Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 01-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 1\ts_withmo_cyy113.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 -0.17028 0. C -2.28804 -2.99086 -0.00001 C -1.40826 -2.28517 -0.79484 C -1.40972 -0.87409 -0.79482 H -0.82412 -0.35618 -1.55392 H -2.60605 -0.54052 0.97063 H -2.60401 -2.62125 0.97054 H -2.4006 -4.06138 -0.10893 H -0.82157 -2.80185 -1.55394 H -2.40564 0.90005 -0.1088 C -4.12627 -0.89133 -0.76369 H -3.96337 -0.33887 -1.68122 H -4.65441 -0.33584 0.00113 C -4.12494 -2.27309 -0.76379 H -4.6519 -2.82974 0.00099 H -3.9607 -2.82516 -1.68131 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C2 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 121.7654 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 120.9547 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.926 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 113.3643 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 87.4067 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 102.0685 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 121.7685 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 120.9583 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 99.9155 calculate D2E/DX2 analytically ! ! A10 A(7,2,8) 113.3667 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 87.3933 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 102.0692 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7165 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.1386 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 118.3411 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.7143 calculate D2E/DX2 analytically ! ! A17 A(1,4,5) 120.1391 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 118.3421 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0848 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6157 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8888 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2016 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6478 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8998 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.8885 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 89.6069 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 90.0706 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9019 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6514 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2053 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,3) 33.4839 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -156.9572 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -170.2689 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,5) -0.71 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -59.6305 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,5) 109.9285 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) -70.7933 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 175.0052 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,14) 52.0695 calculate D2E/DX2 analytically ! ! D10 D(6,1,11,12) 167.3994 calculate D2E/DX2 analytically ! ! D11 D(6,1,11,13) 53.1979 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,14) -69.7378 calculate D2E/DX2 analytically ! ! D13 D(10,1,11,12) 54.0542 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,13) -60.1474 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,14) 176.917 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) -33.4684 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,9) 156.9683 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 170.2574 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 0.6941 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 59.624 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -109.9393 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -52.0715 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -175.0057 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 70.7889 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,11) 69.736 calculate D2E/DX2 analytically ! ! D26 D(7,2,14,15) -53.1982 calculate D2E/DX2 analytically ! ! D27 D(7,2,14,16) -167.4036 calculate D2E/DX2 analytically ! ! D28 D(8,2,14,11) -176.9192 calculate D2E/DX2 analytically ! ! D29 D(8,2,14,15) 60.1467 calculate D2E/DX2 analytically ! ! D30 D(8,2,14,16) -54.0587 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.003 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -169.7457 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) 169.744 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) 0.0013 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,2) 0.0021 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.0089 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.4668 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 102.4874 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5058 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0185 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -102.0149 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0081 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291022 -0.170279 0.000000 2 6 0 -2.288037 -2.990860 -0.000014 3 6 0 -1.408261 -2.285171 -0.794839 4 6 0 -1.409718 -0.874095 -0.794823 5 1 0 -0.824124 -0.356177 -1.553917 6 1 0 -2.606046 -0.540525 0.970625 7 1 0 -2.604008 -2.621253 0.970540 8 1 0 -2.400598 -4.061381 -0.108930 9 1 0 -0.821573 -2.801847 -1.553942 10 1 0 -2.405637 0.900048 -0.108795 11 6 0 -4.126268 -0.891335 -0.763688 12 1 0 -3.963370 -0.338869 -1.681218 13 1 0 -4.654408 -0.335840 0.001128 14 6 0 -4.124945 -2.273092 -0.763792 15 1 0 -4.651897 -2.829743 0.000994 16 1 0 -3.960702 -2.825157 -1.681307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820583 0.000000 3 C 2.425655 1.379764 0.000000 4 C 1.379782 2.425667 1.411077 0.000000 5 H 2.144996 3.391049 2.153702 1.089671 0.000000 6 H 1.085558 2.654696 2.755965 2.158536 3.095568 7 H 2.654653 1.085552 2.158547 2.755975 3.830332 8 H 3.894168 1.081919 2.147120 3.407504 4.278060 9 H 3.391042 2.144979 1.089676 2.153695 2.445671 10 H 1.081930 3.894204 3.407497 2.147108 2.483478 11 C 2.114538 2.893146 3.054720 2.716783 3.437297 12 H 2.377323 3.558967 3.332018 2.755595 3.141874 13 H 2.369178 3.556521 3.869228 3.383972 4.133963 14 C 2.892832 2.114894 2.716888 3.054605 3.897984 15 H 3.556189 2.369345 3.383945 3.869058 4.815405 16 H 3.558511 2.377396 2.755425 3.331669 3.993772 6 7 8 9 10 6 H 0.000000 7 H 2.080729 0.000000 8 H 3.688370 1.811243 0.000000 9 H 3.830321 3.095593 2.483507 0.000000 10 H 1.811232 3.688343 4.961432 4.278053 0.000000 11 C 2.332806 2.883997 3.668220 3.898149 2.568756 12 H 2.985844 3.753527 4.332602 3.994164 2.536525 13 H 2.275436 3.219785 4.355620 4.815606 2.568360 14 C 2.883929 2.332889 2.569084 3.437468 3.667950 15 H 3.219660 2.275376 2.568533 4.134004 4.355351 16 H 3.753316 2.985714 2.536640 3.141798 4.332225 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082797 1.818744 0.000000 14 C 1.381758 2.146857 2.149041 0.000000 15 H 2.149058 3.083563 2.493904 1.082791 0.000000 16 H 2.146882 2.486289 3.083588 1.083321 1.818766 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 0.378150 1.410585 0.509734 2 6 0 0.381133 -1.409996 0.509720 3 6 0 1.260909 -0.704308 -0.285105 4 6 0 1.259454 0.706768 -0.285089 5 1 0 1.845048 1.224685 -1.044183 6 1 0 0.063126 1.040339 1.480359 7 1 0 0.065162 -1.040389 1.480274 8 1 0 0.268571 -2.480517 0.400804 9 1 0 1.847597 -1.220985 -1.044208 10 1 0 0.263536 2.480912 0.400939 11 6 0 -1.457096 0.689530 -0.253954 12 1 0 -1.294198 1.241996 -1.171484 13 1 0 -1.985236 1.245025 0.510862 14 6 0 -1.455775 -0.692227 -0.254058 15 1 0 -1.982727 -1.248878 0.510728 16 1 0 -1.291532 -1.244292 -1.171573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990243 3.8663250 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.714600398162 2.665618411362 0.963257414134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.720236776609 -2.664507218971 0.963230957968 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 2.382773589267 -1.330949663261 -0.538770615602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.380022486562 1.335597531726 -0.538740379984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.486635589482 2.314319786290 -1.973220149101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.119290728210 1.965955367029 2.797472841866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.123138704332 -1.966050713215 2.797312215145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.507525622874 -4.687498550725 0.757409546479 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 3.491452418819 -2.307326729151 -1.973267392254 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 0.498011127626 4.688243494986 0.757664659507 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 -2.753513066951 1.303022942978 -0.479903756837 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 -2.445679586941 2.347032123471 -2.213784175543 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 -3.751552149574 2.352757195166 0.965389025212 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 -2.751015141249 -1.308119371308 -0.480100288355 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 -3.746810985448 -2.360036480780 0.965135801910 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 -2.440641723787 -2.351371288220 -2.213952361169 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 144.0470216115 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) = 0.112860185184 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34937 -0.08914 0.47060 0.36867 0.04137 2 1PX 0.04157 -0.11787 0.05606 -0.05855 0.16480 3 1PY -0.09841 0.03969 0.01118 0.08489 -0.02291 4 1PZ -0.05785 0.03545 -0.05756 0.12103 -0.05065 5 2 C 1S 0.34932 -0.08948 -0.47056 0.36871 -0.04131 6 1PX 0.04137 -0.11778 -0.05600 -0.05837 -0.16474 7 1PY 0.09850 -0.03994 0.01106 -0.08501 -0.02323 8 1PZ -0.05785 0.03550 0.05756 0.12101 0.05071 9 3 C 1S 0.42078 -0.30411 -0.28776 -0.26958 -0.18321 10 1PX -0.08924 -0.01575 0.08290 -0.14967 -0.01618 11 1PY 0.06843 -0.06939 0.20477 -0.20414 0.12111 12 1PZ 0.05899 -0.01164 -0.06470 0.17739 -0.00868 13 4 C 1S 0.42079 -0.30392 0.28791 -0.26963 0.18315 14 1PX -0.08911 -0.01595 -0.08331 -0.15008 0.01588 15 1PY -0.06861 0.06949 0.20456 0.20379 0.12116 16 1PZ 0.05899 -0.01159 0.06470 0.17739 0.00874 17 5 H 1S 0.13873 -0.12358 0.13522 -0.18305 0.11907 18 6 H 1S 0.16153 -0.00769 0.17525 0.23629 -0.03392 19 7 H 1S 0.16151 -0.00781 -0.17525 0.23629 0.03400 20 8 H 1S 0.12143 -0.01637 -0.22680 0.21653 0.00735 21 9 H 1S 0.13873 -0.12367 -0.13516 -0.18303 -0.11913 22 10 H 1S 0.12146 -0.01622 0.22681 0.21652 -0.00733 23 11 C 1S 0.27705 0.50623 0.11916 -0.12795 -0.40901 24 1PX 0.04599 -0.04472 0.03277 0.05731 0.03726 25 1PY -0.06281 -0.14403 0.08525 0.08323 -0.27840 26 1PZ 0.01256 -0.00511 0.01094 0.06221 0.00319 27 12 H 1S 0.11892 0.19667 0.08199 -0.05939 -0.27196 28 13 H 1S 0.11321 0.21072 0.07924 -0.01901 -0.28971 29 14 C 1S 0.27703 0.50614 -0.11954 -0.12804 0.40901 30 1PX 0.04586 -0.04500 -0.03287 0.05745 -0.03666 31 1PY 0.06291 0.14401 0.08507 -0.08306 -0.27848 32 1PZ 0.01256 -0.00509 -0.01092 0.06219 -0.00321 33 15 H 1S 