Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9352. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_MO_try2_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4576 0.68882 -0.2538 H -1.98594 1.24377 0.51127 H -1.29483 1.24165 -1.17113 C -1.4554 -0.69296 -0.25429 H -1.29057 -1.24462 -1.17194 H -1.9819 -1.25022 0.51036 C 0.3818 -1.40974 0.50977 H 0.06516 -1.03999 1.48005 H 0.26984 -2.48035 0.40115 C 1.26139 -0.70373 -0.28497 H 1.84853 -1.22019 -1.04387 C 1.25913 0.70736 -0.28513 H 1.8444 1.2255 -1.04432 C 0.37745 1.41077 0.50966 H 0.06254 1.04034 1.48025 H 0.26217 2.48102 0.40079 Add virtual bond connecting atoms C7 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 estimate D2E/DX2 ! ! R2 R(1,3) 1.0833 estimate D2E/DX2 ! ! R3 R(1,4) 1.3818 estimate D2E/DX2 ! ! R4 R(1,14) 2.1146 estimate D2E/DX2 ! ! R5 R(4,5) 1.0833 estimate D2E/DX2 ! ! R6 R(4,6) 1.0828 estimate D2E/DX2 ! ! R7 R(4,7) 2.1149 estimate D2E/DX2 ! ! R8 R(7,8) 1.0855 estimate D2E/DX2 ! ! R9 R(7,9) 1.0819 estimate D2E/DX2 ! ! R10 R(7,10) 1.3798 estimate D2E/DX2 ! ! R11 R(10,11) 1.0897 estimate D2E/DX2 ! ! R12 R(10,12) 1.4111 estimate D2E/DX2 ! ! R13 R(12,13) 1.0897 estimate D2E/DX2 ! ! R14 R(12,14) 1.3798 estimate D2E/DX2 ! ! R15 R(14,15) 1.0856 estimate D2E/DX2 ! ! R16 R(14,16) 1.0819 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2088 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.8999 estimate D2E/DX2 ! ! A3 A(2,1,14) 89.6194 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.6487 estimate D2E/DX2 ! ! A5 A(3,1,14) 90.0635 estimate D2E/DX2 ! ! A6 A(4,1,14) 109.8871 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.6489 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.9063 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.8872 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.2106 estimate D2E/DX2 ! ! A11 A(5,4,7) 90.072 estimate D2E/DX2 ! ! A12 A(6,4,7) 89.5896 estimate D2E/DX2 ! ! A13 A(4,7,8) 87.3687 estimate D2E/DX2 ! ! A14 A(4,7,9) 102.0761 estimate D2E/DX2 ! ! A15 A(4,7,10) 99.9199 estimate D2E/DX2 ! ! A16 A(8,7,9) 113.3661 estimate D2E/DX2 ! ! A17 A(8,7,10) 121.769 estimate D2E/DX2 ! ! A18 A(9,7,10) 120.9629 estimate D2E/DX2 ! ! A19 A(7,10,11) 120.1413 estimate D2E/DX2 ! ! A20 A(7,10,12) 120.7123 estimate D2E/DX2 ! ! A21 A(11,10,12) 118.3424 estimate D2E/DX2 ! ! A22 A(10,12,13) 118.3414 estimate D2E/DX2 ! ! A23 A(10,12,14) 120.7142 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.14 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.9328 estimate D2E/DX2 ! ! A26 A(1,14,15) 87.3959 estimate D2E/DX2 ! ! A27 A(1,14,16) 102.0603 estimate D2E/DX2 ! ! A28 A(12,14,15) 121.7635 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.9581 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.367 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 155.5418 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0036 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -101.9896 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 0.02 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -155.5254 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 102.4886 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -102.4376 estimate D2E/DX2 ! ! D8 D(14,1,4,6) 102.017 estimate D2E/DX2 ! ! D9 D(14,1,4,7) 0.031 estimate D2E/DX2 ! ! D10 D(2,1,14,12) 174.9823 estimate D2E/DX2 ! ! D11 D(2,1,14,15) 53.1784 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -60.167 estimate D2E/DX2 ! ! D13 D(3,1,14,12) -70.8088 estimate D2E/DX2 ! ! D14 D(3,1,14,15) 167.3874 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 54.042 estimate D2E/DX2 ! ! D16 D(4,1,14,12) 52.0453 estimate D2E/DX2 ! ! D17 D(4,1,14,15) -69.7585 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 176.8961 estimate D2E/DX2 ! ! D19 D(1,4,7,8) 69.7082 estimate D2E/DX2 ! ! D20 D(1,4,7,9) -176.9525 estimate D2E/DX2 ! ! D21 D(1,4,7,10) -52.0957 estimate D2E/DX2 ! ! D22 D(5,4,7,8) -167.4337 estimate D2E/DX2 ! ! D23 D(5,4,7,9) -54.0944 estimate D2E/DX2 ! ! D24 D(5,4,7,10) 70.7624 estimate D2E/DX2 ! ! D25 D(6,4,7,8) -53.223 estimate D2E/DX2 ! ! D26 D(6,4,7,9) 60.1163 estimate D2E/DX2 ! ! D27 D(6,4,7,10) -175.0269 estimate D2E/DX2 ! ! D28 D(4,7,10,11) -109.9453 estimate D2E/DX2 ! ! D29 D(4,7,10,12) 59.6171 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 156.9888 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -33.4488 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 0.7016 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 170.264 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -169.7302 estimate D2E/DX2 ! ! D35 D(7,10,12,14) 0.0132 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0161 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 169.7595 estimate D2E/DX2 ! ! D38 D(10,12,14,1) -59.6348 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 33.4706 estimate D2E/DX2 ! ! D40 D(10,12,14,16) -170.2693 estimate D2E/DX2 ! ! D41 D(13,12,14,1) 109.9248 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -156.9699 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -0.7097 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486281 1.083323 0.000000 6 H 2.149113 2.493990 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114917 2.377440 8 H 2.883366 3.218868 3.752897 2.332485 2.985454 9 H 3.668321 4.355421 4.332846 2.569206 2.537024 10 C 3.055005 3.869359 3.332279 2.716989 2.755315 11 H 3.898585 4.815880 3.994694 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114589 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985437 2.883939 3.753142 16 H 2.568674 2.568468 2.535986 3.667875 4.331845 6 7 8 9 10 6 H 0.000000 7 C 2.369069 0.000000 8 H 2.274851 1.085548 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383801 1.379766 2.158550 2.147164 0.000000 11 H 4.133845 2.145003 3.095649 2.483621 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830216 4.278078 2.153705 14 C 3.556318 2.820517 2.654320 3.894122 2.425683 15 H 3.219794 2.654548 2.080325 3.688175 2.755910 16 H 4.355454 3.894120 3.687965 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445693 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830262 2.158536 3.095601 1.085561 0.000000 16 H 4.278139 2.147154 2.483562 1.081924 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457597 0.688814 -0.253803 2 1 0 -1.985945 1.243765 0.511265 3 1 0 -1.294832 1.241652 -1.171132 4 6 0 -1.455402 -0.692958 -0.254292 5 1 0 -1.290564 -1.244625 -1.171942 6 1 0 -1.981894 -1.250222 0.510355 7 6 0 0.381798 -1.409740 0.509772 8 1 0 0.065163 -1.039988 1.480050 9 1 0 0.269837 -2.480348 0.401153 10 6 0 1.261392 -0.703732 -0.284973 11 1 0 1.848532 -1.220186 -1.043869 12 6 0 1.259126 0.707358 -0.285133 13 1 0 1.844396 1.225503 -1.044317 14 6 0 0.377447 1.410774 0.509660 15 1 0 0.062541 1.040335 1.480253 16 1 0 0.262172 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991852 3.8661192 2.4556130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.754458315042 1.301669631413 -0.479617833057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.752892127843 2.350374286509 0.966151159978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.446877827958 2.346382278952 -2.213118416811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.750310289028 -1.309501023553 -0.480541909136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.438812717193 -2.352000335466 -2.214649094978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.745237076674 -2.362578116703 0.964431509197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.721493692885 -2.664021975106 0.963329798861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.123139732476 -1.965292408732 2.796889491625 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 18 - 18 0.509917699548 -4.687178050154 0.758069636033 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 C10 Shell 10 SP 6 bf 19 - 22 2.383686345776 -1.329860845150 -0.538520596619 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 H11 Shell 11 S 6 bf 23 - 23 3.493218992857 -2.305816629622 -1.972626199961 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 C12 Shell 12 SP 6 bf 24 - 27 2.379404107474 1.336712800479 -0.538822952800 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 H13 Shell 13 S 6 bf 28 - 28 3.485403383716 2.315865780703 -1.973472797269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.713271259082 2.665977032672 0.963118149535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.118185688780 1.965948325480 2.797273106030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.495433445407 4.688441144497 0.757383665447 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 144.0470530952 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) = 0.112860206121 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50622 0.11917 -0.12799 0.40901 2 1PX 0.04604 -0.04459 0.03273 0.05726 -0.03740 3 1PY -0.06278 -0.14405 0.08528 0.08328 0.27836 4 1PZ 0.01254 -0.00514 0.01094 0.06222 -0.00310 5 2 H 1S 0.11321 0.21071 0.07924 -0.01902 0.28970 6 3 H 1S 0.11893 0.19666 0.08202 -0.05938 0.27195 7 4 C 1S 0.27704 0.50612 -0.11956 -0.12813 -0.40898 8 1PX 0.04583 -0.04506 -0.03291 0.05750 0.03645 9 1PY 0.06292 0.14397 0.08506 -0.08304 0.27849 10 1PZ 0.01260 -0.00504 -0.01092 0.06219 0.00326 11 5 H 1S 0.11893 0.19659 -0.08214 -0.05949 -0.27193 12 6 H 1S 0.11322 0.21065 -0.07944 -0.01908 -0.28971 13 7 C 1S 0.34935 -0.08948 -0.47053 0.36871 0.04130 14 1PX 0.04131 -0.11779 -0.05599 -0.05836 0.16477 15 1PY 0.09853 -0.04000 0.01104 -0.08502 0.02330 16 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05072 17 8 H 1S 0.16156 -0.00777 -0.17523 0.23630 -0.03405 18 9 H 1S 0.12144 -0.01637 -0.22678 0.21654 -0.00735 19 10 C 1S 0.42077 -0.30416 -0.28773 -0.26957 0.18326 20 1PX -0.08930 -0.01570 0.08281 -0.14958 0.01626 21 1PY 0.06838 -0.06940 0.20479 -0.20418 -0.12112 22 1PZ 0.05898 -0.01162 -0.06470 0.17739 0.00868 23 11 H 1S 0.13872 -0.12369 -0.13514 -0.18303 0.11917 24 12 C 1S 0.42076 -0.30394 0.28793 -0.26963 -0.18317 25 1PX -0.08907 -0.01600 -0.08342 -0.15020 -0.01579 26 1PY -0.06865 0.06950 0.20451 0.20370 -0.12120 27 1PZ 0.05900 -0.01159 0.06469 0.17736 -0.00873 28 13 H 1S 0.13872 -0.12359 0.13523 -0.18306 -0.11908 29 14 C 1S 0.34936 -0.08911 0.47063 0.36865 -0.04139 30 1PX 0.04160 -0.11789 0.05604 -0.05861 -0.16483 31 1PY -0.09839 0.03965 0.01120 0.08485 0.02284 32 1PZ -0.05783 0.03545 -0.05757 0.12102 0.05068 33 15 H 1S 0.16154 -0.00767 0.17526 0.23628 0.03394 34 16 H 1S 0.12145 -0.01619 0.22682 0.21650 0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.14381 0.01032 -0.00306 -0.02076 0.02208 2 1PX -0.03203 -0.00572 -0.20025 0.10960 0.11658 3 1PY 0.09361 0.09570 0.04420 0.19109 -0.56119 4 1PZ -0.04963 -0.13631 0.42618 -0.22194 -0.03006 5 2 H 1S 0.07769 -0.02126 0.28215 -0.07457 -0.25517 6 3 H 1S 0.12471 0.11915 -0.24208 0.19874 -0.17010 7 4 C 1S -0.14384 0.01040 -0.00304 -0.02077 0.02205 8 1PX 0.03163 -0.00545 -0.20014 0.11023 0.11475 9 1PY 0.09375 -0.09567 -0.04515 -0.19057 0.56159 10 1PZ 0.04981 -0.13632 0.42613 -0.22205 -0.02979 11 5 H 1S -0.12481 0.11915 -0.24207 0.19873 -0.17001 12 6 H 1S -0.07764 -0.02115 0.28216 -0.07455 -0.25525 13 7 C 1S 0.23980 0.06013 -0.00928 -0.00421 0.02873 14 1PX -0.14979 0.01609 -0.08304 -0.24095 -0.00978 15 1PY -0.11938 -0.34622 -0.09889 -0.04845 -0.04954 16 1PZ 0.25300 -0.15530 0.15872 0.30675 0.14780 17 8 H 1S 0.24391 -0.14806 0.10456 0.23687 0.10512 18 9 H 1S 0.18744 0.26314 0.05774 0.03525 0.03426 19 10 C 1S -0.28057 0.00136 0.02507 -0.01989 -0.01982 20 1PX -0.07074 0.13071 0.20763 0.18599 0.14056 21 1PY 0.16656 -0.29705 0.03830 0.28638 -0.05505 22 1PZ 0.11734 -0.23156 -0.13239 -0.16015 -0.07101 23 11 H 1S -0.25959 0.24389 0.13837 0.04721 0.10238 24 12 C 1S 0.28062 0.00138 0.02504 -0.01991 -0.01972 25 1PX 0.07018 0.12974 0.20771 0.18691 0.14003 26 1PY 0.16670 0.29743 -0.03768 -0.28583 0.05545 27 1PZ -0.11745 -0.23167 -0.13231 -0.16015 -0.07061 28 13 H 1S 0.25962 0.24392 0.13829 0.04722 0.10205 29 14 C 1S -0.23982 0.06010 -0.00918 -0.00426 0.02884 30 1PX 0.15003 0.01498 -0.08323 -0.24102 -0.00972 31 1PY -0.11897 0.34623 0.09862 0.04786 0.04853 32 1PZ -0.25301 -0.15541 0.15887 0.30675 0.14799 33 15 H 1S -0.24392 -0.14809 0.10467 0.23679 0.10549 34 16 H 1S -0.18743 0.26313 0.05773 0.03528 0.03354 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S -0.02233 0.01004 0.00111 0.00356 0.00034 2 1PX 0.00045 -0.30349 0.11877 -0.16811 -0.15858 3 1PY -0.00411 0.03380 0.00216 -0.10887 0.00059 4 1PZ -0.04538 -0.18927 -0.27014 -0.04940 0.37571 5 2 H 1S -0.03521 0.02525 -0.20545 -0.00894 0.28238 6 3 H 1S 0.02424 0.09151 0.19996 -0.03122 -0.27937 7 4 C 1S 0.02234 0.01008 -0.00110 0.00361 -0.00035 8 1PX -0.00007 -0.30301 -0.11958 -0.16856 0.15850 9 1PY -0.00293 -0.03465 0.00153 0.10834 0.00137 10 1PZ 0.04559 -0.18987 0.26968 -0.04905 -0.37570 11 5 H 1S -0.02475 0.09190 -0.19977 -0.03143 0.27938 12 6 H 1S 0.03471 0.02476 0.20552 -0.00872 -0.28234 13 7 C 1S 0.05078 -0.00690 -0.05270 0.00576 -0.01050 14 1PX 0.08656 0.31288 -0.11354 0.07475 -0.10614 15 1PY 0.48482 0.04694 0.01130 -0.32980 0.05662 16 1PZ 0.11762 0.22605 0.29485 -0.03749 0.23675 17 8 H 1S 0.18677 0.09103 0.20049 -0.15865 0.18446 18 9 H 1S -0.34730 -0.08490 -0.05386 0.26972 -0.06243 19 10 C 1S 0.06363 0.02302 0.06562 0.04693 0.02032 20 1PX -0.14277 0.28461 0.25158 0.04149 0.14727 21 1PY 0.00380 -0.18413 -0.02517 0.38724 0.00577 22 1PZ 0.20115 0.27661 -0.20622 0.19842 -0.13746 23 11 H 1S -0.12685 0.05403 0.27260 -0.22264 0.16186 24 12 C 1S -0.06370 0.02317 -0.06553 0.04697 -0.02027 25 1PX 0.14285 0.28478 -0.25071 0.04304 -0.14714 26 1PY 0.00431 0.18520 -0.02564 -0.38706 0.00500 27 1PZ -0.20150 0.27590 0.20710 0.19828 0.13776 28 13 H 1S 0.12707 0.05478 -0.27257 -0.22237 -0.16207 29 14 C 1S -0.05072 -0.00713 0.05266 0.00572 0.01051 30 1PX -0.08830 0.31285 0.11416 0.07358 0.10603 31 1PY 0.48459 -0.04564 0.01154 0.33004 0.05728 32 1PZ -0.11754 0.22664 -0.29442 -0.03723 -0.23683 33 15 H 1S -0.18660 0.09144 -0.20036 -0.15838 -0.18465 34 16 H 1S 0.34738 -0.08484 0.05372 0.26970 0.06275 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.02477 0.07539 0.04524 0.07017 -0.05849 2 1PX 0.22306 0.47481 0.21324 0.48738 -0.34845 3 1PY -0.02129 0.10091 0.04235 0.07104 -0.05681 4 1PZ 0.11096 0.18461 0.09050 0.19714 -0.14648 5 2 H 1S -0.05202 0.01063 0.04859 -0.04297 -0.00083 6 3 H 1S -0.07544 0.02433 0.04282 -0.03122 0.00192 7 4 C 1S 0.02640 0.07480 0.04544 -0.06998 0.05842 8 1PX -0.21273 0.47985 0.21490 -0.48703 0.34847 9 1PY -0.02414 -0.09900 -0.04192 0.06947 -0.05575 10 1PZ -0.10694 0.18701 0.09117 -0.19692 0.14646 11 5 H 1S 0.07589 0.02267 0.04267 0.03130 -0.00193 12 6 H 1S 0.05229 0.00956 0.04850 0.04310 0.00079 13 7 C 1S -0.05797 -0.04383 -0.08128 0.01811 -0.04919 14 1PX 0.46857 0.03029 0.47995 0.03095 0.34799 15 1PY -0.15964 -0.03651 -0.14386 0.00627 -0.09755 16 1PZ 0.26419 -0.04538 0.28385 0.02198 0.18000 17 8 H 1S -0.00767 -0.09698 0.01188 0.07275 0.01729 18 9 H 1S 0.04139 0.00831 0.00710 0.00184 -0.02126 19 10 C 1S -0.00040 0.00636 -0.00423 -0.01677 -0.05367 20 1PX 0.21036 0.33942 -0.22853 -0.34389 -0.30365 21 1PY -0.03513 -0.02085 0.04693 0.00876 0.00238 22 1PZ 0.25738 0.29389 -0.20873 -0.29283 -0.29859 23 11 H 1S -0.05376 -0.00611 -0.03353 0.01091 0.00101 24 12 C 1S 0.00055 0.00638 -0.00428 0.01677 0.05366 25 1PX -0.20284 0.34401 -0.22931 0.34327 0.30376 26 1PY -0.03540 0.02280 -0.04774 0.00980 0.00343 27 1PZ -0.25087 0.29931 -0.20940 0.29215 0.29854 28 13 H 1S 0.05364 -0.00720 -0.03353 -0.01105 -0.00103 29 14 C 1S 0.05704 -0.04512 -0.08127 -0.01832 0.04929 30 1PX -0.46731 0.04021 0.47961 -0.02954 -0.34790 31 1PY -0.16032 0.04003 0.14540 0.00658 -0.09877 32 1PZ -0.26483 -0.03963 0.28361 -0.02113 -0.17995 33 15 H 1S 0.00554 -0.09711 0.01213 -0.07274 -0.01732 34 16 H 1S -0.04120 0.00914 0.00710 -0.00187 0.02127 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20501 -0.02590 0.01619 2 1PX -0.00026 0.01141 -0.06997 0.17184 0.00047 3 1PY 0.02359 0.00194 0.62752 -0.01784 0.01635 4 1PZ -0.00048 -0.00453 -0.02385 -0.39950 -0.04775 5 2 H 1S -0.00908 0.00534 -0.16751 0.41162 0.02797 6 3 H 1S -0.00330 -0.00749 -0.16490 -0.36658 -0.06344 7 4 C 1S 0.01090 0.00311 0.20533 -0.02398 0.01629 8 1PX 0.00018 0.01143 0.06624 0.17251 0.00055 9 1PY 0.02358 -0.00178 0.62746 0.02480 -0.01610 10 1PZ 0.00049 -0.00454 0.02820 -0.39909 -0.04775 11 5 H 1S 0.00326 -0.00747 0.16842 -0.36483 -0.06341 12 6 H 1S 0.00906 0.00541 0.16339 0.41321 0.02800 13 7 C 1S 0.03957 -0.14401 -0.02913 -0.01889 0.14534 14 1PX 0.12961 -0.22015 -0.00102 -0.00917 0.10851 15 1PY 0.22611 -0.08958 0.00206 -0.04001 0.40410 16 1PZ -0.02699 0.31180 -0.00549 -0.01827 0.08001 17 8 H 1S -0.07525 -0.20583 0.01944 0.03873 -0.28620 18 9 H 1S 0.24690 0.04552 0.02666 -0.02808 0.29819 19 10 C 1S 0.14341 0.07206 -0.00630 0.02414 -0.24180 20 1PX 0.05621 -0.29662 0.00671 -0.00117 0.07194 21 1PY 0.56930 -0.06281 -0.03694 -0.01746 0.15083 22 1PZ -0.04738 0.29513 0.00630 0.00464 -0.06961 23 11 H 1S 0.11081 0.31075 -0.01448 -0.02088 0.16610 24 12 C 1S -0.14338 0.07226 0.00615 0.02410 -0.24218 25 1PX -0.05812 -0.29676 -0.00654 -0.00119 0.07267 26 1PY 0.56916 0.06175 -0.03708 0.01705 -0.15058 27 1PZ 0.04733 0.29523 -0.00638 0.00453 -0.06980 28 13 H 1S -0.11074 0.31072 0.01455 -0.02072 0.16611 29 14 C 1S -0.03958 -0.14405 0.02931 -0.01850 0.14557 30 1PX -0.13040 -0.22038 0.00111 -0.00923 0.11008 31 1PY 0.22575 0.08893 0.00180 0.04003 -0.40384 32 1PZ 0.02707 0.31195 0.00558 -0.01836 0.07982 33 15 H 1S 0.07517 -0.20591 -0.01971 0.03861 -0.28606 34 16 H 1S -0.24692 0.04562 -0.02651 -0.02843 0.29808 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00713 -0.08907 0.09931 0.47078 0.02680 2 1PX -0.01922 0.03847 -0.02260 -0.13190 0.00501 3 1PY -0.00770 0.02387 0.06785 -0.03128 -0.04025 4 1PZ -0.00265 -0.01451 -0.01963 0.06231 -0.02908 5 2 H 1S -0.00320 0.07171 -0.07821 -0.40773 0.02318 6 3 H 1S -0.00429 0.03601 -0.10363 -0.25304 -0.01880 7 4 C 1S -0.00715 0.08907 0.09913 -0.47077 -0.02683 8 1PX 0.01917 -0.03853 -0.02236 0.13193 -0.00490 9 1PY -0.00762 0.02374 -0.06800 -0.03081 -0.04027 10 1PZ 0.00284 0.01455 -0.01951 -0.06230 0.02910 11 5 H 1S 0.00449 -0.03600 -0.10344 0.25307 0.01887 12 6 H 1S 0.00304 -0.07172 -0.07824 0.40768 -0.02320 13 7 C 1S -0.21349 0.16670 0.39959 -0.00837 -0.18669 14 1PX -0.23212 -0.01963 -0.04575 -0.01076 0.05035 15 1PY -0.03926 0.11583 -0.14267 0.01539 0.36989 16 1PZ 0.34130 0.15108 0.14481 -0.01120 0.00763 17 8 H 1S -0.20126 -0.31402 -0.32117 -0.00303 0.02480 18 9 H 1S 0.14840 0.00151 -0.38437 0.00022 0.43435 19 10 C 1S 0.35242 -0.34026 -0.00639 -0.07381 -0.15152 20 1PX -0.24866 -0.13163 0.05821 -0.04259 0.07908 21 1PY -0.03162 -0.05547 0.03311 0.00470 -0.28429 22 1PZ 0.17398 0.15573 -0.08042 0.07042 -0.10154 23 11 H 1S -0.04831 0.39987 -0.05166 0.11431 -0.11013 24 12 C 1S -0.35220 0.34011 -0.00603 0.07381 0.15133 25 1PX 0.24858 0.13173 0.05836 0.04257 -0.07820 26 1PY -0.03072 -0.05519 -0.03317 0.00483 -0.28465 27 1PZ -0.17383 -0.15566 -0.08058 -0.07043 0.10171 28 13 H 1S 0.04829 -0.39966 -0.05196 -0.11432 0.11039 29 14 C 1S 0.21334 -0.16690 0.39966 0.00822 0.18651 30 1PX 0.23195 0.01927 -0.04609 0.01077 -0.05137 31 1PY -0.03821 0.11579 0.14283 0.01533 0.36965 32 1PZ -0.34136 -0.15138 0.14478 0.01114 -0.00790 33 15 H 1S 0.20144 0.31432 -0.32110 0.00314 -0.02455 34 16 H 1S -0.14869 -0.00134 -0.38462 -0.00002 -0.43415 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.04512 -0.10966 -0.35858 -0.06465 2 1PX 0.00385 -0.16369 0.05365 -0.01037 3 1PY -0.03325 0.00326 -0.27283 -0.01611 4 1PZ 0.00740 0.45140 0.04475 -0.00113 5 2 H 1S 0.04091 -0.26912 0.33297 0.05581 6 3 H 1S 0.04563 0.42844 0.37171 0.05658 7 4 C 1S -0.04520 0.10545 -0.35980 0.06493 8 1PX 0.00371 0.16437 0.05079 0.01038 9 1PY 0.03330 0.00732 0.27301 -0.01630 10 1PZ 0.00753 -0.45091 0.05023 0.00107 11 5 H 1S 0.04579 -0.42415 0.37673 -0.05687 12 6 H 1S 0.04092 0.27309 0.32981 -0.05609 13 7 C 1S 0.09244 0.00188 0.10157 -0.31176 14 1PX 0.12692 0.00433 -0.04628 0.02376 15 1PY -0.14319 0.02438 0.01112 -0.08965 16 1PZ -0.22868 0.01072 0.05684 -0.17363 17 8 H 1S 0.17205 -0.01675 -0.12820 0.38452 18 9 H 1S -0.19931 0.02386 -0.06167 0.10424 19 10 C 1S -0.29809 -0.01257 0.01763 -0.06276 20 1PX -0.06848 0.01058 0.03842 -0.19811 21 1PY 0.24345 -0.02371 -0.01481 0.05179 22 1PZ 0.12814 -0.01417 -0.02847 0.26125 23 11 H 1S 0.39632 -0.01119 -0.05118 0.28375 24 12 C 1S -0.29829 0.01270 0.01764 0.06276 25 1PX -0.06769 -0.01004 0.03867 0.19784 26 1PY -0.24344 -0.02364 0.01522 0.05236 27 1PZ 0.12827 0.01383 -0.02889 -0.26125 28 13 H 1S 0.39644 0.01067 -0.05164 -0.28372 29 14 C 1S 0.09239 -0.00052 0.10185 0.31156 30 1PX 0.12638 -0.00494 -0.04620 -0.02331 31 1PY 0.14330 0.02431 -0.01153 -0.08963 32 1PZ -0.22867 -0.01011 0.05713 0.17357 33 15 H 1S 0.17191 0.01520 -0.12866 -0.38428 34 16 H 1S -0.19907 -0.02478 -0.06155 -0.10414 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01121 1.02288 3 1PY 0.05836 -0.00964 1.02273 4 1PZ -0.00605 -0.03898 -0.00824 1.11573 5 2 H 1S 0.55473 -0.38443 0.39776 0.59535 0.86255 6 3 H 1S 0.55445 0.14366 0.39699 -0.69498 -0.01060 7 4 C 1S 0.30556 0.07470 -0.49423 0.03008 -0.00971 8 1PX 0.07318 0.66174 0.05379 0.22477 -0.01899 9 1PY 0.49442 -0.04974 -0.64641 -0.02002 -0.01503 10 1PZ 0.03046 0.22473 0.02015 0.19353 -0.01897 11 5 H 1S -0.00744 -0.01684 0.01200 0.00266 0.07692 12 6 H 1S -0.00971 -0.01902 0.01499 -0.01895 -0.02605 13 7 C 1S -0.00427 -0.03245 -0.00096 -0.01399 0.00896 14 1PX -0.00868 0.00873 -0.02249 0.00306 -0.03439 15 1PY -0.00410 -0.00740 0.01012 -0.00282 0.01410 16 1PZ -0.01256 -0.01815 -0.01458 -0.00979 -0.02080 17 8 H 1S -0.00850 -0.05381 -0.00742 -0.01923 0.00585 18 9 H 1S 0.00903 -0.00539 -0.01367 -0.00214 -0.00197 19 10 C 1S -0.00624 -0.01330 -0.00014 -0.00548 0.00203 20 1PX 0.03932 0.21607 0.02963 0.08625 -0.00865 21 1PY -0.00572 -0.02281 -0.00576 -0.01094 0.00210 22 1PZ 0.02948 0.17248 0.02487 0.06739 -0.00719 23 11 H 1S 0.00346 0.00329 0.00007 0.00160 0.00247 24 12 C 1S -0.00181 -0.00221 -0.00068 0.00571 0.00802 25 1PX 0.02102 -0.00770 0.02387 0.00271 0.03159 26 1PY 0.00433 0.00046 0.00602 0.00784 0.00801 27 1PZ 0.02367 -0.01324 0.02094 0.00324 0.03352 28 13 H 1S 0.00421 0.02530 0.00146 0.00860 0.00014 29 14 C 1S 0.01373 0.13451 0.01963 0.04804 -0.00044 30 1PX -0.10894 -0.39943 -0.08635 -0.17368 -0.02489 31 1PY -0.04842 -0.14964 -0.01768 -0.05820 -0.00043 32 1PZ -0.06669 -0.22184 -0.05022 -0.09422 -0.01252 33 15 H 1S 0.00531 0.02225 -0.00131 0.01235 0.00610 34 16 H 1S -0.00498 -0.00256 0.00106 -0.00024 0.00680 6 7 8 9 10 6 3 H 1S 0.85613 7 4 C 1S -0.00745 1.11902 8 1PX -0.01683 -0.01104 1.02282 9 1PY -0.01205 -0.05839 0.00967 1.02278 10 1PZ 0.00263 -0.00610 -0.03904 0.00807 1.11570 11 5 H 1S -0.02616 0.55446 0.14514 -0.39605 -0.69522 12 6 H 1S 0.07691 0.55475 -0.38314 -0.39945 0.59503 13 7 C 1S 0.00882 0.01369 0.13448 -0.01920 0.04801 14 1PX -0.03344 -0.10896 -0.39999 0.08516 -0.17386 15 1PY 0.01336 0.04803 0.14839 -0.01696 0.05768 16 1PZ -0.01844 -0.06670 -0.22216 0.04959 -0.09436 17 8 H 1S 0.00253 0.00532 0.02228 0.00139 0.01239 18 9 H 1S -0.00233 -0.00498 -0.00257 -0.00106 -0.00026 19 10 C 1S 0.00161 -0.00181 -0.00221 0.00067 0.00572 20 1PX -0.00246 0.02102 -0.00767 -0.02389 0.00273 21 1PY -0.00099 -0.00425 -0.00050 0.00595 -0.00784 22 1PZ -0.00103 0.02368 -0.01318 -0.02098 0.00325 23 11 H 1S 0.00308 0.00420 0.02528 -0.00138 0.00860 24 12 C 1S 0.00072 -0.00625 -0.01329 0.00010 -0.00548 25 1PX 0.02826 0.03930 0.21623 -0.02898 0.08629 26 1PY 0.00434 0.00585 0.02358 -0.00580 0.01124 27 1PZ 0.02081 0.02946 0.17260 -0.02436 0.06742 28 13 H 1S 0.00670 0.00346 0.00329 -0.00006 0.00160 29 14 C 1S 0.00667 -0.00427 -0.03246 0.00087 -0.01398 30 1PX -0.01392 -0.00869 0.00860 0.02250 0.00302 31 1PY -0.00274 0.00407 0.00736 0.01022 0.00282 32 1PZ -0.01082 -0.01254 -0.01821 0.01452 -0.00980 33 15 H 1S 0.00104 -0.00851 -0.05386 0.00726 -0.01926 34 16 H 1S 0.00619 0.00903 -0.00547 0.01366 -0.00214 11 12 13 14 15 11 5 H 1S 0.85614 12 6 H 1S -0.01060 0.86254 13 7 C 1S 0.00667 -0.00043 1.12398 14 1PX -0.01389 -0.02493 -0.03113 0.98524 15 1PY 0.00270 0.00035 -0.03054 -0.00311 1.08814 16 1PZ -0.01079 -0.01255 0.03544 -0.02445 0.04789 17 8 H 1S 0.00104 0.00612 0.55216 -0.24757 0.30629 18 9 H 1S 0.00619 0.00682 0.55288 -0.07149 -0.80685 19 10 C 1S 0.00072 0.00801 0.29854 0.33364 0.25660 20 1PX 0.02820 0.03163 -0.36372 0.19729 -0.34362 21 1PY -0.00423 -0.00789 -0.23941 -0.30613 -0.06752 22 1PZ 0.02076 0.03353 0.25177 0.62755 0.12871 23 11 H 1S 0.00670 0.00015 -0.01270 -0.01419 -0.00704 24 12 C 1S 0.00161 0.00204 -0.00277 -0.00239 -0.01312 25 1PX -0.00248 -0.00863 -0.00710 0.00220 -0.01879 26 1PY 0.00098 -0.00213 0.00747 0.02563 0.01554 27 1PZ -0.00104 -0.00718 -0.01580 -0.02080 -0.00118 28 13 H 1S 0.00308 0.00247 0.03982 0.05909 0.02677 29 14 C 1S 0.00881 0.00897 -0.03375 0.04143 -0.02939 30 1PX -0.03335 -0.03438 0.04133 -0.22929 0.07181 31 1PY -0.01345 -0.01423 0.02952 -0.07262 0.02694 32 1PZ -0.01839 -0.02080 0.01849 -0.12796 0.04434 33 15 H 1S 0.00253 0.00584 0.00452 -0.00088 0.01640 34 16 H 1S -0.00232 -0.00197 0.01343 -0.01324 0.00994 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.70753 0.85078 18 9 H 1S -0.10547 -0.00634 0.86533 19 10 C 1S -0.27033 0.00167 -0.01343 1.10056 20 1PX 0.51647 0.02991 0.01603 0.05283 1.00962 21 1PY 0.18155 0.00612 0.00255 -0.02891 -0.02690 22 1PZ 0.07711 0.00067 -0.00267 -0.03461 -0.00529 23 11 H 1S 0.02011 0.07759 -0.01991 0.56720 0.42622 24 12 C 1S -0.00890 -0.01653 0.04892 0.28491 0.01580 25 1PX -0.01477 -0.03883 0.00320 0.01735 0.36973 26 1PY -0.00072 0.01702 -0.06704 -0.48754 -0.01192 27 1PZ -0.01490 -0.03438 0.00972 0.03093 0.24234 28 13 H 1S -0.01999 0.00759 -0.01274 -0.01954 -0.00763 29 14 C 1S 0.01852 0.00452 0.01343 -0.00276 -0.00707 30 1PX -0.12800 -0.00083 -0.01320 -0.00244 0.00222 31 1PY -0.04481 -0.01641 -0.00998 0.01311 0.01872 32 1PZ -0.11514 0.00243 -0.00218 -0.00891 -0.01477 33 15 H 1S 0.00241 0.04884 0.00059 -0.01653 -0.03878 34 16 H 1S -0.00218 0.00060 0.00219 0.04892 0.00296 21 22 23 24 25 21 1PY 0.99300 22 1PZ 0.02304 1.05066 23 11 H 1S -0.37946 -0.56400 0.86250 24 12 C 1S 0.48760 0.03083 -0.01954 1.10057 25 1PX 0.01525 0.24246 -0.00768 0.05273 1.00950 26 1PY -0.64803 -0.01602 0.01994 0.02907 0.02696 27 1PZ 0.01702 0.31146 -0.01000 -0.03461 -0.00518 28 13 H 1S -0.01996 -0.01001 -0.01510 0.56720 0.42486 29 14 C 1S -0.00750 -0.01581 0.03982 0.29852 -0.36448 30 1PX -0.02568 -0.02077 0.05913 0.33440 0.19547 31 1PY 0.01552 0.00110 -0.02660 -0.25561 0.34458 32 1PZ 0.00067 -0.01487 -0.02003 -0.27035 0.51688 33 15 H 1S -0.01715 -0.03439 0.00759 0.00167 0.02994 34 16 H 1S 0.06705 0.00970 -0.01274 -0.01343 0.01605 26 27 28 29 30 26 1PY 0.99317 27 1PZ -0.02304 1.05072 28 13 H 1S 0.38069 -0.56419 0.86249 29 14 C 1S 0.23828 0.25173 -0.01270 1.12398 30 1PX 0.30709 0.62782 -0.01420 -0.03123 0.98514 31 1PY -0.06553 -0.12676 0.00700 0.03044 0.00276 32 1PZ -0.17995 0.07682 0.02011 0.03544 -0.02431 33 15 H 1S -0.00602 0.00068 0.07758 0.55216 -0.24626 34 16 H 1S -0.00249 -0.00266 -0.01991 0.55287 -0.07401 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04797 1.07116 33 15 H 1S -0.30685 0.70775 0.85080 34 16 H 1S 0.80661 -0.10565 -0.00635 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02288 3 1PY 0.00000 0.00000 1.02273 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 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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 1.07116 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86533 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00962 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.99300 22 1PZ 0.00000 1.05066 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.99317 27 1PZ 0.00000 1.05072 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98514 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08813 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02288 3 1PY 1.02273 4 1PZ 1.11573 5 2 H 1S 0.86255 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02282 9 1PY 1.02278 10 1PZ 1.11570 11 5 H 1S 0.85614 12 6 H 1S 0.86254 13 7 C 1S 1.12398 14 1PX 0.98524 15 1PY 1.08814 16 1PZ 1.07116 17 8 H 1S 0.85078 18 9 H 1S 0.86533 19 10 C 1S 1.10056 20 1PX 1.00962 21 1PY 0.99300 22 1PZ 1.05066 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00950 26 1PY 0.99317 27 1PZ 1.05072 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98514 31 1PY 1.08813 32 1PZ 1.07116 33 15 H 1S 0.85080 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153840 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268402 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268402 15 H 0.149201 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016339 12 C -0.016450 14 C 0.015457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0006 Z= 0.1478 Tot= 0.5517 N-N= 1.440470530952D+02 E-N=-2.461440338177D+02 KE=-2.102704964743D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075210 2 O -0.952666 -0.971428 3 O -0.926213 -0.941256 4 O -0.805968 -0.818327 5 O -0.751847 -0.777569 6 O -0.656494 -0.680201 7 O -0.619266 -0.613091 8 O -0.588267 -0.586497 9 O -0.530481 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462272 -0.453805 13 O -0.461054 -0.480598 14 O -0.440235 -0.447721 15 O -0.429253 -0.457701 16 O -0.327548 -0.360854 17 O -0.325336 -0.354730 18 V 0.017313 -0.260072 19 V 0.030666 -0.254560 20 V 0.098256 -0.218326 21 V 0.184946 -0.168038 22 V 0.193652 -0.188132 23 V 0.209692 -0.151709 24 V 0.210101 -0.237058 25 V 0.216289 -0.211606 26 V 0.218222 -0.178903 27 V 0.224916 -0.243694 28 V 0.229009 -0.244547 29 V 0.234950 -0.245867 30 V 0.238251 -0.189011 31 V 0.239725 -0.207086 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102704964743D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002501 -0.000046086 -0.000010566 2 1 -0.000001415 0.000001237 -0.000003778 3 1 -0.000009557 -0.000000319 -0.000000476 4 6 -0.000004925 0.000037228 -0.000006171 5 1 -0.000007196 -0.000003265 0.000000428 6 1 -0.000013877 0.000002413 -0.000006013 7 6 0.000023859 0.000013780 -0.000007983 8 1 0.000017150 -0.000003861 0.000013620 9 1 -0.000000664 0.000001573 -0.000006024 10 6 -0.000022034 -0.000035936 0.000014286 11 1 0.000000352 -0.000001161 0.000000682 12 6 -0.000025940 0.000047145 0.000020926 13 1 0.000003239 0.000001879 0.000003361 14 6 0.000039399 -0.000014106 -0.000013416 15 1 0.000003816 0.000000909 0.000001913 16 1 0.000000293 -0.000001432 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047145 RMS 0.000016297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042165 RMS 0.000008804 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00923 0.01461 0.02167 0.02294 0.02476 Eigenvalues --- 0.03985 0.04517 0.04745 0.05045 0.05305 Eigenvalues --- 0.05371 0.06260 0.06891 0.07032 0.07579 Eigenvalues --- 0.07951 0.08080 0.08448 0.08710 0.08853 Eigenvalues --- 0.09013 0.10098 0.11223 0.15683 0.15818 Eigenvalues --- 0.19779 0.20033 0.20972 0.34851 0.34851 Eigenvalues --- 0.35331 0.35332 0.35594 0.35596 0.35658 Eigenvalues --- 0.35660 0.35763 0.35764 0.40886 0.45189 Eigenvalues --- 0.46879 0.49029 RFO step: Lambda=-4.57455531D-08 EMin= 9.22974512D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61117 -0.00003 0.00000 -0.00008 -0.00008 2.61110 R4 3.99599 0.00002 0.00000 0.00031 0.00031 3.99631 R5 2.04718 0.00000 0.00000 0.00000 0.00000 2.04718 R6 2.04617 0.00000 0.00000 0.00000 0.00000 2.04617 R7 3.99661 0.00002 0.00000 0.00034 0.00034 3.99695 R8 2.05139 0.00001 0.00000 0.00002 0.00002 2.05140 R9 2.04452 0.00000 0.00000 0.00000 0.00000 2.04452 R10 2.60738 -0.00003 0.00000 -0.00005 -0.00005 2.60733 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66658 0.00002 0.00000 0.00006 0.00006 2.66664 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.60744 -0.00004 0.00000 -0.00009 -0.00009 2.60736 R15 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99332 0.00000 0.00000 -0.00004 -0.00004 1.99328 A2 2.11010 0.00000 0.00000 -0.00001 -0.00001 2.11009 A3 1.56415 0.00000 0.00000 -0.00001 -0.00001 1.56414 A4 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A5 1.57190 0.00000 0.00000 0.00010 0.00010 1.57200 A6 1.91789 0.00001 0.00000 0.00001 0.00001 1.91790 A7 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A8 2.11021 0.00000 0.00000 -0.00002 -0.00002 2.11019 A9 1.91789 0.00000 0.00000 -0.00003 -0.00003 1.91786 A10 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 A11 1.57205 0.00000 0.00000 0.00002 0.00002 1.57207 A12 1.56363 0.00001 0.00000 0.00015 0.00015 1.56378 A13 1.52487 0.00002 0.00000 0.00021 0.00021 1.52508 A14 1.78156 0.00000 0.00000 -0.00005 -0.00005 1.78152 A15 1.74393 -0.00001 0.00000 -0.00001 -0.00001 1.74392 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 2.12527 0.00000 0.00000 -0.00002 -0.00002 2.12525 A18 2.11120 0.00000 0.00000 -0.00005 -0.00005 2.11116 A19 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09684 A20 2.10683 0.00000 0.00000 0.00004 0.00004 2.10686 A21 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A22 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A23 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A24 2.09684 0.00000 0.00000 -0.00001 -0.00001 2.09683 A25 1.74416 0.00000 0.00000 -0.00001 -0.00001 1.74415 A26 1.52535 0.00000 0.00000 0.00003 0.00003 1.52537 A27 1.78129 0.00000 0.00000 0.00001 0.00001 1.78130 A28 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A29 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A30 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 D1 2.71472 -0.00001 0.00000 -0.00013 -0.00013 2.71458 D2 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00003 D3 -1.78005 0.00000 0.00000 -0.00013 -0.00013 -1.78018 D4 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00033 D5 -2.71443 0.00001 0.00000 0.00015 0.00015 -2.71428 D6 1.78876 0.00000 0.00000 -0.00001 -0.00001 1.78875 D7 -1.78787 0.00000 0.00000 -0.00015 -0.00015 -1.78803 D8 1.78053 0.00001 0.00000 0.00002 0.00002 1.78055 D9 0.00054 0.00000 0.00000 -0.00014 -0.00014 0.00040 D10 3.05402 0.00000 0.00000 0.00009 0.00009 3.05411 D11 0.92814 0.00000 0.00000 0.00010 0.00010 0.92823 D12 -1.05011 0.00000 0.00000 0.00009 0.00009 -1.05002 D13 -1.23585 0.00000 0.00000 0.00006 0.00006 -1.23579 D14 2.92146 0.00000 0.00000 0.00006 0.00006 2.92152 D15 0.94321 0.00000 0.00000 0.00005 0.00005 0.94326 D16 0.90836 0.00001 0.00000 0.00011 0.00011 0.90848 D17 -1.21752 0.00000 0.00000 0.00011 0.00011 -1.21740 D18 3.08742 0.00000 0.00000 0.00010 0.00010 3.08752 D19 1.21664 0.00000 0.00000 0.00014 0.00014 1.21678 D20 -3.08840 0.00000 0.00000 0.00020 0.00020 -3.08820 D21 -0.90924 0.00000 0.00000 0.00013 0.00013 -0.90911 D22 -2.92227 0.00000 0.00000 0.00015 0.00015 -2.92211 D23 -0.94413 0.00000 0.00000 0.00021 0.00021 -0.94391 D24 1.23504 0.00000 0.00000 0.00014 0.00014 1.23518 D25 -0.92892 0.00000 0.00000 0.00011 0.00011 -0.92881 D26 1.04923 0.00000 0.00000 0.00017 0.00017 1.04939 D27 -3.05480 0.00000 0.00000 0.00009 0.00009 -3.05470 D28 -1.91891 0.00001 0.00000 0.00003 0.00003 -1.91887 D29 1.04052 0.00001 0.00000 0.00008 0.00008 1.04059 D30 2.73997 -0.00001 0.00000 -0.00020 -0.00020 2.73977 D31 -0.58379 -0.00001 0.00000 -0.00016 -0.00016 -0.58395 D32 0.01225 0.00000 0.00000 -0.00005 -0.00005 0.01219 D33 2.97167 0.00000 0.00000 -0.00001 -0.00001 2.97166 D34 -2.96235 0.00000 0.00000 -0.00013 -0.00013 -2.96248 D35 0.00023 0.00000 0.00000 -0.00013 -0.00013 0.00010 D36 0.00028 0.00000 0.00000 -0.00009 -0.00009 0.00019 D37 2.96286 0.00000 0.00000 -0.00009 -0.00009 2.96277 D38 -1.04082 0.00000 0.00000 0.00005 0.00005 -1.04077 D39 0.58417 0.00000 0.00000 0.00008 0.00008 0.58425 D40 -2.97176 0.00000 0.00000 0.00005 0.00005 -2.97171 D41 1.91855 0.00000 0.00000 0.00005 0.00005 1.91860 D42 -2.73964 0.00000 0.00000 0.00008 0.00008 -2.73956 D43 -0.01239 0.00000 0.00000 0.00005 0.00005 -0.01234 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.287277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6194 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6487 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8871 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6489 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9063 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8872 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2106 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.072 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3687 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0761 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9199 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.769 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1413 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7123 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3424 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3414 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.14 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9328 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3959 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0603 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7635 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9581 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0036 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -101.9896 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.02 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5254 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 102.4886 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -102.4376 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.017 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.031 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 174.9823 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 53.1784 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -60.167 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -70.8088 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.3874 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 54.042 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 52.0453 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -69.7585 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 176.8961 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.7082 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9525 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -52.0957 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -167.4337 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -54.0944 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) 70.7624 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -53.223 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 60.1163 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) -175.0269 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -109.9453 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 59.6171 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9888 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4488 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7016 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.264 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7302 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0132 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0161 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7595 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) -59.6348 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4706 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.2693 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 109.9248 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9699 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -0.7097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486281 1.083323 0.000000 6 H 2.149113 2.493990 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114917 2.377440 8 H 2.883366 3.218868 3.752897 2.332485 2.985454 9 H 3.668321 4.355421 4.332846 2.569206 2.537024 10 C 3.055005 3.869359 3.332279 2.716989 2.755315 11 H 3.898585 4.815880 3.994694 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114589 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985437 2.883939 3.753142 16 H 2.568674 2.568468 2.535986 3.667875 4.331845 6 7 8 9 10 6 H 0.000000 7 C 2.369069 0.000000 8 H 2.274851 1.085548 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383801 1.379766 2.158550 2.147164 0.000000 11 H 4.133845 2.145003 3.095649 2.483621 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830216 4.278078 2.153705 14 C 3.556318 2.820517 2.654320 3.894122 2.425683 15 H 3.219794 2.654548 2.080325 3.688175 2.755910 16 H 4.355454 3.894120 3.687965 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445693 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830262 2.158536 3.095601 1.085561 0.000000 16 H 4.278139 2.147154 2.483562 1.081924 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457597 0.688814 -0.253803 2 1 0 -1.985945 1.243765 0.511265 3 1 0 -1.294832 1.241652 -1.171132 4 6 0 -1.455402 -0.692958 -0.254292 5 1 0 -1.290564 -1.244625 -1.171942 6 1 0 -1.981894 -1.250222 0.510355 7 6 0 0.381798 -1.409740 0.509772 8 1 0 0.065163 -1.039988 1.480050 9 1 0 0.269837 -2.480348 0.401153 10 6 0 1.261392 -0.703732 -0.284973 11 1 0 1.848532 -1.220186 -1.043869 12 6 0 1.259126 0.707358 -0.285133 13 1 0 1.844396 1.225503 -1.044317 14 6 0 0.377447 1.410774 0.509660 15 1 0 0.062541 1.040335 1.480253 16 1 0 0.262172 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991852 3.8661192 2.4556130 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-1.457596,0.688815,-0.25380 3|H,-1.985944,1.243766,0.511265|H,-1.294831,1.241653,-1.171132|C,-1.45 5402,-0.692957,-0.254292|H,-1.290565,-1.244624,-1.171942|H,-1.981895,- 1.250221,0.510355|C,0.381797,-1.40974,0.509772|H,0.065162,-1.039988,1. 