0.11320 0.21066 -0.07940 -0.01907 0.28971 34 16 H 1S 0.11892 0.19660 -0.08215 -0.05944 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.23979 0.06011 -0.00924 -0.00421 0.02881 2 1PX 0.14999 0.01514 -0.08319 -0.24092 -0.00975 3 1PY -0.11900 0.34625 0.09863 0.04796 0.04870 4 1PZ -0.25307 -0.15533 0.15884 0.30683 0.14795 5 2 C 1S 0.23981 0.06007 -0.00922 -0.00422 0.02874 6 1PX -0.14978 0.01586 -0.08301 -0.24084 -0.00976 7 1PY -0.11937 -0.34618 -0.09883 -0.04842 -0.04940 8 1PZ 0.25302 -0.15539 0.15881 0.30684 0.14777 9 3 C 1S -0.28060 0.00138 0.02504 -0.01988 -0.01982 10 1PX -0.07061 0.13055 0.20760 0.18617 0.14042 11 1PY 0.16655 -0.29710 0.03825 0.28631 -0.05512 12 1PZ 0.11738 -0.23168 -0.13231 -0.16009 -0.07100 13 4 C 1S 0.28062 0.00135 0.02507 -0.01991 -0.01974 14 1PX 0.07027 0.12993 0.20770 0.18677 0.14011 15 1PY 0.16673 0.29736 -0.03780 -0.28593 0.05540 16 1PZ -0.11742 -0.23166 -0.13232 -0.16009 -0.07072 17 5 H 1S 0.25963 0.24391 0.13831 0.04718 0.10213 18 6 H 1S -0.24396 -0.14803 0.10463 0.23685 0.10543 19 7 H 1S 0.24394 -0.14806 0.10464 0.23687 0.10515 20 8 H 1S 0.18743 0.26311 0.05772 0.03525 0.03413 21 9 H 1S -0.25959 0.24395 0.13828 0.04721 0.10231 22 10 H 1S -0.18739 0.26314 0.05770 0.03528 0.03366 23 11 C 1S 0.14378 0.01032 -0.00305 -0.02074 0.02210 24 1PX -0.03194 -0.00571 -0.20024 0.10960 0.11629 25 1PY 0.09360 0.09570 0.04443 0.19093 -0.56127 26 1PZ -0.04975 -0.13627 0.42618 -0.22200 -0.02990 27 12 H 1S 0.12475 0.11911 -0.24208 0.19873 -0.17009 28 13 H 1S 0.07762 -0.02119 0.28216 -0.07454 -0.25518 29 14 C 1S -0.14377 0.01038 -0.00305 -0.02074 0.02207 30 1PX 0.03172 -0.00553 -0.20017 0.11001 0.11518 31 1PY 0.09368 -0.09573 -0.04488 -0.19069 0.56150 32 1PZ 0.04969 -0.13628 0.42617 -0.22207 -0.02990 33 15 H 1S -0.07765 -0.02115 0.28217 -0.07457 -0.25523 34 16 H 1S -0.12471 0.11915 -0.24209 0.19876 -0.17005 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.05071 -0.00708 0.05270 0.00572 -0.01051 2 1PX -0.08791 0.31294 0.11405 0.07390 -0.10598 3 1PY 0.48463 -0.04608 0.01146 0.33001 -0.05705 4 1PZ -0.11751 0.22656 -0.29452 -0.03732 0.23674 5 2 C 1S 0.05075 -0.00697 -0.05270 0.00574 0.01052 6 1PX 0.08699 0.31294 -0.11357 0.07455 0.10595 7 1PY 0.48477 0.04658 0.01126 -0.32982 -0.05670 8 1PZ 0.11778 0.22594 0.29489 -0.03749 -0.23676 9 3 C 1S 0.06367 0.02303 0.06560 0.04695 -0.02030 10 1PX -0.14263 0.28464 0.25144 0.04186 -0.14720 11 1PY 0.00381 -0.18446 -0.02527 0.38712 -0.00556 12 1PZ 0.20131 0.27634 -0.20650 0.19843 0.13748 13 4 C 1S -0.06369 0.02317 -0.06556 0.04696 0.02027 14 1PX 0.14288 0.28467 -0.25092 0.04277 0.14711 15 1PY 0.00428 0.18510 -0.02554 -0.38704 -0.00520 16 1PZ -0.20133 0.27607 0.20696 0.19837 -0.13766 17 5 H 1S 0.12700 0.05466 -0.27260 -0.22245 0.16194 18 6 H 1S -0.18662 0.09147 -0.20038 -0.15846 0.18453 19 7 H 1S 0.18678 0.09101 0.20053 -0.15856 -0.18446 20 8 H 1S -0.34736 -0.08484 -0.05384 0.26970 0.06252 21 9 H 1S -0.12684 0.05421 0.27268 -0.22253 -0.16187 22 10 H 1S 0.34736 -0.08500 0.05373 0.26971 -0.06260 23 11 C 1S -0.02233 0.01003 0.00110 0.00355 -0.00034 24 1PX 0.00032 -0.30342 0.11889 -0.16826 0.15858 25 1PY -0.00391 0.03383 0.00199 -0.10881 -0.00076 26 1PZ -0.04551 -0.18938 -0.26996 -0.04931 -0.37579 27 12 H 1S 0.02437 0.09158 0.19983 -0.03128 0.27945 28 13 H 1S -0.03514 0.02514 -0.20541 -0.00888 -0.28241 29 14 C 1S 0.02237 0.01005 -0.00108 0.00359 0.00033 30 1PX -0.00022 -0.30311 -0.11942 -0.16849 -0.15845 31 1PY -0.00314 -0.03440 0.00168 0.10849 -0.00116 32 1PZ 0.04544 -0.18970 0.26965 -0.04917 0.37581 33 15 H 1S 0.03480 0.02484 0.20545 -0.00879 0.28239 34 16 H 1S -0.02460 0.09178 -0.19971 -0.03138 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05710 -0.04506 -0.08131 -0.01833 -0.04930 2 1PX -0.46742 0.03993 0.47968 -0.02950 0.34798 3 1PY -0.16008 0.03991 0.14512 0.00662 0.09856 4 1PZ -0.26477 -0.03982 0.28361 -0.02107 0.17993 5 2 C 1S -0.05796 -0.04386 -0.08130 0.01809 0.04922 6 1PX 0.46857 0.03045 0.47998 0.03091 -0.34799 7 1PY -0.15997 -0.03658 -0.14422 0.00625 0.09782 8 1PZ 0.26397 -0.04523 0.28363 0.02193 -0.17986 9 3 C 1S -0.00041 0.00636 -0.00424 -0.01677 0.05367 10 1PX 0.21015 0.33969 -0.22850 -0.34399 0.30370 11 1PY -0.03527 -0.02112 0.04709 0.00899 -0.00258 12 1PZ 0.25717 0.29398 -0.20864 -0.29278 0.29850 13 4 C 1S 0.00055 0.00637 -0.00427 0.01677 -0.05368 14 1PX -0.20299 0.34393 -0.22928 0.34332 -0.30372 15 1PY -0.03528 0.02255 -0.04759 0.00957 -0.00322 16 1PZ -0.25102 0.29923 -0.20937 0.29220 -0.29855 17 5 H 1S 0.05366 -0.00719 -0.03353 -0.01103 0.00100 18 6 H 1S 0.00560 -0.09712 0.01213 -0.07275 0.01734 19 7 H 1S -0.00762 -0.09696 0.01191 0.07276 -0.01733 20 8 H 1S 0.04141 0.00832 0.00708 0.00184 0.02128 21 9 H 1S -0.05381 -0.00610 -0.03356 0.01092 -0.00102 22 10 H 1S -0.04123 0.00913 0.00712 -0.00186 -0.02127 23 11 C 1S -0.02478 0.07542 0.04527 0.07023 0.05853 24 1PX 0.22286 0.47493 0.21332 0.48738 0.34848 25 1PY -0.02144 0.10070 0.04227 0.07085 0.05667 26 1PZ 0.11082 0.18461 0.09054 0.19709 0.14647 27 12 H 1S -0.07544 0.02428 0.04280 -0.03124 -0.00196 28 13 H 1S -0.05210 0.01060 0.04862 -0.04300 0.00081 29 14 C 1S 0.02632 0.07484 0.04546 -0.07003 -0.05845 30 1PX -0.21310 0.47963 0.21495 -0.48693 -0.34845 31 1PY -0.02394 -0.09932 -0.04206 0.06976 0.05597 32 1PZ -0.10707 0.18690 0.09118 -0.19688 -0.14644 33 15 H 1S 0.05230 0.00956 0.04848 0.04312 -0.00077 34 16 H 1S 0.07590 0.02273 0.04268 0.03132 0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03960 -0.14405 0.02919 -0.01869 0.14532 2 1PX -0.13031 -0.22027 0.00106 -0.00924 0.10977 3 1PY 0.22588 0.08903 0.00203 0.04000 -0.40393 4 1PZ 0.02711 0.31191 0.00547 -0.01833 0.07991 5 2 C 1S 0.03954 -0.14404 -0.02924 -0.01865 0.14530 6 1PX 0.12974 -0.22012 -0.00110 -0.00916 0.10890 7 1PY 0.22605 -0.08960 0.00183 -0.04001 0.40408 8 1PZ -0.02696 0.31186 -0.00553 -0.01828 0.07993 9 3 C 1S 0.14338 0.07210 -0.00618 0.02412 -0.24193 10 1PX 0.05649 -0.29660 0.00664 -0.00118 0.07207 11 1PY 0.56925 -0.06271 -0.03707 -0.01721 0.15084 12 1PZ -0.04730 0.29523 0.00636 0.00458 -0.06965 13 4 C 1S -0.14332 0.07220 0.00628 0.02409 -0.24203 14 1PX -0.05782 -0.29675 -0.00658 -0.00117 0.07245 15 1PY 0.56917 0.06184 -0.03702 0.01727 -0.15055 16 1PZ 0.04744 0.29521 -0.00634 0.00459 -0.06970 17 5 H 1S -0.11075 0.31077 0.01447 -0.02079 0.16610 18 6 H 1S 0.07516 -0.20587 -0.01947 0.03869 -0.28604 19 7 H 1S -0.07523 -0.20580 0.01961 0.03860 -0.28603 20 8 H 1S 0.24692 0.04550 0.02650 -0.02827 0.29827 21 9 H 1S 0.11086 0.31074 -0.01455 -0.02076 0.16615 22 10 H 1S -0.24695 0.04563 -0.02667 -0.02825 0.29829 23 11 C 1S -0.01088 0.00309 -0.20517 -0.02474 0.01616 24 1PX -0.00025 0.01143 -0.06864 0.17225 0.00047 25 1PY 0.02361 0.00187 0.62742 -0.02171 0.01629 26 1PZ -0.00048 -0.00452 -0.02636 -0.39936 -0.04774 27 12 H 1S -0.00329 -0.00745 -0.16702 -0.36561 -0.06338 28 13 H 1S -0.00908 0.00537 -0.16510 0.41262 0.02799 29 14 C 1S 0.01089 0.00309 0.20518 -0.02512 0.01623 30 1PX 0.00020 0.01143 0.06772 0.17208 0.00053 31 1PY 0.02361 -0.00184 0.62756 0.02089 -0.01611 32 1PZ 0.00049 -0.00453 0.02568 -0.39926 -0.04771 33 15 H 1S 0.00907 0.00538 0.16583 0.41221 0.02802 34 16 H 1S 0.00328 -0.00746 0.16628 -0.36584 -0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21331 -0.16693 0.39972 0.00825 0.18656 2 1PX 0.23200 0.01921 -0.04595 0.01076 -0.05111 3 1PY -0.03843 0.11582 0.14269 0.01529 0.36972 4 1PZ -0.34144 -0.15121 0.14485 0.01119 -0.00792 5 2 C 1S -0.21335 0.16689 0.39963 -0.00829 -0.18662 6 1PX -0.23194 -0.01943 -0.04572 -0.01076 0.05057 7 1PY -0.03899 0.11578 -0.14260 0.01527 0.36980 8 1PZ 0.34144 0.15109 0.14482 -0.01121 0.00766 9 3 C 1S 0.35219 -0.34038 -0.00638 -0.07374 -0.15164 10 1PX -0.24865 -0.13153 0.05825 -0.04256 0.07887 11 1PY -0.03143 -0.05545 0.03319 0.00477 -0.28427 12 1PZ 0.17400 0.15565 -0.08049 0.07040 -0.10155 13 4 C 1S -0.35218 0.34028 -0.00623 0.07373 0.15126 14 1PX 0.24866 0.13161 0.05832 0.04254 -0.07838 15 1PY -0.03090 -0.05525 -0.03322 0.00485 -0.28473 16 1PZ -0.17392 -0.15560 -0.08053 -0.07039 0.10171 17 5 H 1S 0.04819 -0.39970 -0.05175 -0.11423 0.11051 18 6 H 1S 0.20150 0.31418 -0.32125 0.00307 -0.02453 19 7 H 1S -0.20147 -0.31407 -0.32126 -0.00301 0.02481 20 8 H 1S 0.14853 0.00136 -0.38429 0.00005 0.43424 21 9 H 1S -0.04811 0.39984 -0.05169 0.11426 -0.10999 22 10 H 1S -0.14857 -0.00134 -0.38449 -0.00001 -0.43421 23 11 C 1S 0.00713 -0.08895 0.09921 0.47080 0.02686 24 1PX -0.01919 0.03849 -0.02259 -0.13201 0.00499 25 1PY -0.00771 0.02382 0.06784 -0.03118 -0.04030 26 1PZ -0.00274 -0.01451 -0.01960 0.06230 -0.02912 27 12 H 1S -0.00437 0.03595 -0.10352 -0.25306 -0.01887 28 13 H 1S -0.00311 0.07164 -0.07819 -0.40775 0.02318 29 14 C 1S -0.00714 0.08896 0.09918 -0.47075 -0.02695 30 1PX 0.01918 -0.03853 -0.02242 0.13201 -0.00491 31 1PY -0.00767 0.02374 -0.06797 -0.03094 -0.04024 32 1PZ 0.00279 0.01454 -0.01955 -0.06236 0.02914 33 15 H 1S 0.00308 -0.07166 -0.07823 0.40772 -0.02311 34 16 H 1S 0.00441 -0.03593 -0.10351 0.25298 0.01898 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09229 -0.00026 0.10179 0.31161 2 1PX 0.12651 -0.00506 -0.04614 -0.02334 3 1PY 0.14311 0.02427 -0.01155 -0.08961 4 1PZ -0.22870 -0.00993 0.05704 0.17359 5 2 C 1S 0.09247 0.00205 0.10162 -0.31172 6 1PX 0.12678 0.00422 -0.04624 0.02359 7 1PY -0.14329 0.02448 0.01100 -0.08959 8 1PZ -0.22881 0.01091 0.05678 -0.17362 9 3 C 1S -0.29808 -0.01251 0.01764 -0.06277 10 1PX -0.06834 0.01066 0.03839 -0.19804 11 1PY 0.24356 -0.02382 -0.01469 0.05183 12 1PZ 0.12824 -0.01423 -0.02845 0.26131 13 4 C 1S -0.29832 0.01280 0.01749 0.06280 14 1PX 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0.03544 -0.02434 -0.04796 1.07114 5 2 C 1S -0.03375 0.04134 0.02949 0.01850 1.12397 6 1PX 0.04144 -0.22933 -0.07250 -0.12799 -0.03115 7 1PY -0.02942 0.07198 0.02695 0.04445 -0.03053 8 1PZ 0.01852 -0.12791 -0.04471 -0.11506 0.03545 9 3 C 1S -0.00276 -0.00242 0.01311 -0.00890 0.29854 10 1PX -0.00708 0.00221 0.01874 -0.01476 -0.36380 11 1PY -0.00749 -0.02567 0.01552 0.00068 -0.23924 12 1PZ -0.01580 -0.02079 0.00111 -0.01487 0.25180 13 4 C 1S 0.29852 0.33426 -0.25577 -0.27036 -0.00276 14 1PX -0.36436 0.19573 0.34437 0.51672 -0.00709 15 1PY 0.23845 0.30687 -0.06587 -0.18025 0.00748 16 1PZ 0.25174 0.62774 -0.12714 0.07676 -0.01580 17 5 H 1S -0.01270 -0.01420 0.00700 0.02011 0.03982 18 6 H 1S 0.55216 -0.24638 -0.30672 0.70777 0.00452 19 7 H 1S 0.00452 -0.00084 -0.01640 0.00242 0.55217 20 8 H 1S 0.01342 -0.01321 -0.00997 -0.00218 0.55287 21 9 H 1S 0.03982 0.05914 -0.02662 -0.02001 -0.01270 22 10 H 1S 0.55286 -0.07353 0.80668 -0.10560 0.01343 23 11 C 1S 0.01376 -0.10903 -0.04839 -0.06673 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.85080 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 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 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 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 1.02277 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98515 3 1PY 1.08813 4 1PZ 1.07114 5 2 C 1S 1.12397 6 1PX 0.98521 7 1PY 1.08811 8 1PZ 1.07117 9 3 C 1S 1.10056 10 1PX 1.00961 11 1PY 0.99303 12 1PZ 1.05068 13 4 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99315 16 1PZ 1.05072 17 5 H 1S 0.86249 18 6 H 1S 0.85080 19 7 H 1S 0.85079 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.86535 