48005|H,0.269835,-2.480348,0.401153|C,1.261392,-0.703733,-0.284973|H,1 .848531,-1.220187,-1.043869|C,1.259127,0.707357,-0.285133|H,1.844397,1 .225502,-1.044317|C,0.377448,1.410774,0.50966|H,0.062542,1.040335,1.48 0253|H,0.262174,2.481016,0.40079||Version=EM64W-G09RevD.01|State=1-A|H F=0.1128602|RMSD=2.288e-009|RMSF=1.630e-005|Dipole=-0.209117,-0.000248 1,0.0581435|PG=C01 [X(C6H10)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:43:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_MO_try2_3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.457596,0.688815,-0.253803 H,0,-1.985944,1.243766,0.511265 H,0,-1.294831,1.241653,-1.171132 C,0,-1.455402,-0.692957,-0.254292 H,0,-1.290565,-1.244624,-1.171942 H,0,-1.981895,-1.250221,0.510355 C,0,0.381797,-1.40974,0.509772 H,0,0.065162,-1.039988,1.48005 H,0,0.269835,-2.480348,0.401153 C,0,1.261392,-0.703733,-0.284973 H,0,1.848531,-1.220187,-1.043869 C,0,1.259127,0.707357,-0.285133 H,0,1.844397,1.225502,-1.044317 C,0,0.377448,1.410774,0.50966 H,0,0.062542,1.040335,1.480253 H,0,0.262174,2.481016,0.40079 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1149 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0855 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2088 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.8999 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6194 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6487 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.0635 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8871 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6489 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9063 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 109.8872 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2106 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 90.072 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 89.5896 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 87.3687 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 102.0761 calculate D2E/DX2 analytically ! ! A15 A(4,7,10) 99.9199 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 121.769 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 120.9629 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 120.1413 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 120.7123 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 118.3424 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 118.3414 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 120.7142 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.14 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.9328 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 87.3959 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 102.0603 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.7635 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.9581 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.367 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5418 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0036 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -101.9896 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.02 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -155.5254 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 102.4886 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -102.4376 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.017 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,7) 0.031 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 174.9823 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 53.1784 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -60.167 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -70.8088 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 167.3874 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 54.042 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) 52.0453 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -69.7585 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 176.8961 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,8) 69.7082 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,9) -176.9525 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,10) -52.0957 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,8) -167.4337 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,9) -54.0944 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,10) 70.7624 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -53.223 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) 60.1163 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,10) -175.0269 calculate D2E/DX2 analytically ! ! D28 D(4,7,10,11) -109.9453 calculate D2E/DX2 analytically ! ! D29 D(4,7,10,12) 59.6171 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 156.9888 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -33.4488 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) 0.7016 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 170.264 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -169.7302 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) 0.0132 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) 0.0161 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 169.7595 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,1) -59.6348 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 33.4706 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -170.2693 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 109.9248 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -156.9699 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -0.7097 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457596 0.688815 -0.253803 2 1 0 -1.985944 1.243766 0.511265 3 1 0 -1.294831 1.241653 -1.171132 4 6 0 -1.455402 -0.692957 -0.254292 5 1 0 -1.290565 -1.244624 -1.171942 6 1 0 -1.981895 -1.250221 0.510355 7 6 0 0.381797 -1.409740 0.509772 8 1 0 0.065162 -1.039988 1.480050 9 1 0 0.269835 -2.480348 0.401153 10 6 0 1.261392 -0.703733 -0.284973 11 1 0 1.848531 -1.220187 -1.043869 12 6 0 1.259127 0.707357 -0.285133 13 1 0 1.844397 1.225502 -1.044317 14 6 0 0.377448 1.410774 0.509660 15 1 0 0.062542 1.040335 1.480253 16 1 0 0.262174 2.481016 0.400790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082798 0.000000 3 H 1.083335 1.818819 0.000000 4 C 1.381774 2.149058 2.146880 0.000000 5 H 2.146873 3.083638 2.486281 1.083323 0.000000 6 H 2.149113 2.493990 3.083649 1.082785 1.818816 7 C 2.893155 3.556303 3.558989 2.114917 2.377440 8 H 2.883366 3.218868 3.752897 2.332485 2.985454 9 H 3.668321 4.355421 4.332846 2.569206 2.537024 10 C 3.055005 3.869359 3.332279 2.716989 2.755315 11 H 3.898585 4.815880 3.994694 3.437641 3.141803 12 C 2.716967 3.384150 2.755570 3.054586 3.331304 13 H 3.437456 4.134209 3.141830 3.897858 3.993219 14 C 2.114589 2.369286 2.377011 2.892861 3.558257 15 H 2.332667 2.275218 2.985437 2.883939 3.753142 16 H 2.568674 2.568468 2.535986 3.667875 4.331845 6 7 8 9 10 6 H 0.000000 7 C 2.369069 0.000000 8 H 2.274851 1.085548 0.000000 9 H 2.568156 1.081913 1.811228 0.000000 10 C 3.383801 1.379766 2.158550 2.147164 0.000000 11 H 4.133845 2.145003 3.095649 2.483621 1.089670 12 C 3.868997 2.425630 2.755837 3.407514 1.411092 13 H 4.815259 3.391002 3.830216 4.278078 2.153705 14 C 3.556318 2.820517 2.654320 3.894122 2.425683 15 H 3.219794 2.654548 2.080325 3.688175 2.755910 16 H 4.355454 3.894120 3.687965 4.961370 3.407541 11 12 13 14 15 11 H 0.000000 12 C 2.153718 0.000000 13 H 2.445693 1.089668 0.000000 14 C 3.391090 1.379800 2.145020 0.000000 15 H 3.830262 2.158536 3.095601 1.085561 0.000000 16 H 4.278139 2.147154 2.483562 1.081924 1.811258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457597 0.688814 -0.253803 2 1 0 -1.985945 1.243765 0.511265 3 1 0 -1.294832 1.241652 -1.171132 4 6 0 -1.455402 -0.692958 -0.254292 5 1 0 -1.290564 -1.244625 -1.171942 6 1 0 -1.981894 -1.250222 0.510355 7 6 0 0.381798 -1.409740 0.509772 8 1 0 0.065163 -1.039988 1.480050 9 1 0 0.269837 -2.480348 0.401153 10 6 0 1.261392 -0.703732 -0.284973 11 1 0 1.848532 -1.220186 -1.043869 12 6 0 1.259126 0.707358 -0.285133 13 1 0 1.844396 1.225503 -1.044317 14 6 0 0.377447 1.410774 0.509660 15 1 0 0.062541 1.040335 1.480253 16 1 0 0.262172 2.481016 0.400790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991852 3.8661192 2.4556130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.754458315042 1.301669631413 -0.479617833057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -3.752892127843 2.350374286509 0.966151159978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -2.446877827958 2.346382278952 -2.213118416811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.750310289028 -1.309501023553 -0.480541909136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.438812717193 -2.352000335466 -2.214649094978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.745237076674 -2.362578116703 0.964431509197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.721493692885 -2.664021975106 0.963329798861 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.123139732476 -1.965292408732 2.796889491625 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 18 - 18 0.509917699548 -4.687178050154 0.758069636033 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 C10 Shell 10 SP 6 bf 19 - 22 2.383686345776 -1.329860845150 -0.538520596619 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 H11 Shell 11 S 6 bf 23 - 23 3.493218992857 -2.305816629622 -1.972626199961 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 C12 Shell 12 SP 6 bf 24 - 27 2.379404107474 1.336712800479 -0.538822952800 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 H13 Shell 13 S 6 bf 28 - 28 3.485403383716 2.315865780703 -1.973472797269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 0.713271259082 2.665977032672 0.963118149535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.118185688780 1.965948325480 2.797273106030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.495433445407 4.688441144497 0.757383665447 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 144.0470530952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\2nd try\1-Hexene_Optimise_Freq_MO_try2_3.