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02277 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268388 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850802 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865348 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.268388 2 C -0.268466 3 C -0.153870 4 C -0.153947 5 H 0.137505 6 H 0.149198 7 H 0.149206 8 H 0.134661 9 H 0.137499 10 H 0.134652 11 C -0.280315 12 H 0.143852 13 H 0.137446 14 C -0.280337 15 H 0.137448 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015462 2 C 0.015401 3 C -0.016371 4 C -0.016442 11 C 0.000983 14 C 0.000967 APT charges: 1 1 C -0.268388 2 C -0.268466 3 C -0.153870 4 C -0.153947 5 H 0.137505 6 H 0.149198 7 H 0.149206 8 H 0.134661 9 H 0.137499 10 H 0.134652 11 C -0.280315 12 H 0.143852 13 H 0.137446 14 C -0.280337 15 H 0.137448 16 H 0.143856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015462 2 C 0.015401 3 C -0.016371 4 C -0.016442 11 C 0.000983 14 C 0.000967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5519 N-N= 1.440470216115D+02 E-N=-2.461440294978D+02 KE=-2.102708291707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971436 3 O -0.926219 -0.941263 4 O -0.805966 -0.818325 5 O -0.751841 -0.777569 6 O -0.656495 -0.680202 7 O -0.619261 -0.613088 8 O -0.588254 -0.586488 9 O -0.530474 -0.499585 10 O -0.512343 -0.489805 11 O -0.501746 -0.505155 12 O -0.462290 -0.453821 13 O -0.461045 -0.480585 14 O -0.440221 -0.447714 15 O -0.429247 -0.457708 16 O -0.327549 -0.360863 17 O -0.325327 -0.354728 18 V 0.017320 -0.260070 19 V 0.030668 -0.254563 20 V 0.098263 -0.218327 21 V 0.184952 -0.168039 22 V 0.193657 -0.188131 23 V 0.209699 -0.151704 24 V 0.210098 -0.237065 25 V 0.216292 -0.211603 26 V 0.218229 -0.178889 27 V 0.224919 -0.243710 28 V 0.229015 -0.244548 29 V 0.234959 -0.245857 30 V 0.238253 -0.189007 31 V 0.239730 -0.207079 32 V 0.244455 -0.201748 33 V 0.244618 -0.228604 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708291707D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 -0.006 60.152 -7.641 -0.009 24.972 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002791 0.000001438 0.000000342 2 6 -0.000015074 0.000010794 -0.000006053 3 6 0.000007238 -0.000018163 -0.000000952 4 6 0.000000992 0.000013065 -0.000002515 5 1 0.000001472 -0.000000038 0.000000527 6 1 -0.000001615 -0.000003401 -0.000000668 7 1 0.000002647 0.000000851 -0.000000089 8 1 -0.000002183 0.000000640 -0.000000065 9 1 0.000000511 0.000000017 0.000000100 10 1 -0.000006312 -0.000001939 -0.000002095 11 6 -0.000000318 0.000013455 -0.000000950 12 1 0.000007422 0.000001179 0.000001334 13 1 -0.000000415 0.000001411 0.000003679 14 6 0.000008981 -0.000017342 0.000008699 15 1 0.000000326 -0.000001236 0.000000969 16 1 -0.000000882 -0.000000728 -0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018163 RMS 0.000006041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012879 RMS 0.000003298 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10734 Eigenvalues --- 0.11016 0.12590 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40491 0.56160 Eigenvalues --- 0.56702 0.64387 Eigenvectors required to have negative eigenvalues: R4 R8 R14 R9 D39 1 -0.59273 -0.59259 0.16023 -0.15735 0.15618 D43 D1 D16 R1 R5 1 -0.15617 0.13974 -0.13971 0.13643 0.13639 RFO step: Lambda0=1.557343914D-09 Lambda=-1.25667368D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008744 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00000 0.00000 -0.00003 -0.00003 2.60738 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R4 3.99590 -0.00001 0.00000 0.00036 0.00036 3.99626 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R7 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99657 -0.00001 0.00000 -0.00031 -0.00031 3.99626 R9 2.66655 0.00001 0.00000 0.00006 0.00006 2.66661 R10 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61114 0.00001 0.00000 0.00000 0.00000 2.61114 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A2 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A3 1.74404 0.00001 0.00000 -0.00003 -0.00003 1.74401 A4 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A5 1.52553 0.00000 0.00000 -0.00016 -0.00016 1.52537 A6 1.78143 -0.00001 0.00000 -0.00009 -0.00009 1.78134 A7 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A8 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A9 1.74385 0.00001 0.00000 0.00015 0.00015 1.74401 A10 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A11 1.52530 0.00000 0.00000 0.00007 0.00007 1.52537 A12 1.78144 0.00000 0.00000 -0.00010 -0.00010 1.78134 A13 2.10690 -0.00001 0.00000 -0.00006 -0.00006 2.10684 A14 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A15 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A16 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A17 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A18 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A19 1.57228 0.00000 0.00000 -0.00019 -0.00019 1.57209 A20 1.56409 0.00000 0.00000 -0.00008 -0.00008 1.56401 A21 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A22 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A23 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A24 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A25 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A26 1.56394 0.00000 0.00000 0.00007 0.00007 1.56401 A27 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A28 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A29 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A30 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 0.58440 0.00000 0.00000 -0.00015 -0.00015 0.58425 D2 -2.73942 0.00000 0.00000 -0.00011 -0.00011 -2.73953 D3 -2.97175 0.00000 0.00000 0.00016 0.00016 -2.97159 D4 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D5 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D6 1.91861 0.00000 0.00000 0.00010 0.00010 1.91871 D7 -1.23558 0.00000 0.00000 0.00008 0.00008 -1.23549 D8 3.05442 0.00000 0.00000 0.00003 0.00003 3.05445 D9 0.90878 0.00000 0.00000 0.00004 0.00004 0.90882 D10 2.92167 0.00000 0.00000 0.00011 0.00011 2.92179 D11 0.92848 0.00000 0.00000 0.00006 0.00006 0.92854 D12 -1.21715 0.00000 0.00000 0.00007 0.00007 -1.21709 D13 0.94342 0.00000 0.00000 0.00012 0.00012 0.94354 D14 -1.04977 0.00000 0.00000 0.00006 0.00006 -1.04971 D15 3.08778 0.00000 0.00000 0.00007 0.00007 3.08785 D16 -0.58413 0.00000 0.00000 -0.00012 -0.00012 -0.58425 D17 2.73961 0.00000 0.00000 -0.00008 -0.00008 2.73953 D18 2.97155 0.00000 0.00000 0.00004 0.00004 2.97159 D19 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D20 1.04063 0.00000 0.00000 0.00005 0.00005 1.04069 D21 -1.91880 0.00000 0.00000 0.00009 0.00009 -1.91871 D22 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D23 -3.05443 0.00000 0.00000 -0.00002 -0.00002 -3.05445 D24 1.23550 0.00000 0.00000 -0.00001 -0.00001 1.23549 D25 1.21712 0.00000 0.00000 -0.00004 -0.00004 1.21709 D26 -0.92848 0.00000 0.00000 -0.00005 -0.00005 -0.92854 D27 -2.92174 0.00000 0.00000 -0.00004 -0.00004 -2.92179 D28 -3.08782 0.00000 0.00000 -0.00003 -0.00003 -3.08785 D29 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D30 -0.94350 0.00000 0.00000 -0.00004 -0.00004 -0.94354 D31 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D32 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D33 2.96259 0.00000 0.00000 0.00002 0.00002 2.96261 D34 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 1.78039 0.00000 0.00000 0.00004 0.00004 1.78043 D37 -1.78838 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D38 1.78874 0.00000 0.00000 -0.00027 -0.00027 1.78847 D39 -2.71409 0.00000 0.00000 -0.00020 -0.00020 -2.71429 D40 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D41 -1.78050 0.00000 0.00000 0.00007 0.00007 -1.78043 D42 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D43 2.71427 0.00000 0.00000 0.00002 0.00002 2.71429 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.504696D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(2,14) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,6) 121.7654 -DE/DX = 0.0 ! ! A2 A(4,1,10) 120.9547 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.926 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.3643 -DE/DX = 0.0 ! ! A5 A(6,1,11) 87.4067 -DE/DX = 0.0 ! ! A6 A(10,1,11) 102.0685 -DE/DX = 0.0 ! ! A7 A(3,2,7) 121.7685 -DE/DX = 0.0 ! ! A8 A(3,2,8) 120.9583 -DE/DX = 0.0 ! ! A9 A(3,2,14) 99.9155 -DE/DX = 0.0 ! ! A10 A(7,2,8) 113.3667 -DE/DX = 0.0 ! ! A11 A(7,2,14) 87.3933 -DE/DX = 0.0 ! ! A12 A(8,2,14) 102.0692 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7165 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.1386 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.3411 -DE/DX = 0.0 ! ! A16 A(1,4,3) 120.7143 -DE/DX = 0.0 ! ! A17 A(1,4,5) 120.1391 -DE/DX = 0.0 ! ! A18 A(3,4,5) 118.3421 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0848 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6157 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8888 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2016 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6478 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8998 -DE/DX = 0.0 ! ! A25 A(2,14,11) 109.8885 -DE/DX = 0.0 ! ! A26 A(2,14,15) 89.6069 -DE/DX = 0.0 ! ! A27 A(2,14,16) 90.0706 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9019 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6514 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2053 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) 33.4839 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -156.9572 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -170.2689 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) -0.71 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6305 -DE/DX = 0.0 ! ! D6 D(11,1,4,5) 109.9285 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -70.7933 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 175.0052 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 52.0695 -DE/DX = 0.0 ! ! D10 D(6,1,11,12) 167.3994 -DE/DX = 0.0 ! ! D11 D(6,1,11,13) 53.1979 -DE/DX = 0.0 ! ! D12 D(6,1,11,14) -69.7378 -DE/DX = 0.0 ! ! D13 D(10,1,11,12) 54.0542 -DE/DX = 0.0 ! ! D14 D(10,1,11,13) -60.1474 -DE/DX = 0.0 ! ! D15 D(10,1,11,14) 176.917 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) -33.4684 -DE/DX = 0.0 ! ! D17 D(7,2,3,9) 156.9683 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 170.2574 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.6941 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 59.624 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -109.9393 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -52.0715 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -175.0057 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 70.7889 -DE/DX = 0.0 ! ! D25 D(7,2,14,11) 69.736 -DE/DX = 0.0 ! ! D26 D(7,2,14,15) -53.1982 -DE/DX = 0.0 ! ! D27 D(7,2,14,16) -167.4036 -DE/DX = 0.0 ! ! D28 D(8,2,14,11) -176.9192 -DE/DX = 0.0 ! ! D29 D(8,2,14,15) 60.1467 -DE/DX = 0.0 ! ! D30 D(8,2,14,16) -54.0587 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.003 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -169.7457 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) 169.744 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) 0.0013 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) 0.0021 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.0089 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.4668 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 102.4874 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5058 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0185 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -102.0149 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0081 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291022 -0.170279 0.000000 2 6 0 -2.288037 -2.990860 -0.000014 3 6 0 -1.408261 -2.285171 -0.794839 4 6 0 -1.409718 -0.874095 -0.794823 5 1 0 -0.824124 -0.356177 -1.553917 6 1 0 -2.606046 -0.540525 0.970625 7 1 0 -2.604008 -2.621253 0.970540 8 1 0 -2.400598 -4.061381 -0.108930 9 1 0 -0.821573 -2.801847 -1.553942 10 1 0 -2.405637 0.900048 -0.108795 11 6 0 -4.126268 -0.891335 -0.763688 12 1 0 -3.963370 -0.338869 -1.681218 13 1 0 -4.654408 -0.335840 0.001128 14 6 0 -4.124945 -2.273092 -0.763792 15 1 0 -4.651897 -2.829743 0.000994 16 1 0 -3.960702 -2.825157 -1.681307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820583 0.000000 3 C 2.425655 1.379764 0.000000 4 C 1.379782 2.425667 1.411077 0.000000 5 H 2.144996 3.391049 2.153702 1.089671 0.000000 6 H 1.085558 2.654696 2.755965 2.158536 3.095568 7 H 2.654653 1.085552 2.158547 2.755975 3.830332 8 H 3.894168 1.081919 2.147120 3.407504 4.278060 9 H 3.391042 2.144979 1.089676 2.153695 2.445671 10 H 1.081930 3.894204 3.407497 2.147108 2.483478 11 C 2.114538 2.893146 3.054720 2.716783 3.437297 12 H 2.377323 3.558967 3.332018 2.755595 3.141874 13 H 2.369178 3.556521 3.869228 3.383972 4.133963 14 C 2.892832 2.114894 2.716888 3.054605 3.897984 15 H 3.556189 2.369345 3.383945 3.869058 4.815405 16 H 3.558511 2.377396 2.755425 3.331669 3.993772 6 7 8 9 10 6 H 0.000000 7 H 2.080729 0.000000 8 H 3.688370 1.811243 0.000000 9 H 3.830321 3.095593 2.483507 0.000000 10 H 1.811232 3.688343 4.961432 4.278053 0.000000 11 C 2.332806 2.883997 3.668220 3.898149 2.568756 12 H 2.985844 3.753527 4.332602 3.994164 2.536525 13 H 2.275436 3.219785 4.355620 4.815606 2.568360 14 C 2.883929 2.332889 2.569084 3.437468 3.667950 15 H 3.219660 2.275376 2.568533 4.134004 4.355351 16 H 3.753316 2.985714 2.536640 3.141798 4.332225 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082797 1.818744 0.000000 14 C 1.381758 2.146857 2.149041 0.000000 15 H 2.149058 3.083563 2.493904 1.082791 0.000000 16 H 2.146882 2.486289 3.083588 1.083321 1.818766 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 0.378150 1.410585 0.509734 2 6 0 0.381133 -1.409996 0.509720 3 6 0 1.260909 -0.704308 -0.285105 4 6 0 1.259454 0.706768 -0.285089 5 1 0 1.845048 1.224685 -1.044183 6 1 0 0.063126 1.040339 1.480359 7 1 0 0.065162 -1.040389 1.480274 8 1 0 0.268571 -2.480517 0.400804 9 1 0 1.847597 -1.220985 -1.044208 10 1 0 0.263536 2.480912 0.400939 11 6 0 -1.457096 0.689530 -0.253954 12 1 0 -1.294198 1.241996 -1.171484 13 1 0 -1.985236 1.245025 0.510862 14 6 0 -1.455775 -0.692227 -0.254058 15 1 0 -1.982727 -1.248878 0.510728 16 1 0 -1.291532 -1.244292 -1.171573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990243 3.8663250 2.4556841 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|CYY113|01-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.29102165,-0.1 7027864,0.|C,-2.28803665,-2.99085964,-0.000014|C,-1.40826065,-2.285170 64,-0.794839|C,-1.40971765,-0.87409464,-0.794823|H,-0.82412365,-0.3561 7664,-1.553917|H,-2.60604565,-0.54052464,0.970625|H,-2.60400765,-2.621 25264,0.97054|H,-2.40059765,-4.06138064,-0.10893|H,-0.82157265,-2.8018 4664,-1.553942|H,-2.40563665,0.90004836,-0.108795|C,-4.12626765,-0.891 33464,-0.763688|H,-3.96336965,-0.33886864,-1.681218|H,-4.65440765,-0.3 3583964,0.001128|C,-4.12494465,-2.27309164,-0.763792|H,-4.65189665,-2. 82974264,0.000994|H,-3.96070165,-2.82515664,-1.681307||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1128602|RMSD=2.455e-009|RMSF=6.041e-006|Dipol e=-0.209186,-0.0001233,0.0581392|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H 10)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 10:38:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\ts_withmo_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.29102165,-0.17027864,0. C,0,-2.28803665,-2.99085964,-0.000014 C,0,-1.40826065,-2.28517064,-0.794839 C,0,-1.40971765,-0.87409464,-0.794823 H,0,-0.82412365,-0.35617664,-1.553917 H,0,-2.60604565,-0.54052464,0.970625 H,0,-2.60400765,-2.62125264,0.97054 H,0,-2.40059765,-4.06138064,-0.10893 H,0,-0.82157265,-2.80184664,-1.553942 H,0,-2.40563665,0.90004836,-0.108795 C,0,-4.12626765,-0.89133464,-0.763688 H,0,-3.96336965,-0.33886864,-1.681218 H,0,-4.65440765,-0.33583964,0.001128 C,0,-4.12494465,-2.27309164,-0.763792 H,0,-4.65189665,-2.82974264,0.000994 H,0,-3.96070165,-2.82515664,-1.681307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,6) 121.7654 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 120.9547 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.926 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 113.3643 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 87.4067 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 102.0685 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 121.7685 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 120.9583 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 99.9155 calculate D2E/DX2 analytically ! ! A10 A(7,2,8) 113.3667 calculate D2E/DX2 analytically ! ! A11 A(7,2,14) 87.3933 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 102.0692 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.7165 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.1386 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 118.3411 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.7143 calculate D2E/DX2 analytically ! ! A17 A(1,4,5) 120.1391 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 118.3421 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.0848 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 89.6157 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.8888 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2016 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6478 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8998 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 109.8885 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 89.6069 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 90.0706 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9019 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6514 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2053 calculate D2E/DX2 analytically ! ! D1 D(6,1,4,3) 33.4839 calculate D2E/DX2 analytically ! ! D2 D(6,1,4,5) -156.9572 calculate D2E/DX2 analytically ! ! D3 D(10,1,4,3) -170.2689 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,5) -0.71 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -59.6305 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,5) 109.9285 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) -70.7933 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 175.0052 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,14) 52.0695 calculate D2E/DX2 analytically ! ! D10 D(6,1,11,12) 167.3994 calculate D2E/DX2 analytically ! ! D11 D(6,1,11,13) 53.1979 calculate D2E/DX2 analytically ! ! D12 D(6,1,11,14) -69.7378 calculate D2E/DX2 analytically ! ! D13 D(10,1,11,12) 54.0542 calculate D2E/DX2 analytically ! ! D14 D(10,1,11,13) -60.1474 calculate D2E/DX2 analytically ! ! D15 D(10,1,11,14) 176.917 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,4) -33.4684 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,9) 156.9683 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 170.2574 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 0.6941 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 59.624 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -109.9393 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -52.0715 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -175.0057 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 70.7889 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,11) 69.736 calculate D2E/DX2 analytically ! ! D26 D(7,2,14,15) -53.1982 calculate D2E/DX2 analytically ! ! D27 D(7,2,14,16) -167.4036 calculate D2E/DX2 analytically ! ! D28 D(8,2,14,11) -176.9192 calculate D2E/DX2 analytically ! ! D29 D(8,2,14,15) 60.1467 calculate D2E/DX2 analytically ! ! D30 D(8,2,14,16) -54.0587 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.003 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -169.7457 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) 169.744 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) 0.0013 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,2) 0.0021 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.0089 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -102.4668 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 102.4874 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -155.5058 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0185 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -102.0149 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0081 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 155.5161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291022 -0.170279 0.000000 2 6 0 -2.288037 -2.990860 -0.000014 3 6 0 -1.408261 -2.285171 -0.794839 4 6 0 -1.409718 -0.874095 -0.794823 5 1 0 -0.824124 -0.356177 -1.553917 6 1 0 -2.606046 -0.540525 0.970625 7 1 0 -2.604008 -2.621253 0.970540 8 1 0 -2.400598 -4.061381 -0.108930 9 1 0 -0.821573 -2.801847 -1.553942 10 1 0 -2.405637 0.900048 -0.108795 11 6 0 -4.126268 -0.891335 -0.763688 12 1 0 -3.963370 -0.338869 -1.681218 13 1 0 -4.654408 -0.335840 0.001128 14 6 0 -4.124945 -2.273092 -0.763792 15 1 0 -4.651897 -2.829743 0.000994 16 1 0 -3.960702 -2.825157 -1.681307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820583 0.000000 3 C 2.425655 1.379764 0.000000 4 C 1.379782 2.425667 1.411077 0.000000 5 H 2.144996 3.391049 2.153702 1.089671 0.000000 6 H 1.085558 2.654696 2.755965 2.158536 3.095568 7 H 2.654653 1.085552 2.158547 2.755975 3.830332 8 H 3.894168 1.081919 2.147120 3.407504 4.278060 9 H 3.391042 2.144979 1.089676 2.153695 2.445671 10 H 1.081930 3.894204 3.407497 2.147108 2.483478 11 C 2.114538 2.893146 3.054720 2.716783 3.437297 12 H 2.377323 3.558967 3.332018 2.755595 3.141874 13 H 2.369178 3.556521 3.869228 3.383972 4.133963 14 C 2.892832 2.114894 2.716888 3.054605 3.897984 15 H 3.556189 2.369345 3.383945 3.869058 4.815405 16 H 3.558511 2.377396 2.755425 3.331669 3.993772 6 7 8 9 10 6 H 0.000000 7 H 2.080729 0.000000 8 H 3.688370 1.811243 0.000000 9 H 3.830321 3.095593 2.483507 0.000000 10 H 1.811232 3.688343 4.961432 4.278053 0.000000 11 C 2.332806 2.883997 3.668220 3.898149 2.568756 12 H 2.985844 3.753527 4.332602 3.994164 2.536525 13 H 2.275436 3.219785 4.355620 4.815606 2.568360 14 C 2.883929 2.332889 2.569084 3.437468 3.667950 15 H 3.219660 2.275376 2.568533 4.134004 4.355351 16 H 3.753316 2.985714 2.536640 3.141798 4.332225 11 12 13 14 