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) = 0.112860206121 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=3.54D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.40D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.76D-09 Max=1.16D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.71D-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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50622 0.11917 -0.12799 0.40901 2 1PX 0.04604 -0.04459 0.03273 0.05726 -0.03740 3 1PY -0.06278 -0.14405 0.08528 0.08328 0.27836 4 1PZ 0.01254 -0.00514 0.01094 0.06222 -0.00310 5 2 H 1S 0.11321 0.21071 0.07924 -0.01902 0.28970 6 3 H 1S 0.11893 0.19666 0.08202 -0.05938 0.27195 7 4 C 1S 0.27704 0.50612 -0.11956 -0.12813 -0.40898 8 1PX 0.04583 -0.04506 -0.03291 0.05750 0.03645 9 1PY 0.06292 0.14397 0.08506 -0.08304 0.27849 10 1PZ 0.01260 -0.00504 -0.01092 0.06219 0.00326 11 5 H 1S 0.11893 0.19659 -0.08214 -0.05949 -0.27193 12 6 H 1S 0.11322 0.21065 -0.07944 -0.01908 -0.28971 13 7 C 1S 0.34935 -0.08948 -0.47053 0.36871 0.04130 14 1PX 0.04131 -0.11779 -0.05599 -0.05836 0.16477 15 1PY 0.09853 -0.04000 0.01104 -0.08502 0.02330 16 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05072 17 8 H 1S 0.16156 -0.00777 -0.17523 0.23630 -0.03405 18 9 H 1S 0.12144 -0.01637 -0.22678 0.21654 -0.00735 19 10 C 1S 0.42077 -0.30416 -0.28773 -0.26957 0.18326 20 1PX -0.08930 -0.01570 0.08281 -0.14958 0.01626 21 1PY 0.06838 -0.06940 0.20479 -0.20418 -0.12112 22 1PZ 0.05898 -0.01162 -0.06470 0.17739 0.00868 23 11 H 1S 0.13872 -0.12369 -0.13514 -0.18303 0.11917 24 12 C 1S 0.42076 -0.30394 0.28793 -0.26963 -0.18317 25 1PX -0.08907 -0.01600 -0.08342 -0.15020 -0.01579 26 1PY -0.06865 0.06950 0.20451 0.20370 -0.12120 27 1PZ 0.05900 -0.01159 0.06469 0.17736 -0.00873 28 13 H 1S 0.13872 -0.12359 0.13523 -0.18306 -0.11908 29 14 C 1S 0.34936 -0.08911 0.47063 0.36865 -0.04139 30 1PX 0.04160 -0.11789 0.05604 -0.05861 -0.16483 31 1PY -0.09839 0.03965 0.01120 0.08485 0.02284 32 1PZ -0.05783 0.03545 -0.05757 0.12102 0.05068 33 15 H 1S 0.16154 -0.00767 0.17526 0.23628 0.03394 34 16 H 1S 0.12145 -0.01619 0.22682 0.21650 0.00734 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.14381 0.01032 -0.00306 -0.02076 0.02208 2 1PX -0.03203 -0.00572 -0.20025 0.10960 0.11658 3 1PY 0.09361 0.09570 0.04420 0.19109 -0.56119 4 1PZ -0.04963 -0.13631 0.42618 -0.22194 -0.03006 5 2 H 1S 0.07769 -0.02126 0.28215 -0.07457 -0.25517 6 3 H 1S 0.12471 0.11915 -0.24208 0.19874 -0.17010 7 4 C 1S -0.14384 0.01040 -0.00304 -0.02077 0.02205 8 1PX 0.03163 -0.00545 -0.20014 0.11023 0.11475 9 1PY 0.09375 -0.09567 -0.04515 -0.19057 0.56159 10 1PZ 0.04981 -0.13632 0.42613 -0.22205 -0.02979 11 5 H 1S -0.12481 0.11915 -0.24207 0.19873 -0.17001 12 6 H 1S -0.07764 -0.02115 0.28216 -0.07455 -0.25525 13 7 C 1S 0.23980 0.06013 -0.00928 -0.00421 0.02873 14 1PX -0.14979 0.01609 -0.08304 -0.24095 -0.00978 15 1PY -0.11938 -0.34622 -0.09889 -0.04845 -0.04954 16 1PZ 0.25300 -0.15530 0.15872 0.30675 0.14780 17 8 H 1S 0.24391 -0.14806 0.10456 0.23687 0.10512 18 9 H 1S 0.18744 0.26314 0.05774 0.03525 0.03426 19 10 C 1S -0.28057 0.00136 0.02507 -0.01989 -0.01982 20 1PX -0.07074 0.13071 0.20763 0.18599 0.14056 21 1PY 0.16656 -0.29705 0.03830 0.28638 -0.05505 22 1PZ 0.11734 -0.23156 -0.13239 -0.16015 -0.07101 23 11 H 1S -0.25959 0.24389 0.13837 0.04721 0.10238 24 12 C 1S 0.28062 0.00138 0.02504 -0.01991 -0.01972 25 1PX 0.07018 0.12974 0.20771 0.18691 0.14003 26 1PY 0.16670 0.29743 -0.03768 -0.28583 0.05545 27 1PZ -0.11745 -0.23167 -0.13231 -0.16015 -0.07061 28 13 H 1S 0.25962 0.24392 0.13829 0.04722 0.10205 29 14 C 1S -0.23982 0.06010 -0.00918 -0.00426 0.02884 30 1PX 0.15003 0.01498 -0.08323 -0.24102 -0.00972 31 1PY -0.11897 0.34623 0.09862 0.04786 0.04853 32 1PZ -0.25301 -0.15541 0.15887 0.30675 0.14799 33 15 H 1S -0.24392 -0.14809 0.10467 0.23679 0.10549 34 16 H 1S -0.18743 0.26313 0.05773 0.03528 0.03354 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S -0.02233 0.01004 0.00111 0.00356 0.00034 2 1PX 0.00045 -0.30349 0.11877 -0.16811 -0.15858 3 1PY -0.00411 0.03380 0.00216 -0.10887 0.00059 4 1PZ -0.04538 -0.18927 -0.27014 -0.04940 0.37571 5 2 H 1S -0.03521 0.02525 -0.20545 -0.00894 0.28238 6 3 H 1S 0.02424 0.09151 0.19996 -0.03122 -0.27937 7 4 C 1S 0.02234 0.01008 -0.00110 0.00361 -0.00035 8 1PX -0.00007 -0.30301 -0.11958 -0.16856 0.15850 9 1PY -0.00293 -0.03465 0.00153 0.10834 0.00137 10 1PZ 0.04559 -0.18987 0.26968 -0.04905 -0.37570 11 5 H 1S -0.02475 0.09190 -0.19977 -0.03143 0.27938 12 6 H 1S 0.03471 0.02476 0.20552 -0.00872 -0.28234 13 7 C 1S 0.05078 -0.00690 -0.05270 0.00576 -0.01050 14 1PX 0.08656 0.31288 -0.11354 0.07475 -0.10614 15 1PY 0.48482 0.04694 0.01130 -0.32980 0.05662 16 1PZ 0.11762 0.22605 0.29485 -0.03749 0.23675 17 8 H 1S 0.18677 0.09103 0.20049 -0.15865 0.18446 18 9 H 1S -0.34730 -0.08490 -0.05386 0.26972 -0.06243 19 10 C 1S 0.06363 0.02302 0.06562 0.04693 0.02032 20 1PX -0.14277 0.28461 0.25158 0.04149 0.14727 21 1PY 0.00380 -0.18413 -0.02517 0.38724 0.00577 22 1PZ 0.20115 0.27661 -0.20622 0.19842 -0.13746 23 11 H 1S -0.12685 0.05403 0.27260 -0.22264 0.16186 24 12 C 1S -0.06370 0.02317 -0.06553 0.04697 -0.02027 25 1PX 0.14285 0.28478 -0.25071 0.04304 -0.14714 26 1PY 0.00431 0.18520 -0.02564 -0.38706 0.00500 27 1PZ -0.20150 0.27590 0.20710 0.19828 0.13776 28 13 H 1S 0.12707 0.05478 -0.27257 -0.22237 -0.16207 29 14 C 1S -0.05072 -0.00713 0.05266 0.00572 0.01051 30 1PX -0.08830 0.31285 0.11416 0.07358 0.10603 31 1PY 0.48459 -0.04564 0.01154 0.33004 0.05728 32 1PZ -0.11754 0.22664 -0.29442 -0.03723 -0.23683 33 15 H 1S -0.18660 0.09144 -0.20036 -0.15838 -0.18465 34 16 H 1S 0.34738 -0.08484 0.05372 0.26970 0.06275 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.02477 0.07539 0.04524 0.07017 -0.05849 2 1PX 0.22306 0.47481 0.21324 0.48738 -0.34845 3 1PY -0.02129 0.10091 0.04235 0.07104 -0.05681 4 1PZ 0.11096 0.18461 0.09050 0.19714 -0.14648 5 2 H 1S -0.05202 0.01063 0.04859 -0.04297 -0.00083 6 3 H 1S -0.07544 0.02433 0.04282 -0.03122 0.00192 7 4 C 1S 0.02640 0.07480 0.04544 -0.06998 0.05842 8 1PX -0.21273 0.47985 0.21490 -0.48703 0.34847 9 1PY -0.02414 -0.09900 -0.04192 0.06947 -0.05575 10 1PZ -0.10694 0.18701 0.09117 -0.19692 0.14646 11 5 H 1S 0.07589 0.02267 0.04267 0.03130 -0.00193 12 6 H 1S 0.05229 0.00956 0.04850 0.04310 0.00079 13 7 C 1S -0.05797 -0.04383 -0.08128 0.01811 -0.04919 14 1PX 0.46857 0.03029 0.47995 0.03095 0.34799 15 1PY -0.15964 -0.03651 -0.14386 0.00627 -0.09755 16 1PZ 0.26419 -0.04538 0.28385 0.02198 0.18000 17 8 H 1S -0.00767 -0.09698 0.01188 0.07275 0.01729 18 9 H 1S 0.04139 0.00831 0.00710 0.00184 -0.02126 19 10 C 1S -0.00040 0.00636 -0.00423 -0.01677 -0.05367 20 1PX 0.21036 0.33942 -0.22853 -0.34389 -0.30365 21 1PY -0.03513 -0.02085 0.04693 0.00876 0.00238 22 1PZ 0.25738 0.29389 -0.20873 -0.29283 -0.29859 23 11 H 1S -0.05376 -0.00611 -0.03353 0.01091 0.00101 24 12 C 1S 0.00055 0.00638 -0.00428 0.01677 0.05366 25 1PX -0.20284 0.34401 -0.22931 0.34327 0.30376 26 1PY -0.03540 0.02280 -0.04774 0.00980 0.00343 27 1PZ -0.25087 0.29931 -0.20940 0.29215 0.29854 28 13 H 1S 0.05364 -0.00720 -0.03353 -0.01105 -0.00103 29 14 C 1S 0.05704 -0.04512 -0.08127 -0.01832 0.04929 30 1PX -0.46731 0.04021 0.47961 -0.02954 -0.34790 31 1PY -0.16032 0.04003 0.14540 0.00658 -0.09877 32 1PZ -0.26483 -0.03963 0.28361 -0.02113 -0.17995 33 15 H 1S 0.00554 -0.09711 0.01213 -0.07274 -0.01732 34 16 H 1S -0.04120 0.00914 0.00710 -0.00187 0.02127 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.01087 0.00309 -0.20501 -0.02590 0.01619 2 1PX -0.00026 0.01141 -0.06997 0.17184 0.00047 3 1PY 0.02359 0.00194 0.62752 -0.01784 0.01635 4 1PZ -0.00048 -0.00453 -0.02385 -0.39950 -0.04775 5 2 H 1S -0.00908 0.00534 -0.16751 0.41162 0.02797 6 3 H 1S -0.00330 -0.00749 -0.16490 -0.36658 -0.06344 7 4 C 1S 0.01090 0.00311 0.20533 -0.02398 0.01629 8 1PX 0.00018 0.01143 0.06624 0.17251 0.00055 9 1PY 0.02358 -0.00178 0.62746 0.02480 -0.01610 10 1PZ 0.00049 -0.00454 0.02820 -0.39909 -0.04775 11 5 H 1S 0.00326 -0.00747 0.16842 -0.36483 -0.06341 12 6 H 1S 0.00906 0.00541 0.16339 0.41321 0.02800 13 7 C 1S 0.03957 -0.14401 -0.02913 -0.01889 0.14534 14 1PX 0.12961 -0.22015 -0.00102 -0.00917 0.10851 15 1PY 0.22611 -0.08958 0.00206 -0.04001 0.40410 16 1PZ -0.02699 0.31180 -0.00549 -0.01827 0.08001 17 8 H 1S -0.07525 -0.20583 0.01944 0.03873 -0.28620 18 9 H 1S 0.24690 0.04552 0.02666 -0.02808 0.29819 19 10 C 1S 0.14341 0.07206 -0.00630 0.02414 -0.24180 20 1PX 0.05621 -0.29662 0.00671 -0.00117 0.07194 21 1PY 0.56930 -0.06281 -0.03694 -0.01746 0.15083 22 1PZ -0.04738 0.29513 0.00630 0.00464 -0.06961 23 11 H 1S 0.11081 0.31075 -0.01448 -0.02088 0.16610 24 12 C 1S -0.14338 0.07226 0.00615 0.02410 -0.24218 25 1PX -0.05812 -0.29676 -0.00654 -0.00119 0.07267 26 1PY 0.56916 0.06175 -0.03708 0.01705 -0.15058 27 1PZ 0.04733 0.29523 -0.00638 0.00453 -0.06980 28 13 H 1S -0.11074 0.31072 0.01455 -0.02072 0.16611 29 14 C 1S -0.03958 -0.14405 0.02931 -0.01850 0.14557 30 1PX -0.13040 -0.22038 0.00111 -0.00923 0.11008 31 1PY 0.22575 0.08893 0.00180 0.04003 -0.40384 32 1PZ 0.02707 0.31195 0.00558 -0.01836 0.07982 33 15 H 1S 0.07517 -0.20591 -0.01971 0.03861 -0.28606 34 16 H 1S -0.24692 0.04562 -0.02651 -0.02843 0.29808 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.00713 -0.08907 0.09931 0.47078 0.02680 2 1PX -0.01922 0.03847 -0.02260 -0.13190 0.00501 3 1PY -0.00770 0.02387 0.06785 -0.03128 -0.04025 4 1PZ -0.00265 -0.01451 -0.01963 0.06231 -0.02908 5 2 H 1S -0.00320 0.07171 -0.07821 -0.40773 0.02318 6 3 H 1S -0.00429 0.03601 -0.10363 -0.25304 -0.01880 7 4 C 1S -0.00715 0.08907 0.09913 -0.47077 -0.02683 8 1PX 0.01917 -0.03853 -0.02236 0.13193 -0.00490 9 1PY -0.00762 0.02374 -0.06800 -0.03081 -0.04027 10 1PZ 0.00284 0.01455 -0.01951 -0.06230 0.02910 11 5 H 1S 0.00449 -0.03600 -0.10344 0.25307 0.01887 12 6 H 1S 0.00304 -0.07172 -0.07824 0.40768 -0.02320 13 7 C 1S -0.21349 0.16670 0.39959 -0.00837 -0.18669 14 1PX -0.23212 -0.01963 -0.04575 -0.01076 0.05035 15 1PY -0.03926 0.11583 -0.14267 0.01539 0.36989 16 1PZ 0.34130 0.15108 0.14481 -0.01120 0.00763 17 8 H 1S -0.20126 -0.31402 -0.32117 -0.00303 0.02480 18 9 H 1S 0.14840 0.00151 -0.38437 0.00022 0.43435 19 10 C 1S 0.35242 -0.34026 -0.00639 -0.07381 -0.15152 20 1PX -0.24866 -0.13163 0.05821 -0.04259 0.07908 21 1PY -0.03162 -0.05547 0.03311 0.00470 -0.28429 22 1PZ 0.17398 0.15573 -0.08042 0.07042 -0.10154 23 11 H 1S -0.04831 0.39987 -0.05166 0.11431 -0.11013 24 12 C 1S -0.35220 0.34011 -0.00603 0.07381 0.15133 25 1PX 0.24858 0.13173 0.05836 0.04257 -0.07820 26 1PY -0.03072 -0.05519 -0.03317 0.00483 -0.28465 27 1PZ -0.17383 -0.15566 -0.08058 -0.07043 0.10171 28 13 H 1S 0.04829 -0.39966 -0.05196 -0.11432 0.11039 29 14 C 1S 0.21334 -0.16690 0.39966 0.00822 0.18651 30 1PX 0.23195 0.01927 -0.04609 0.01077 -0.05137 31 1PY -0.03821 0.11579 0.14283 0.01533 0.36965 32 1PZ -0.34136 -0.15138 0.14478 0.01114 -0.00790 33 15 H 1S 0.20144 0.31432 -0.32110 0.00314 -0.02455 34 16 H 1S -0.14869 -0.00134 -0.38462 -0.00002 -0.43415 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.04512 -0.10966 -0.35858 -0.06465 2 1PX 0.00385 -0.16369 0.05365 -0.01037 3 1PY -0.03325 0.00326 -0.27283 -0.01611 4 1PZ 0.00740 0.45140 0.04475 -0.00113 5 2 H 1S 0.04091 -0.26912 0.33297 0.05581 6 3 H 1S 0.04563 0.42844 0.37171 0.05658 7 4 C 1S -0.04520 0.10545 -0.35980 0.06493 8 1PX 0.00371 0.16437 0.05079 0.01038 9 1PY 0.03330 0.00732 0.27301 -0.01630 10 1PZ 0.00753 -0.45091 0.05023 0.00107 11 5 H 1S 0.04579 -0.42415 0.37673 -0.05687 12 6 H 1S 0.04092 0.27309 0.32981 -0.05609 13 7 C 