15 11 C 0.000000 12 H 1.083335 0.000000 13 H 1.082797 1.818744 0.000000 14 C 1.381758 2.146857 2.149041 0.000000 15 H 2.149058 3.083563 2.493904 1.082791 0.000000 16 H 2.146882 2.486289 3.083588 1.083321 1.818766 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 0.378150 1.410585 0.509734 2 6 0 0.381133 -1.409996 0.509720 3 6 0 1.260909 -0.704308 -0.285105 4 6 0 1.259454 0.706768 -0.285089 5 1 0 1.845048 1.224685 -1.044183 6 1 0 0.063126 1.040339 1.480359 7 1 0 0.065162 -1.040389 1.480274 8 1 0 0.268571 -2.480517 0.400804 9 1 0 1.847597 -1.220985 -1.044208 10 1 0 0.263536 2.480912 0.400939 11 6 0 -1.457096 0.689530 -0.253954 12 1 0 -1.294198 1.241996 -1.171484 13 1 0 -1.985236 1.245025 0.510862 14 6 0 -1.455775 -0.692227 -0.254058 15 1 0 -1.982727 -1.248878 0.510728 16 1 0 -1.291532 -1.244292 -1.171573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990243 3.8663250 2.4556841 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.714600398162 2.665618411362 0.963257414134 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.720236776609 -2.664507218971 0.963230957968 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 2.382773589267 -1.330949663261 -0.538770615602 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.380022486562 1.335597531726 -0.538740379984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.486635589482 2.314319786290 -1.973220149101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.119290728210 1.965955367029 2.797472841866 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.123138704332 -1.966050713215 2.797312215145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.507525622874 -4.687498550725 0.757409546479 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 3.491452418819 -2.307326729151 -1.973267392254 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 0.498011127626 4.688243494986 0.757664659507 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 -2.753513066951 1.303022942978 -0.479903756837 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 -2.445679586941 2.347032123471 -2.213784175543 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 -3.751552149574 2.352757195166 0.965389025212 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 -2.751015141249 -1.308119371308 -0.480100288355 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 -3.746810985448 -2.360036480780 0.965135801910 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 -2.440641723787 -2.351371288220 -2.213952361169 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 144.0470216115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 1\ts_withmo_cyy113.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) = 0.112860185184 A.U. after 2 cycles NFock= 1 Conv=0.19D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.07D-08 Max=3.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.43D-09 Max=1.15D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.95D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34937 -0.08914 0.47060 0.36867 0.04137 2 1PX 0.04157 -0.11787 0.05606 -0.05855 0.16480 3 1PY -0.09841 0.03969 0.01118 0.08489 -0.02291 4 1PZ -0.05785 0.03545 -0.05756 0.12103 -0.05065 5 2 C 1S 0.34932 -0.08948 -0.47056 0.36871 -0.04131 6 1PX 0.04137 -0.11778 -0.05600 -0.05837 -0.16474 7 1PY 0.09850 -0.03994 0.01106 -0.08501 -0.02323 8 1PZ -0.05785 0.03550 0.05756 0.12101 0.05071 9 3 C 1S 0.42078 -0.30411 -0.28776 -0.26958 -0.18321 10 1PX -0.08924 -0.01575 0.08290 -0.14967 -0.01618 11 1PY 0.06843 -0.06939 0.20477 -0.20414 0.12111 12 1PZ 0.05899 -0.01164 -0.06470 0.17739 -0.00868 13 4 C 1S 0.42079 -0.30392 0.28791 -0.26963 0.18315 14 1PX -0.08911 -0.01595 -0.08331 -0.15008 0.01588 15 1PY -0.06861 0.06949 0.20456 0.20379 0.12116 16 1PZ 0.05899 -0.01159 0.06470 0.17739 0.00874 17 5 H 1S 0.13873 -0.12358 0.13522 -0.18305 0.11907 18 6 H 1S 0.16153 -0.00769 0.17525 0.23629 -0.03392 19 7 H 1S 0.16151 -0.00781 -0.17525 0.23629 0.03400 20 8 H 1S 0.12143 -0.01637 -0.22680 0.21653 0.00735 21 9 H 1S 0.13873 -0.12367 -0.13516 -0.18303 -0.11913 22 10 H 1S 0.12146 -0.01622 0.22681 0.21652 -0.00733 23 11 C 1S 0.27705 0.50623 0.11916 -0.12795 -0.40901 24 1PX 0.04599 -0.04472 0.03277 0.05731 0.03726 25 1PY -0.06281 -0.14403 0.08525 0.08323 -0.27840 26 1PZ 0.01256 -0.00511 0.01094 0.06221 0.00319 27 12 H 1S 0.11892 0.19667 0.08199 -0.05939 -0.27196 28 13 H 1S 0.11321 0.21072 0.07924 -0.01901 -0.28971 29 14 C 1S 0.27703 0.50614 -0.11954 -0.12804 0.40901 30 1PX 0.04586 -0.04500 -0.03287 0.05745 -0.03666 31 1PY 0.06291 0.14401 0.08507 -0.08306 -0.27848 32 1PZ 0.01256 -0.00509 -0.01092 0.06219 -0.00321 33 15 H 1S 0.11320 0.21066 -0.07940 -0.01907 0.28971 34 16 H 1S 0.11892 0.19660 -0.08215 -0.05944 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51234 1 1 C 1S -0.23979 0.06011 -0.00924 -0.00421 0.02881 2 1PX 0.14999 0.01514 -0.08319 -0.24092 -0.00975 3 1PY -0.11900 0.34625 0.09863 0.04796 0.04870 4 1PZ -0.25307 -0.15533 0.15884 0.30683 0.14795 5 2 C 1S 0.23981 0.06007 -0.00922 -0.00422 0.02874 6 1PX -0.14978 0.01586 -0.08301 -0.24084 -0.00976 7 1PY -0.11937 -0.34618 -0.09883 -0.04842 -0.04940 8 1PZ 0.25302 -0.15539 0.15881 0.30684 0.14777 9 3 C 1S -0.28060 0.00138 0.02504 -0.01988 -0.01982 10 1PX -0.07061 0.13055 0.20760 0.18617 0.14042 11 1PY 0.16655 -0.29710 0.03825 0.28631 -0.05512 12 1PZ 0.11738 -0.23168 -0.13231 -0.16009 -0.07100 13 4 C 1S 0.28062 0.00135 0.02507 -0.01991 -0.01974 14 1PX 0.07027 0.12993 0.20770 0.18677 0.14011 15 1PY 0.16673 0.29736 -0.03780 -0.28593 0.05540 16 1PZ -0.11742 -0.23166 -0.13232 -0.16009 -0.07072 17 5 H 1S 0.25963 0.24391 0.13831 0.04718 0.10213 18 6 H 1S -0.24396 -0.14803 0.10463 0.23685 0.10543 19 7 H 1S 0.24394 -0.14806 0.10464 0.23687 0.10515 20 8 H 1S 0.18743 0.26311 0.05772 0.03525 0.03413 21 9 H 1S -0.25959 0.24395 0.13828 0.04721 0.10231 22 10 H 1S -0.18739 0.26314 0.05770 0.03528 0.03366 23 11 C 1S 0.14378 0.01032 -0.00305 -0.02074 0.02210 24 1PX -0.03194 -0.00571 -0.20024 0.10960 0.11629 25 1PY 0.09360 0.09570 0.04443 0.19093 -0.56127 26 1PZ -0.04975 -0.13627 0.42618 -0.22200 -0.02990 27 12 H 1S 0.12475 0.11911 -0.24208 0.19873 -0.17009 28 13 H 1S 0.07762 -0.02119 0.28216 -0.07454 -0.25518 29 14 C 1S -0.14377 0.01038 -0.00305 -0.02074 0.02207 30 1PX 0.03172 -0.00553 -0.20017 0.11001 0.11518 31 1PY 0.09368 -0.09573 -0.04488 -0.19069 0.56150 32 1PZ 0.04969 -0.13628 0.42617 -0.22207 -0.02990 33 15 H 1S -0.07765 -0.02115 0.28217 -0.07457 -0.25523 34 16 H 1S -0.12471 0.11915 -0.24209 0.19876 -0.17005 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S -0.05071 -0.00708 0.05270 0.00572 -0.01051 2 1PX -0.08791 0.31294 0.11405 0.07390 -0.10598 3 1PY 0.48463 -0.04608 0.01146 0.33001 -0.05705 4 1PZ -0.11751 0.22656 -0.29452 -0.03732 0.23674 5 2 C 1S 0.05075 -0.00697 -0.05270 0.00574 0.01052 6 1PX 0.08699 0.31294 -0.11357 0.07455 0.10595 7 1PY 0.48477 0.04658 0.01126 -0.32982 -0.05670 8 1PZ 0.11778 0.22594 0.29489 -0.03749 -0.23676 9 3 C 1S 0.06367 0.02303 0.06560 0.04695 -0.02030 10 1PX -0.14263 0.28464 0.25144 0.04186 -0.14720 11 1PY 0.00381 -0.18446 -0.02527 0.38712 -0.00556 12 1PZ 0.20131 0.27634 -0.20650 0.19843 0.13748 13 4 C 1S -0.06369 0.02317 -0.06556 0.04696 0.02027 14 1PX 0.14288 0.28467 -0.25092 0.04277 0.14711 15 1PY 0.00428 0.18510 -0.02554 -0.38704 -0.00520 16 1PZ -0.20133 0.27607 0.20696 0.19837 -0.13766 17 5 H 1S 0.12700 0.05466 -0.27260 -0.22245 0.16194 18 6 H 1S -0.18662 0.09147 -0.20038 -0.15846 0.18453 19 7 H 1S 0.18678 0.09101 0.20053 -0.15856 -0.18446 20 8 H 1S -0.34736 -0.08484 -0.05384 0.26970 0.06252 21 9 H 1S -0.12684 0.05421 0.27268 -0.22253 -0.16187 22 10 H 1S 0.34736 -0.08500 0.05373 0.26971 -0.06260 23 11 C 1S -0.02233 0.01003 0.00110 0.00355 -0.00034 24 1PX 0.00032 -0.30342 0.11889 -0.16826 0.15858 25 1PY -0.00391 0.03383 0.00199 -0.10881 -0.00076 26 1PZ -0.04551 -0.18938 -0.26996 -0.04931 -0.37579 27 12 H 1S 0.02437 0.09158 0.19983 -0.03128 0.27945 28 13 H 1S -0.03514 0.02514 -0.20541 -0.00888 -0.28241 29 14 C 1S 0.02237 0.01005 -0.00108 0.00359 0.00033 30 1PX -0.00022 -0.30311 -0.11942 -0.16849 -0.15845 31 1PY -0.00314 -0.03440 0.00168 0.10849 -0.00116 32 1PZ 0.04544 -0.18970 0.26965 -0.04917 0.37581 33 15 H 1S 0.03480 0.02484 0.20545 -0.00879 0.28239 34 16 H 1S -0.02460 0.09178 -0.19971 -0.03138 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05710 -0.04506 -0.08131 -0.01833 -0.04930 2 1PX -0.46742 0.03993 0.47968 -0.02950 0.34798 3 1PY -0.16008 0.03991 0.14512 0.00662 0.09856 4 1PZ -0.26477 -0.03982 0.28361 -0.02107 0.17993 5 2 C 1S -0.05796 -0.04386 -0.08130 0.01809 0.04922 6 1PX 0.46857 0.03045 0.47998 0.03091 -0.34799 7 1PY -0.15997 -0.03658 -0.14422 0.00625 0.09782 8 1PZ 0.26397 -0.04523 0.28363 0.02193 -0.17986 9 3 C 1S -0.00041 0.00636 -0.00424 -0.01677 0.05367 10 1PX 0.21015 0.33969 -0.22850 -0.34399 0.30370 11 1PY -0.03527 -0.02112 0.04709 0.00899 -0.00258 12 1PZ 0.25717 0.29398 -0.20864 -0.29278 0.29850 13 4 C 1S 0.00055 0.00637 -0.00427 0.01677 -0.05368 14 1PX -0.20299 0.34393 -0.22928 0.34332 -0.30372 15 1PY -0.03528 0.02255 -0.04759 0.00957 -0.00322 16 1PZ -0.25102 0.29923 -0.20937 0.29220 -0.29855 17 5 H 1S 0.05366 -0.00719 -0.03353 -0.01103 0.00100 18 6 H 1S 0.00560 -0.09712 0.01213 -0.07275 0.01734 19 7 H 1S -0.00762 -0.09696 0.01191 0.07276 -0.01733 20 8 H 1S 0.04141 0.00832 0.00708 0.00184 0.02128 21 9 H 1S -0.05381 -0.00610 -0.03356 0.01092 -0.00102 22 10 H 1S -0.04123 0.00913 0.00712 -0.00186 -0.02127 23 11 C 1S -0.02478 0.07542 0.04527 0.07023 0.05853 24 1PX 0.22286 0.47493 0.21332 0.48738 0.34848 25 1PY -0.02144 0.10070 0.04227 0.07085 0.05667 26 1PZ 0.11082 0.18461 0.09054 0.19709 0.14647 27 12 H 1S -0.07544 0.02428 0.04280 -0.03124 -0.00196 28 13 H 1S -0.05210 0.01060 0.04862 -0.04300 0.00081 29 14 C 1S 0.02632 0.07484 0.04546 -0.07003 -0.05845 30 1PX -0.21310 0.47963 0.21495 -0.48693 -0.34845 31 1PY -0.02394 -0.09932 -0.04206 0.06976 0.05597 32 1PZ -0.10707 0.18690 0.09118 -0.19688 -0.14644 33 15 H 1S 0.05230 0.00956 0.04848 0.04312 -0.00077 34 16 H 1S 0.07590 0.02273 0.04268 0.03132 0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03960 -0.14405 0.02919 -0.01869 0.14532 2 1PX -0.13031 -0.22027 0.00106 -0.00924 0.10977 3 1PY 0.22588 0.08903 0.00203 0.04000 -0.40393 4 1PZ 0.02711 0.31191 0.00547 -0.01833 0.07991 5 2 C 1S 0.03954 -0.14404 -0.02924 -0.01865 0.14530 6 1PX 0.12974 -0.22012 -0.00110 -0.00916 0.10890 7 1PY 0.22605 -0.08960 0.00183 -0.04001 0.40408 8 1PZ -0.02696 0.31186 -0.00553 -0.01828 0.07993 9 3 C 1S 0.14338 0.07210 -0.00618 0.02412 -0.24193 10 1PX 0.05649 -0.29660 0.00664 -0.00118 0.07207 11 1PY 0.56925 -0.06271 -0.03707 -0.01721 0.15084 12 1PZ -0.04730 0.29523 0.00636 0.00458 -0.06965 13 4 C 1S -0.14332 0.07220 0.00628 0.02409 -0.24203 14 1PX -0.05782 -0.29675 -0.00658 -0.00117 0.07245 15 1PY 0.56917 0.06184 -0.03702 0.01727 -0.15055 16 1PZ 0.04744 0.29521 -0.00634 0.00459 -0.06970 17 5 H 1S -0.11075 0.31077 0.01447 -0.02079 0.16610 18 6 H 1S 0.07516 -0.20587 -0.01947 0.03869 -0.28604 19 7 H 1S -0.07523 -0.20580 0.01961 0.03860 -0.28603 20 8 H 1S 0.24692 0.04550 0.02650 -0.02827 0.29827 21 9 H 1S 0.11086 0.31074 -0.01455 -0.02076 0.16615 22 10 H 1S -0.24695 0.04563 -0.02667 -0.02825 0.29829 23 11 C 1S -0.01088 0.00309 -0.20517 -0.02474 0.01616 24 1PX -0.00025 0.01143 -0.06864 