1S 0.09244 0.00188 0.10157 -0.31176 14 1PX 0.12692 0.00433 -0.04628 0.02376 15 1PY -0.14319 0.02438 0.01112 -0.08965 16 1PZ -0.22868 0.01072 0.05684 -0.17363 17 8 H 1S 0.17205 -0.01675 -0.12820 0.38452 18 9 H 1S -0.19931 0.02386 -0.06167 0.10424 19 10 C 1S -0.29809 -0.01257 0.01763 -0.06276 20 1PX -0.06848 0.01058 0.03842 -0.19811 21 1PY 0.24345 -0.02371 -0.01481 0.05179 22 1PZ 0.12814 -0.01417 -0.02847 0.26125 23 11 H 1S 0.39632 -0.01119 -0.05118 0.28375 24 12 C 1S -0.29829 0.01270 0.01764 0.06276 25 1PX -0.06769 -0.01004 0.03867 0.19784 26 1PY -0.24344 -0.02364 0.01522 0.05236 27 1PZ 0.12827 0.01383 -0.02889 -0.26125 28 13 H 1S 0.39644 0.01067 -0.05164 -0.28372 29 14 C 1S 0.09239 -0.00052 0.10185 0.31156 30 1PX 0.12638 -0.00494 -0.04620 -0.02331 31 1PY 0.14330 0.02431 -0.01153 -0.08963 32 1PZ -0.22867 -0.01011 0.05713 0.17357 33 15 H 1S 0.17191 0.01520 -0.12866 -0.38428 34 16 H 1S -0.19907 -0.02478 -0.06155 -0.10414 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX -0.01121 1.02288 3 1PY 0.05836 -0.00964 1.02273 4 1PZ -0.00605 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6 H 1S -0.01060 0.86254 13 7 C 1S 0.00667 -0.00043 1.12398 14 1PX -0.01389 -0.02493 -0.03113 0.98524 15 1PY 0.00270 0.00035 -0.03054 -0.00311 1.08814 16 1PZ -0.01079 -0.01255 0.03544 -0.02445 0.04789 17 8 H 1S 0.00104 0.00612 0.55216 -0.24757 0.30629 18 9 H 1S 0.00619 0.00682 0.55288 -0.07149 -0.80685 19 10 C 1S 0.00072 0.00801 0.29854 0.33364 0.25660 20 1PX 0.02820 0.03163 -0.36372 0.19729 -0.34362 21 1PY -0.00423 -0.00789 -0.23941 -0.30613 -0.06752 22 1PZ 0.02076 0.03353 0.25177 0.62755 0.12871 23 11 H 1S 0.00670 0.00015 -0.01270 -0.01419 -0.00704 24 12 C 1S 0.00161 0.00204 -0.00277 -0.00239 -0.01312 25 1PX -0.00248 -0.00863 -0.00710 0.00220 -0.01879 26 1PY 0.00098 -0.00213 0.00747 0.02563 0.01554 27 1PZ -0.00104 -0.00718 -0.01580 -0.02080 -0.00118 28 13 H 1S 0.00308 0.00247 0.03982 0.05909 0.02677 29 14 C 1S 0.00881 0.00897 -0.03375 0.04143 -0.02939 30 1PX -0.03335 -0.03438 0.04133 -0.22929 0.07181 31 1PY -0.01345 -0.01423 0.02952 -0.07262 0.02694 32 1PZ -0.01839 -0.02080 0.01849 -0.12796 0.04434 33 15 H 1S 0.00253 0.00584 0.00452 -0.00088 0.01640 34 16 H 1S -0.00232 -0.00197 0.01343 -0.01324 0.00994 16 17 18 19 20 16 1PZ 1.07116 17 8 H 1S 0.70753 0.85078 18 9 H 1S -0.10547 -0.00634 0.86533 19 10 C 1S -0.27033 0.00167 -0.01343 1.10056 20 1PX 0.51647 0.02991 0.01603 0.05283 1.00962 21 1PY 0.18155 0.00612 0.00255 -0.02891 -0.02690 22 1PZ 0.07711 0.00067 -0.00267 -0.03461 -0.00529 23 11 H 1S 0.02011 0.07759 -0.01991 0.56720 0.42622 24 12 C 1S -0.00890 -0.01653 0.04892 0.28491 0.01580 25 1PX -0.01477 -0.03883 0.00320 0.01735 0.36973 26 1PY -0.00072 0.01702 -0.06704 -0.48754 -0.01192 27 1PZ -0.01490 -0.03438 0.00972 0.03093 0.24234 28 13 H 1S -0.01999 0.00759 -0.01274 -0.01954 -0.00763 29 14 C 1S 0.01852 0.00452 0.01343 -0.00276 -0.00707 30 1PX -0.12800 -0.00083 -0.01320 -0.00244 0.00222 31 1PY -0.04481 -0.01641 -0.00998 0.01311 0.01872 32 1PZ -0.11514 0.00243 -0.00218 -0.00891 -0.01477 33 15 H 1S 0.00241 0.04884 0.00059 -0.01653 -0.03878 34 16 H 1S -0.00218 0.00060 0.00219 0.04892 0.00296 21 22 23 24 25 21 1PY 0.99300 22 1PZ 0.02304 1.05066 23 11 H 1S -0.37946 -0.56400 0.86250 24 12 C 1S 0.48760 0.03083 -0.01954 1.10057 25 1PX 0.01525 0.24246 -0.00768 0.05273 1.00950 26 1PY -0.64803 -0.01602 0.01994 0.02907 0.02696 27 1PZ 0.01702 0.31146 -0.01000 -0.03461 -0.00518 28 13 H 1S -0.01996 -0.01001 -0.01510 0.56720 0.42486 29 14 C 1S -0.00750 -0.01581 0.03982 0.29852 -0.36448 30 1PX -0.02568 -0.02077 0.05913 0.33440 0.19547 31 1PY 0.01552 0.00110 -0.02660 -0.25561 0.34458 32 1PZ 0.00067 -0.01487 -0.02003 -0.27035 0.51688 33 15 H 1S -0.01715 -0.03439 0.00759 0.00167 0.02994 34 16 H 1S 0.06705 0.00970 -0.01274 -0.01343 0.01605 26 27 28 29 30 26 1PY 0.99317 27 1PZ -0.02304 1.05072 28 13 H 1S 0.38069 -0.56419 0.86249 29 14 C 1S 0.23828 0.25173 -0.01270 1.12398 30 1PX 0.30709 0.62782 -0.01420 -0.03123 0.98514 31 1PY -0.06553 -0.12676 0.00700 0.03044 0.00276 32 1PZ -0.17995 0.07682 0.02011 0.03544 -0.02431 33 15 H 1S -0.00602 0.00068 0.07758 0.55216 -0.24626 34 16 H 1S -0.00249 -0.00266 -0.01991 0.55287 -0.07401 31 32 33 34 31 1PY 1.08813 32 1PZ -0.04797 1.07116 33 15 H 1S -0.30685 0.70775 0.85080 34 16 H 1S 0.80661 -0.10565 -0.00635 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11901 2 1PX 0.00000 1.02288 3 1PY 0.00000 0.00000 1.02273 4 1PZ 0.00000 0.00000 0.00000 1.11573 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85613 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02282 9 1PY 0.00000 0.00000 0.00000 1.02278 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85614 12 6 H 1S 0.00000 0.86254 13 7 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98524 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1.07116 17 8 H 1S 0.00000 0.85078 18 9 H 1S 0.00000 0.00000 0.86533 19 10 C 1S 0.00000 0.00000 0.00000 1.10056 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00962 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.99300 22 1PZ 0.00000 1.05066 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10057 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.99317 27 1PZ 0.00000 1.05072 28 13 H 1S 0.00000 0.00000 0.86249 29 14 C 1S 0.00000 0.00000 0.00000 1.12398 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98514 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.08813 32 1PZ 0.00000 1.07116 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.11901 2 1PX 1.02288 3 1PY 1.02273 4 1PZ 1.11573 5 2 H 1S 0.86255 6 3 H 1S 0.85613 7 4 C 1S 1.11902 8 1PX 1.02282 9 1PY 1.02278 10 1PZ 1.11570 11 5 H 1S 0.85614 12 6 H 1S 0.86254 13 7 C 1S 1.12398 14 1PX 0.98524 15 1PY 1.08814 16 1PZ 1.07116 17 8 H 1S 0.85078 18 9 H 1S 0.86533 19 10 C 1S 1.10056 20 1PX 1.00962 21 1PY 0.99300 22 1PZ 1.05066 23 11 H 1S 0.86250 24 12 C 1S 1.10057 25 1PX 1.00950 26 1PY 0.99317 27 1PZ 1.05072 28 13 H 1S 0.86249 29 14 C 1S 1.12398 30 1PX 0.98514 31 1PY 1.08813 32 1PZ 1.07116 33 15 H 1S 0.85080 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862550 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850783 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153840 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862492 0.000000 0.000000 0.000000 14 C 0.000000 4.268402 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.865342 Mulliken charges: 1 1 C -0.280353 2 H 0.137450 3 H 0.143867 4 C -0.280321 5 H 0.143861 6 H 0.137455 7 C -0.268511 8 H 0.149217 9 H 0.134668 10 C -0.153840 11 H 0.137501 12 C -0.153958 13 H 0.137508 14 C -0.268402 15 H 0.149201 16 H 0.134658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000964 4 C 0.000995 7 C 0.015374 10 C -0.016339 12 C -0.016450 14 C 0.015457 APT charges: 1 1 C -0.303833 2 H 0.150707 3 H 0.135735 4 C -0.303714 5 H 0.135696 6 H 0.150708 7 C -0.219896 8 H 0.122233 9 H 0.154947 10 C -0.194199 11 H 0.154270 12 C -0.194530 13 H 0.154286 14 C -0.219646 15 H 0.122217 16 H 0.154942 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017390 4 C -0.017310 7 C 0.057284 10 C -0.039929 12 C -0.040244 14 C 0.057513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0006 Z= 0.1478 Tot= 0.5517 N-N= 1.440470530952D+02 E-N=-2.461440338167D+02 KE=-2.102704964766D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075210 2 O -0.952666 -0.971428 3 O -0.926213 -0.941256 4 O -0.805968 -0.818327 5 O -0.751847 -0.777569 6 O -0.656494 -0.680201 7 O -0.619266 -0.613091 8 O -0.588267 -0.586497 9 O -0.530481 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462272 -0.453805 13 O -0.461054 -0.480598 14 O -0.440235 -0.447721 15 O -0.429253 -0.457701 16 O -0.327548 -0.360854 17 O -0.325336 -0.354730 18 V 0.017313 -0.260072 19 V 0.030666 -0.254560 20 V 0.098256 -0.218326 21 V 0.184946 -0.168038 22 V 0.193652 -0.188132 23 V 0.209692 -0.151709 24 V 0.210101 -0.237058 25 V 0.216289 -0.211606 26 V 0.218222 -0.178903 27 V 0.224916 -0.243694 28 V 0.229009 -0.244547 29 V 0.234950 -0.245867 30 V 0.238251 -0.189011 31 V 0.239725 -0.207086 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102704964766D+01 Exact polarizability: 62.759 -0.009 67.157 -6.717 -0.012 33.557 Approx polarizability: 52.476 -0.013 60.151 -7.646 -0.012 24.971 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 --- -948.5169 -3.3401 -1.3216 -0.1278 -0.0061 2.2061 Low frequencies --- 5.2121 145.1119 200.5355 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5148030 4.9015242 3.6315541 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 -- -948.5169 145.1118 200.5354 Red. masses -- 6.8314 2.0456 4.7246 Frc consts -- 3.6212 0.0254 0.1119 IR Inten -- 15.7416 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 3 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 6 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 7 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 8 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 9 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 10 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 11 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 12 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 13 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 14 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 15 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 16 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3473 355.0774 406.8770 Red. masses -- 2.6566 2.7483 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 2 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 3 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 6 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 7 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 8 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 11 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 12 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 13 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 14 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 15 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.29 0.02 -0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.5218 592.4242 662.0110 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5602 3.2310 5.