0.17225 0.00047 25 1PY 0.02361 0.00187 0.62742 -0.02171 0.01629 26 1PZ -0.00048 -0.00452 -0.02636 -0.39936 -0.04774 27 12 H 1S -0.00329 -0.00745 -0.16702 -0.36561 -0.06338 28 13 H 1S -0.00908 0.00537 -0.16510 0.41262 0.02799 29 14 C 1S 0.01089 0.00309 0.20518 -0.02512 0.01623 30 1PX 0.00020 0.01143 0.06772 0.17208 0.00053 31 1PY 0.02361 -0.00184 0.62756 0.02089 -0.01611 32 1PZ 0.00049 -0.00453 0.02568 -0.39926 -0.04771 33 15 H 1S 0.00907 0.00538 0.16583 0.41221 0.02802 34 16 H 1S 0.00328 -0.00746 0.16628 -0.36584 -0.06333 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21331 -0.16693 0.39972 0.00825 0.18656 2 1PX 0.23200 0.01921 -0.04595 0.01076 -0.05111 3 1PY -0.03843 0.11582 0.14269 0.01529 0.36972 4 1PZ -0.34144 -0.15121 0.14485 0.01119 -0.00792 5 2 C 1S -0.21335 0.16689 0.39963 -0.00829 -0.18662 6 1PX -0.23194 -0.01943 -0.04572 -0.01076 0.05057 7 1PY -0.03899 0.11578 -0.14260 0.01527 0.36980 8 1PZ 0.34144 0.15109 0.14482 -0.01121 0.00766 9 3 C 1S 0.35219 -0.34038 -0.00638 -0.07374 -0.15164 10 1PX -0.24865 -0.13153 0.05825 -0.04256 0.07887 11 1PY -0.03143 -0.05545 0.03319 0.00477 -0.28427 12 1PZ 0.17400 0.15565 -0.08049 0.07040 -0.10155 13 4 C 1S -0.35218 0.34028 -0.00623 0.07373 0.15126 14 1PX 0.24866 0.13161 0.05832 0.04254 -0.07838 15 1PY -0.03090 -0.05525 -0.03322 0.00485 -0.28473 16 1PZ -0.17392 -0.15560 -0.08053 -0.07039 0.10171 17 5 H 1S 0.04819 -0.39970 -0.05175 -0.11423 0.11051 18 6 H 1S 0.20150 0.31418 -0.32125 0.00307 -0.02453 19 7 H 1S -0.20147 -0.31407 -0.32126 -0.00301 0.02481 20 8 H 1S 0.14853 0.00136 -0.38429 0.00005 0.43424 21 9 H 1S -0.04811 0.39984 -0.05169 0.11426 -0.10999 22 10 H 1S -0.14857 -0.00134 -0.38449 -0.00001 -0.43421 23 11 C 1S 0.00713 -0.08895 0.09921 0.47080 0.02686 24 1PX -0.01919 0.03849 -0.02259 -0.13201 0.00499 25 1PY -0.00771 0.02382 0.06784 -0.03118 -0.04030 26 1PZ -0.00274 -0.01451 -0.01960 0.06230 -0.02912 27 12 H 1S -0.00437 0.03595 -0.10352 -0.25306 -0.01887 28 13 H 1S -0.00311 0.07164 -0.07819 -0.40775 0.02318 29 14 C 1S -0.00714 0.08896 0.09918 -0.47075 -0.02695 30 1PX 0.01918 -0.03853 -0.02242 0.13201 -0.00491 31 1PY -0.00767 0.02374 -0.06797 -0.03094 -0.04024 32 1PZ 0.00279 0.01454 -0.01955 -0.06236 0.02914 33 15 H 1S 0.00308 -0.07166 -0.07823 0.40772 -0.02311 34 16 H 1S 0.00441 -0.03593 -0.10351 0.25298 0.01898 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09229 -0.00026 0.10179 0.31161 2 1PX 0.12651 -0.00506 -0.04614 -0.02334 3 1PY 0.14311 0.02427 -0.01155 -0.08961 4 1PZ -0.22870 -0.00993 0.05704 0.17359 5 2 C 1S 0.09247 0.00205 0.10162 -0.31172 6 1PX 0.12678 0.00422 -0.04624 0.02359 7 1PY -0.14329 0.02448 0.01100 -0.08959 8 1PZ -0.22881 0.01091 0.05679 -0.17362 9 3 C 1S -0.29808 -0.01251 0.01764 -0.06277 10 1PX -0.06834 0.01066 0.03839 -0.19804 11 1PY 0.24356 -0.02382 -0.01469 0.05183 12 1PZ 0.12824 -0.01423 -0.02845 0.26131 13 4 C 1S -0.29832 0.01280 0.01749 0.06280 14 1PX -0.06779 -0.00994 0.03865 0.19790 15 1PY -0.24335 -0.02360 0.01522 0.05227 16 1PZ 0.12819 0.01372 -0.02884 -0.26130 17 5 H 1S 0.39638 0.01047 -0.05150 -0.28378 18 6 H 1S 0.17198 0.01483 -0.12857 -0.38429 19 7 H 1S 0.17209 -0.01707 -0.12813 0.38442 20 8 H 1S -0.19940 0.02383 -0.06183 0.10422 21 9 H 1S 0.39639 -0.01135 -0.05112 0.28377 22 10 H 1S -0.19890 -0.02493 -0.06146 -0.10417 23 11 C 1S -0.04508 -0.11071 -0.35825 -0.06470 24 1PX 0.00381 -0.16348 0.05400 -0.01035 25 1PY -0.03318 0.00270 -0.27288 -0.01614 26 1PZ 0.00748 0.45153 0.04358 -0.00116 27 12 H 1S 0.04562 0.42951 0.37050 0.05659 28 13 H 1S 0.04081 -0.26812 0.33372 0.05588 29 14 C 1S -0.04506 0.10447 -0.36015 0.06486 30 1PX 0.00373 0.16447 0.05057 0.01036 31 1PY 0.03323 0.00782 0.27297 -0.01624 32 1PZ 0.00745 -0.45079 0.05141 0.00113 33 15 H 1S 0.04083 0.27398 0.32908 -0.05603 34 16 H 1S 0.04562 -0.42311 0.37795 -0.05676 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03122 0.98515 3 1PY 0.03045 0.00282 1.08813 4 1PZ 0.03544 -0.02434 -0.04796 1.07114 5 2 C 1S -0.03375 0.04134 0.02949 0.01850 1.12397 6 1PX 0.04144 -0.22933 -0.07250 -0.12799 -0.03115 7 1PY -0.02942 0.07198 0.02695 0.04445 -0.03053 8 1PZ 0.01852 -0.12791 -0.04471 -0.11506 0.03545 9 3 C 1S -0.00276 -0.00242 0.01311 -0.00890 0.29854 10 1PX -0.00708 0.00221 0.01874 -0.01476 -0.36380 11 1PY -0.00749 -0.02567 0.01552 0.00068 -0.23924 12 1PZ -0.01580 -0.02079 0.00111 -0.01487 0.25180 13 4 C 1S 0.29852 0.33426 -0.25577 -0.27036 -0.00276 14 1PX -0.36436 0.19573 0.34437 0.51672 -0.00709 15 1PY 0.23845 0.30687 -0.06587 -0.18025 0.00748 16 1PZ 0.25174 0.62774 -0.12714 0.07676 -0.01580 17 5 H 1S -0.01270 -0.01420 0.00700 0.02011 0.03982 18 6 H 1S 0.55216 -0.24638 -0.30672 0.70777 0.00452 19 7 H 1S 0.00452 -0.00084 -0.01640 0.00242 0.55217 20 8 H 1S 0.01342 -0.01321 -0.00997 -0.00218 0.55287 21 9 H 1S 0.03982 0.05914 -0.02662 -0.02001 -0.01270 22 10 H 1S 0.55286 -0.07353 0.80668 -0.10560 0.01343 23 11 C 1S 0.01376 -0.10903 -0.04839 -0.06673 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16 1PZ -0.02080 -0.00116 -0.01489 0.03087 0.24245 17 5 H 1S 0.05908 0.02675 -0.02001 -0.01954 -0.00764 18 6 H 1S -0.00088 0.01640 0.00241 -0.01652 -0.03881 19 7 H 1S -0.24712 0.30621 0.70773 0.00167 0.02992 20 8 H 1S -0.07195 -0.80680 -0.10568 -0.01343 0.01603 21 9 H 1S -0.01418 -0.00703 0.02011 0.56719 0.42589 22 10 H 1S -0.01324 0.00995 -0.00218 0.04892 0.00301 23 11 C 1S -0.00868 -0.00409 -0.01255 -0.00625 0.03935 24 1PX 0.00871 -0.00739 -0.01814 -0.01331 0.21613 25 1PY -0.02250 0.01014 -0.01457 -0.00014 0.02955 26 1PZ 0.00304 -0.00281 -0.00978 -0.00548 0.08626 27 12 H 1S -0.03344 0.01338 -0.01842 0.00161 -0.00247 28 13 H 1S -0.03442 0.01414 -0.02080 0.00204 -0.00866 29 14 C 1S -0.10901 0.04813 -0.06668 -0.00181 0.02101 30 1PX -0.40005 0.14869 -0.22203 -0.00221 -0.00768 31 1PY 0.08543 -0.01711 0.04970 0.00068 -0.02390 32 1PZ -0.17388 0.05780 -0.09428 0.00571 0.00273 33 15 H 1S -0.02490 0.00037 -0.01253 0.00801 0.03162 34 16 H 1S -0.01389 0.00270 -0.01079 0.00072 0.02822 11 12 13 14 15 11 1PY 0.99303 12 1PZ 0.02304 1.05068 13 4 C 1S 0.48759 0.03090 1.10056 14 1PX 0.01463 0.24247 0.05275 1.00952 15 1PY -0.64803 -0.01628 0.02905 0.02695 0.99315 16 1PZ 0.01676 0.31148 -0.03460 -0.00519 -0.02304 17 5 H 1S -0.01995 -0.01001 0.56720 0.42509 0.38051 18 6 H 1S -0.01712 -0.03439 0.00167 0.02995 -0.00604 19 7 H 1S 0.00610 0.00068 -0.01653 -0.03884 0.01704 20 8 H 1S 0.00253 -0.00267 0.04892 0.00316 -0.06704 21 9 H 1S -0.37962 -0.56415 -0.01954 -0.00768 0.01994 22 10 H 1S 0.06705 0.00971 -0.01343 0.01605 -0.00250 23 11 C 1S -0.00575 0.02949 -0.00181 0.02101 0.00431 24 1PX -0.02297 0.17246 -0.00221 -0.00772 0.00047 25 1PY -0.00577 0.02480 -0.00068 0.02387 0.00601 26 1PZ -0.01100 0.06737 0.00571 0.00272 0.00784 27 12 H 1S -0.00099 -0.00104 0.00072 0.02825 0.00432 28 13 H 1S 0.00211 -0.00719 0.00802 0.03161 0.00799 29 14 C 1S -0.00427 0.02366 -0.00625 0.03933 0.00583 30 1PX -0.00050 -0.01320 -0.01330 0.21626 0.02344 31 1PY 0.00596 -0.02096 0.00011 -0.02911 -0.00579 32 1PZ -0.00784 0.00324 -0.00548 0.08630 0.01118 33 15 H 1S -0.00791 0.03351 0.00204 -0.00865 -0.00213 34 16 H 1S -0.00426 0.02077 0.00161 -0.00247 0.00098 16 17 18 19 20 16 1PZ 1.05072 17 5 H 1S -0.56414 0.86249 18 6 H 1S 0.00069 0.07758 0.85080 19 7 H 1S -0.03439 0.00759 0.04881 0.85079 20 8 H 1S 0.00972 -0.01274 0.00060 -0.00634 0.86534 21 9 H 1S -0.01000 -0.01510 0.00759 0.07759 -0.01992 22 10 H 1S -0.00265 -0.01992 -0.00634 0.00060 0.00219 23 11 C 1S 0.02367 0.00421 0.00531 -0.00851 0.00903 24 1PX -0.01325 0.02530 0.02223 -0.05381 -0.00541 25 1PY 0.02094 0.00145 -0.00133 -0.00739 -0.01367 26 1PZ 0.00325 0.00860 0.01234 -0.01923 -0.00214 27 12 H 1S 0.02079 0.00669 0.00106 0.00253 -0.00233 28 13 H 1S 0.03353 0.00015 0.00608 0.00585 -0.00197 29 14 C 1S 0.02948 0.00346 -0.00851 0.00531 -0.00498 30 1PX 0.17261 0.00330 -0.05385 0.02224 -0.00257 31 1PY -0.02447 -0.00006 0.00729 0.00137 -0.00106 32 1PZ 0.06742 0.00161 -0.01925 0.01236 -0.00025 33 15 H 1S -0.00719 0.00247 0.00585 0.00610 0.00681 34 16 H 1S -0.00103 0.00308 0.00253 0.00105 0.00619 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01274 0.86535 23 11 C 1S 0.00346 -0.00498 1.11900 24 1PX 0.00330 -0.00257 -0.01116 1.02286 25 1PY 0.00007 0.00106 0.05836 -0.00965 1.02273 26 1PZ 0.00161 -0.00025 -0.00606 -0.03901 -0.00820 27 12 H 1S 0.00308 0.00618 0.55444 0.14382 0.39670 28 13 H 1S 0.00247 0.00680 0.55472 -0.38428 0.39816 29 14 C 1S 0.00421 0.00903 0.30558 0.07443 -0.49426 30 1PX 0.02531 -0.00546 0.07355 0.66163 0.05305 31 1PY -0.00140 0.01367 0.49438 -0.05052 -0.64642 32 1PZ 0.00861 -0.00214 0.03033 0.22467 0.02026 33 15 H 1S 0.00015 -0.00197 -0.00971 -0.01903 0.01499 34 16 H 1S 0.00670 -0.00233 -0.00745 -0.01684 0.01201 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69513 0.85615 28 13 H 1S 0.59520 -0.01058 0.86255 29 14 C 1S 0.03023 -0.00745 -0.00971 1.11901 30 1PX 0.22468 -0.01685 -0.01902 -0.01107 1.02283 31 1PY -0.01993 -0.01204 -0.01501 -0.05838 0.00965 32 1PZ 0.19349 0.00264 -0.01897 -0.00608 -0.03902 33 15 H 1S -0.01896 0.07692 -0.02606 0.55473 -0.38343 34 16 H 1S 0.00265 -0.02617 0.07692 0.55445 0.14474 31 32 33 34 31 1PY 1.02277 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39900 0.59516 0.86255 34 16 H 1S -0.39634 -0.69513 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98521 7 1PY 0.00000 1.08811 8 1PZ 0.00000 0.00000 1.07117 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00961 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99303 12 1PZ 0.00000 1.05068 13 4 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00952 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99315 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05072 17 5 H 1S 0.00000 0.86249 18 6 H 1S 0.00000 0.00000 0.85080 19 7 H 1S 0.00000 0.00000 0.00000 0.85079 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 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 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 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 1.02277 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98515 3 1PY 1.08813 4 1PZ 1.07114 5 2 C 1S 1.12397 6 1PX 0.98521 7 1PY 1.08811 8 1PZ 1.07117 9 3 C 1S 1.10056 10 1PX 1.00961 11 1PY 0.99303 12 1PZ 1.05068 13 4 C 1S 1.10056 14 1PX 1.00952 15 1PY 0.99315 16 1PZ 1.05072 17 5 H 1S 0.86249 18 6 H 1S 0.85080 19 7 H 1S 0.85079 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.86535 23 11 C 1S 1.11900 24 1PX 1.02286 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02283 31 1PY 1.02277 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268388 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153870 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153947 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850802 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865348 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856144 Mulliken charges: 1 1 C -0.268388 2 C -0.268466 3 C -0.153870 4 C -0.153947 5 H 0.137505 6 H 0.149198 7 H 0.149206 8 H 0.134661 9 H 0.137499 10 H 0.134652 11 C -0.280315 12 H 0.143852 13 H 0.137446 14 C -0.280337 15 H 0.137448 16 H 0.143856 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015462 2 C 0.015401 3 C -0.016371 4 C -0.016442 11 C 0.000983 14 C 0.000967 APT charges: 1 1 C -0.219623 2 C -0.219801 3 C -0.194261 4 C -0.194494 5 H 0.154283 6 H 0.122215 7 H 0.122237 8 H 0.154918 9 H 0.154253 10 H 0.154924 11 C -0.303760 12 H 0.135702 13 H 0.150694 14 C -0.303750 15 H 0.150690 16 H 0.135697 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057516 2 C 0.057354 3 C -0.040008 4 C -0.040211 11 C -0.017364 14 C -0.017363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0003 Z= 0.1478 Tot= 0.5519 N-N= 1.440470216115D+02 E-N=-2.461440294967D+02 KE=-2.102708291730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075204 2 O -0.952669 -0.971436 3 O -0.926219 -0.941263 4 O -0.805966 -0.818325 5 O -0.751841 -0.777569 6 O -0.656495 -0.680202 7 O -0.619261 -0.613088 8 O -0.588254 -0.586488 9 O -0.530474 -0.499585 10 O -0.512343 -0.489805 11 O -0.501746 -0.505155 12 O -0.462290 -0.453821 13 O -0.461045 -0.480585 14 O -0.440221 -0.447714 15 O -0.429247 -0.457708 16 O -0.327549 -0.360863 17 O -0.325327 -0.354728 18 V 0.017320 -0.260070 19 V 0.030668 -0.254563 20 V 0.098263 -0.218327 21 V 0.184952 -0.168039 22 V 0.193657 -0.188131 23 V 0.209699 -0.151704 24 V 0.210098 -0.237065 25 V 0.216292 -0.211603 26 V 0.218229 -0.178889 27 V 0.224919 -0.243710 28 V 0.229015 -0.244548 29 V 0.234959 -0.245857 30 V 0.238253 -0.189007 31 V 0.239730 -0.207079 32 V 0.244455 -0.201748 33 V 0.244618 -0.228604 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102708291729D+01 Exact polarizability: 62.762 -0.005 67.158 -6.713 -0.008 33.560 Approx polarizability: 52.479 -0.006 60.152 -7.641 -0.009 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.8517 -2.1802 -0.9676 -0.1876 -0.0063 3.0389 Low frequencies --- 3.4904 145.0311 200.4804 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130018 4.9039329 3.6310841 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.8517 145.0311 200.4804 Red. masses -- 6.8309 2.0454 4.7271 Frc consts -- 3.6234 0.0253 0.1119 IR Inten -- 15.7367 0.5780 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.10 2 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 3 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 4 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 6 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 7 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 8 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 9 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 -0.20 0.21 0.29 0.17 -0.30 -0.09 13 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3217 355.0592 406.8643 Red. masses -- 2.6563 2.7486 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6345 1.2568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 0.05 0.01 0.06 2 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 6 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.28 -0.02 0.13 7 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 8 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 9 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 10 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 13 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4316 592.4119 662.0042 Red. masses -- 3.6315 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5574 3.2349 6.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 3 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 0.02 4 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 0.02 5 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 6 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 7 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 8 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 9 1 0.25 -0.07 0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 10 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 13 1 -0.30 0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 0.29 14 6 0.27 0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 0.06 0.14 0.00 0.00 -0.01 0.41 0.08 0.29 16 1 0.29 0.05 0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9477 796.7782 863.1604 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7662 0.0022 9.0532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 4 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 6 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 7 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 8 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 9 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.21 0.42 -0.16 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9603 924.2002 927.0053 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9072 26.7772 0.8801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 6 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 9 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6907 973.5333 1035.6099 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4564 2.0775 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 2 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 3 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 0.03 -0.07 0.00 6 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.20 0.08 -0.27 9 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 10 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 11 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8415 1092.2791 1092.6711 Red. masses -- 1.4827 1.2146 1.3300 Frc consts -- 0.9592 0.8538 0.9356 IR Inten -- 10.1466 110.1522 3.2722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 -0.05 -0.01 -0.04 0.07 0.04 0.04 2 6 0.01 0.10 0.04 -0.06 0.02 -0.05 -0.05 0.03 -0.03 3 6 0.01 -0.06 -0.07 0.00 0.01 0.03 0.01 -0.02 0.00 4 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 5 1 -0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 6 1 0.15 -0.31 -0.10 0.29 0.04 0.10 -0.36 -0.14 -0.16 7 1 -0.15 -0.31 0.10 0.36 -0.06 0.13 0.28 -0.13 0.14 8 1 0.39 0.05 -0.28 0.29 -0.04 0.16 0.29 -0.03 0.08 9 1 0.04 -0.20 0.06 0.00 0.05 0.00 0.00 -0.08 0.04 10 1 -0.39 0.05 0.28 0.22 0.03 0.14 -0.35 -0.03 -0.11 11 6 -0.03 0.00 -0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 0.20 0.04 0.05 0.33 0.08 0.10 -0.38 -0.02 -0.08 13 1 0.13 0.02 0.08 0.28 0.06 0.14 -0.30 -0.10 -0.15 14 6 0.03 0.00 0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 -0.13 0.02 -0.08 0.33 -0.08 0.17 0.23 -0.08 0.11 16 1 -0.20 0.04 -0.05 0.40 -0.08 0.11 0.30 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4151 1176.4627 1247.8594 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3244 3.2349 0.8770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 2 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 7 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 8 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 9 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 10 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0856 1306.1305 1324.1587 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1898 0.3245 23.8844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.19 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 7 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 8 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 9 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 10 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2336 1388.7238 1444.0011 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1471 2.4655 4.7922 IR Inten -- 9.6755 15.5334 1.3773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 3 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 0.05 0.21 -0.04 4 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 5 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 6 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 7 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 8 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 9 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 10 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 13 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9393 1609.7122 2704.6793 Red. masses -- 8.9522 7.0481 1.0872 Frc consts -- 13.6031 10.7602 4.6858 IR Inten -- 1.6009 0.1672 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 2 6 0.12 0.15 -0.13 0.20 0.19 -0.20 0.00 0.01 0.01 3 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 5 1 0.01 0.03 0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 6 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 7 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.14 8 1 0.05 0.09 -0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 9 1 0.01 -0.03 0.07 0.08 0.37 0.00 -0.02 0.02 0.03 10 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 0.02 0.01 0.06 0.26 -0.39 13 1 -0.11 -0.01 0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 0.01 -0.01 0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7149 2711.7460 2735.8054 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4328 10.0165 86.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 6 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 -0.01 -0.01 0.03 7 1 -0.18 0.16 0.53 -0.17 0.16 0.49 -0.01 0.01 0.03 8 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 9 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 10 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0726 2758.4411 2762.5946 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7205 4.7288 IR Inten -- 65.9022 90.8652 28.2152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 6 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 7 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 8 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 9 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 10 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7496 2771.6746 2774.1442 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9689 24.8103 140.8313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 2 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 3 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 6 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 7 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 8 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 9 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 10 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 11 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 12 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 13 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 14 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.17 -0.04 0.12 0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.25943 466.78466 734.92400 X 0.99964 -0.00042 -0.02685 Y 0.00042 1.00000 -0.00003 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39902 3.86633 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.6 (Joules/Mol) 81.09335 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.67 288.45 391.81 510.85 585.39 (Kelvin) 672.53 852.35 952.48 1025.77 1146.38 1241.89 1291.96 1329.72 1333.75 1373.59 1400.70 1490.01 1507.61 1571.54 1572.11 1629.29 1692.67 1795.39 1867.65 1879.23 1905.17 1911.03 1998.06 2077.59 2310.59 2316.01 3891.43 3897.23 3901.59 3936.21 3959.61 3968.78 3974.75 3976.41 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129144D-45 -45.888925 -105.663154 Total V=0 0.357145D+14 13.552845 31.206579 Vib (Bot) 0.329020D-58 -58.482777 -134.661571 Vib (Bot) 1 0.140008D+01 0.146153 0.336530 Vib (Bot) 2 0.994405D+00 -0.002437 -0.005611 Vib (Bot) 3 0.708838D+00 -0.149453 -0.344128 Vib (Bot) 4 0.517916D+00 -0.285741 -0.657942 Vib (Bot) 5 0.435861D+00 -0.360652 -0.830432 Vib (Bot) 6 0.361633D+00 -0.441732 -1.017125 Vib (Bot) 7 0.254019D+00 -0.595134 -1.370346 Vib (V=0) 0.909898D+01 0.958993 2.208162 Vib (V=0) 1 0.198668D+01 0.298129 0.686466 Vib (V=0) 2 0.161303D+01 0.207643 0.478116 Vib (V=0) 3 0.136744D+01 0.135908 0.312940 Vib (V=0) 4 0.121989D+01 0.086320 0.198758 Vib (V=0) 5 0.116331D+01 0.065694 0.151266 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106083D+01 0.025644 0.059048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128055 11.807783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002791 0.000001438 0.000000343 2 6 -0.000015074 0.000010794 -0.000006053 3 6 0.000007238 -0.000018164 -0.000000952 4 6 0.000000991 0.000013065 -0.000002516 5 1 0.000001472 -0.000000038 0.000000528 6 1 -0.000001615 -0.000003401 -0.000000668 7 1 0.000002647 0.000000851 -0.000000089 8 1 -0.000002182 0.000000640 -0.000000065 9 1 0.000000511 0.000000017 0.000000101 10 1 -0.000006312 -0.000001939 -0.000002095 11 6 -0.000000318 0.000013455 -0.000000950 12 1 0.000007423 0.000001179 0.000001334 13 1 -0.000000414 0.000001411 0.000003679 14 6 0.000008980 -0.000017342 0.000008699 15 1 0.000000326 -0.000001236 0.000000969 16 1 -0.000000881 -0.000000728 -0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018164 RMS 0.000006041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012879 RMS 0.000003298 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07164 0.08993 0.10734 Eigenvalues --- 0.11016 0.12590 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26064 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40491 0.56160 Eigenvalues --- 0.56702 0.64387 Eigenvectors required to have negative eigenvalues: R4 R8 R14 R9 D39 1 -0.59273 -0.59259 0.16023 -0.15735 0.15618 D43 D1 D16 R1 R5 1 -0.15617 0.13974 -0.13971 0.13643 0.13639 Angle between quadratic step and forces= 67.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00000 0.00000 -0.00003 -0.00003 2.60738 R2 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R3 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R4 3.99590 -0.00001 0.00000 0.00036 0.00036 3.99626 R5 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R6 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R7 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R8 3.99657 -0.00001 0.00000 -0.00031 -0.00031 3.99626 R9 2.66655 0.00001 0.00000 0.00006 0.00006 2.66661 R10 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61114 0.00001 0.00000 0.00000 0.00000 2.61114 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A2 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A3 1.74404 0.00001 0.00000 -0.00003 -0.00003 1.74401 A4 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A5 1.52553 0.00000 0.00000 -0.00016 -0.00016 1.52537 A6 1.78143 -0.00001 0.00000 -0.00009 -0.00009 1.78134 A7 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A8 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A9 1.74385 0.00001 0.00000 0.00015 0.00015 1.74401 A10 1.97862 0.00000 0.00000 -0.00001 -0.00001 1.97862 A11 1.52530 0.00000 0.00000 0.00007 0.00007 1.52537 A12 1.78144 0.00000 0.00000 -0.00010 -0.00010 1.78134 A13 2.10690 -0.00001 0.00000 -0.00006 -0.00006 2.10684 A14 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A15 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A16 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A17 2.09682 0.00000 0.00000 0.00003 0.00003 2.09686 A18 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A19 1.57228 0.00000 0.00000 -0.00019 -0.00019 1.57209 A20 1.56409 0.00000 0.00000 -0.00008 -0.00008 1.56401 A21 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A22 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A23 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A24 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A25 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A26 1.56394 0.00000 0.00000 0.00007 0.00007 1.56401 A27 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A28 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A29 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A30 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 D1 0.58440 0.00000 0.00000 -0.00015 -0.00015 0.58425 D2 -2.73942 0.00000 0.00000 -0.00011 -0.00011 -2.73953 D3 -2.97175 0.00000 0.00000 0.00016 0.00016 -2.97159 D4 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D5 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D6 1.91861 0.00000 0.00000 0.00010 0.00010 1.91871 D7 -1.23558 0.00000 0.00000 0.00008 0.00008 -1.23549 D8 3.05442 0.00000 0.00000 0.00003 0.00003 3.05445 D9 0.90878 0.00000 0.00000 0.00004 0.00004 0.90882 D10 2.92167 0.00000 0.00000 0.00011 0.00011 2.92179 D11 0.92848 0.00000 0.00000 0.00006 0.00006 0.92854 D12 -1.21715 0.00000 0.00000 0.00007 0.00007 -1.21709 D13 0.94342 0.00000 0.00000 0.00012 0.00012 0.94354 D14 -1.04977 0.00000 0.00000 0.00006 0.00006 -1.04971 D15 3.08778 0.00000 0.00000 0.00007 0.00007 3.08785 D16 -0.58413 0.00000 0.00000 -0.00012 -0.00012 -0.58425 D17 2.73961 0.00000 0.00000 -0.00008 -0.00008 2.73953 D18 2.97155 0.00000 0.00000 0.00004 0.00004 2.97159 D19 0.01211 0.00000 0.00000 0.00008 0.00008 0.01219 D20 1.04063 0.00000 0.00000 0.00005 0.00005 1.04069 D21 -1.91880 0.00000 0.00000 0.00009 0.00009 -1.91871 D22 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D23 -3.05443 0.00000 0.00000 -0.00002 -0.00002 -3.05445 D24 1.23550 0.00000 0.00000 -0.00001 -0.00001 1.23549 D25 1.21712 0.00000 0.00000 -0.00004 -0.00004 1.21709 D26 -0.92848 0.00000 0.00000 -0.00005 -0.00005 -0.92854 D27 -2.92174 0.00000 0.00000 -0.00004 -0.00004 -2.92179 D28 -3.08782 0.00000 0.00000 -0.00003 -0.00003 -3.08785 D29 1.04976 0.00000 0.00000 -0.00005 -0.00005 1.04971 D30 -0.94350 0.00000 0.00000 -0.00004 -0.00004 -0.94354 D31 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D32 -2.96262 0.00000 0.00000 0.00001 0.00001 -2.96261 D33 2.96259 0.00000 0.00000 0.00002 0.00002 2.96261 D34 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D35 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D36 1.78039 0.00000 0.00000 0.00004 0.00004 1.78043 D37 -1.78838 0.00000 0.00000 -0.00008 -0.00008 -1.78847 D38 1.78874 0.00000 0.00000 -0.00027 -0.00027 1.78847 D39 -2.71409 0.00000 0.00000 -0.00020 -0.00020 -2.71429 D40 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D41 -1.78050 0.00000 0.00000 0.00007 0.00007 -1.78043 D42 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D43 2.71427 0.00000 0.00000 0.00002 0.00002 2.71429 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-5.504738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R8 R(2,14) 2.1149 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,6) 121.7654 -DE/DX = 0.0 ! ! A2 A(4,1,10) 120.9547 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.926 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.3643 -DE/DX = 0.0 ! ! A5 A(6,1,11) 87.4067 -DE/DX = 0.0 ! ! A6 A(10,1,11) 102.0685 -DE/DX = 0.0 ! ! A7 A(3,2,7) 121.7685 -DE/DX = 0.0 ! ! A8 A(3,2,8) 120.9583 -DE/DX = 0.0 ! ! A9 A(3,2,14) 99.9155 -DE/DX = 0.0 ! ! A10 A(7,2,8) 113.3667 -DE/DX = 0.0 ! ! A11 A(7,2,14) 87.3933 -DE/DX = 0.0 ! ! A12 A(8,2,14) 102.0692 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.7165 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.1386 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.3411 -DE/DX = 0.0 ! ! A16 A(1,4,3) 120.7143 -DE/DX = 0.0 ! ! A17 A(1,4,5) 120.1391 -DE/DX = 0.0 ! ! A18 A(3,4,5) 118.3421 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.0848 -DE/DX = 0.0 ! ! A20 A(1,11,13) 89.6157 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.8888 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2016 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6478 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8998 -DE/DX = 0.0 ! ! A25 A(2,14,11) 109.8885 -DE/DX = 0.0 ! ! A26 A(2,14,15) 89.6069 -DE/DX = 0.0 ! ! A27 A(2,14,16) 90.0706 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9019 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6514 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2053 -DE/DX = 0.0 ! ! D1 D(6,1,4,3) 33.4839 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) -156.9572 -DE/DX = 0.0 ! ! D3 D(10,1,4,3) -170.2689 -DE/DX = 0.0 ! ! D4 D(10,1,4,5) -0.71 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6305 -DE/DX = 0.0 ! ! D6 D(11,1,4,5) 109.9285 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -70.7933 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 175.0052 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 52.0695 -DE/DX = 0.0 ! ! D10 D(6,1,11,12) 167.3994 -DE/DX = 0.0 ! ! D11 D(6,1,11,13) 53.1979 -DE/DX = 0.0 ! ! D12 D(6,1,11,14) -69.7378 -DE/DX = 0.0 ! ! D13 D(10,1,11,12) 54.0542 -DE/DX = 0.0 ! ! D14 D(10,1,11,13) -60.1474 -DE/DX = 0.0 ! ! D15 D(10,1,11,14) 176.917 -DE/DX = 0.0 ! ! D16 D(7,2,3,4) -33.4684 -DE/DX = 0.0 ! ! D17 D(7,2,3,9) 156.9683 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 170.2574 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.6941 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 59.624 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -109.9393 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -52.0715 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -175.0057 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 70.7889 -DE/DX = 0.0 ! ! D25 D(7,2,14,11) 69.736 -DE/DX = 0.0 ! ! D26 D(7,2,14,15) -53.1982 -DE/DX = 0.0 ! ! D27 D(7,2,14,16) -167.4036 -DE/DX = 0.0 ! ! D28 D(8,2,14,11) -176.9192 -DE/DX = 0.0 ! ! D29 D(8,2,14,15) 60.1467 -DE/DX = 0.0 ! ! D30 D(8,2,14,16) -54.0587 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.003 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -169.7457 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) 169.744 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) 0.0013 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) 0.0021 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.0089 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -102.4668 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 102.4874 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -155.5058 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0185 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -102.0149 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0081 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 155.5161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|CYY113|01-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-2.29102165,-0.17027864,0.|C,-2.28803665,-2.990 85964,-0.000014|C,-1.40826065,-2.28517064,-0.794839|C,-1.40971765,-0.8 7409464,-0.794823|H,-0.82412365,-0.35617664,-1.553917|H,-2.60604565,-0 .54052464,0.970625|H,-2.60400765,-2.62125264,0.97054|H,-2.40059765,-4. 06138064,-0.10893|H,-0.82157265,-2.80184664,-1.553942|H,-2.40563665,0. 90004836,-0.108795|C,-4.12626765,-0.89133464,-0.763688|H,-3.96336965,- 0.33886864,-1.681218|H,-4.65440765,-0.33583964,0.001128|C,-4.12494465, -2.27309164,-0.763792|H,-4.65189665,-2.82974264,0.000994|H,-3.96070165 ,-2.82515664,-1.681307||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 10:38:36 2017.