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 3 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 6 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 8 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 9 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 12 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 13 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 14 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 15 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 16 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9426 796.7916 863.1640 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7833 0.0022 9.0555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 2 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 3 1 -0.01 0.02 0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 5 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 6 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 7 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 9 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 10 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 11 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 12 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 14 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 16 1 0.32 0.10 0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.0173 924.2152 927.0664 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8716 26.7994 0.8784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 3 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 -0.24 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 6 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 9 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 10 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 11 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 12 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 13 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 14 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 15 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 16 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6891 973.5443 1035.6145 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4535 2.0745 0.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 0.21 0.02 0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 3 1 0.20 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 4 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 6 1 0.21 -0.02 0.10 0.00 0.02 0.01 0.28 -0.05 0.16 7 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 8 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 9 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.07 -0.27 10 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 11 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 12 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 13 1 0.10 0.11 0.17 0.48 0.03 0.42 0.03 -0.07 0.00 14 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 15 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 16 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8384 1092.3005 1092.6829 Red. masses -- 1.4826 1.2142 1.3304 Frc consts -- 0.9591 0.8536 0.9359 IR Inten -- 10.1533 110.5856 2.9364 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 -0.09 -0.01 -0.02 2 1 -0.13 -0.02 -0.08 0.28 0.07 0.15 0.29 0.10 0.15 3 1 -0.20 -0.04 -0.05 0.33 0.08 0.10 0.38 0.02 0.08 4 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 0.08 -0.01 0.02 5 1 0.20 -0.04 0.05 0.39 -0.08 0.11 -0.31 0.00 -0.06 6 1 0.13 -0.02 0.08 0.33 -0.08 0.17 -0.23 0.08 -0.12 7 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 0.06 -0.03 0.03 8 1 0.15 0.31 -0.10 0.36 -0.06 0.12 -0.29 0.13 -0.14 9 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 -0.29 0.03 -0.08 10 6 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 0.02 0.00 11 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 0.08 -0.04 12 6 0.01 0.06 -0.07 0.00 -0.02 0.02 0.01 0.01 0.01 13 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 14 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 -0.07 -0.04 -0.04 15 1 -0.15 0.31 0.10 0.30 0.04 0.10 0.35 0.14 0.16 16 1 0.39 -0.05 -0.28 0.22 0.04 0.14 0.34 0.03 0.11 22 23 24 A A A Frequencies -- 1132.4277 1176.4510 1247.8473 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3241 3.2342 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 3 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 6 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 7 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 8 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 9 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 10 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 11 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 13 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 14 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 15 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 16 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0777 1306.1316 1324.1650 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3228 23.8736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 3 1 -0.02 0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 6 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 7 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 9 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 12 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 16 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2330 1388.7027 1443.9625 Red. masses -- 1.1035 2.1699 3.9008 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6773 15.5369 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 3 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 6 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 7 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 8 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 9 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 10 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 11 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 12 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 13 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 14 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 15 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 16 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 31 32 33 A A A Frequencies -- 1605.8565 1609.6563 2704.6872 Red. masses -- 8.9514 7.0475 1.0872 Frc consts -- 13.6005 10.7585 4.6859 IR Inten -- 1.6021 0.1674 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.05 2 1 -0.11 -0.01 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 3 1 0.08 0.00 -0.19 0.00 0.02 0.01 -0.06 -0.26 0.39 4 6 0.01 -0.39 0.00 0.01 -0.01 0.01 -0.02 0.00 0.05 5 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 6 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 0.24 0.27 -0.33 7 6 0.12 0.14 -0.13 0.20 0.19 -0.20 0.00 -0.01 -0.01 8 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 -0.05 0.05 0.14 9 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 10 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 11 1 0.01 -0.03 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 12 6 -0.14 0.35 0.13 0.25 -0.21 -0.23 0.00 0.00 0.00 13 1 0.01 0.02 0.07 -0.08 0.37 0.00 -0.02 -0.02 0.03 14 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 -0.01 0.01 15 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 16 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.09 0.00 34 35 36 A A A Frequencies -- 2708.7040 2711.7477 2735.8128 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4405 10.0203 86.9652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 2 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 3 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 5 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 6 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 10 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 12 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.18 -0.16 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 16 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0807 2758.4290 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8892 90.7194 28.1308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 2 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.12 0.16 3 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 5 1 -0.01 0.02 0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 6 1 0.01 0.01 -0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 7 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 8 1 -0.04 0.03 0.11 -0.02 0.03 0.07 -0.10 0.13 0.32 9 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 -0.06 -0.50 -0.05 10 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 11 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.01 0.01 0.02 12 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 15 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 16 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 40 41 42 A A A Frequencies -- 2763.7505 2771.6695 2774.1299 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1225 24.7744 140.9805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 2 1 -0.07 0.07 0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 3 1 0.03 0.10 -0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 0.03 -0.10 -0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 6 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 7 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 8 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 9 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 10 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 12 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 14 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 15 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.18 16 1 0.01 -0.09 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 410.24442 466.80951 734.94529 X 0.99964 -0.00066 -0.02686 Y 0.00066 1.00000 -0.00005 Z 0.02686 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39919 3.86612 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.53 391.85 510.88 585.40 (Kelvin) 672.66 852.37 952.48 1025.76 1146.40 1241.90 1292.04 1329.74 1333.84 1373.58 1400.71 1490.02 1507.60 1571.57 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.54 2310.47 2315.93 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 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 0.128978D-45 -45.889485 -105.664445 Total V=0 0.356908D+14 13.552557 31.205915 Vib (Bot) 0.328588D-58 -58.483348 -134.662885 Vib (Bot) 1 0.139927D+01 0.145902 0.335951 Vib (Bot) 2 0.994111D+00 -0.002565 -0.005906 Vib (Bot) 3 0.708762D+00 -0.149499 -0.344235 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658005 Vib (Bot) 5 0.435843D+00 -0.360669 -0.830472 Vib (Bot) 6 0.361536D+00 -0.441848 -1.017394 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370379 Vib (V=0) 0.909273D+01 0.958694 2.207475 Vib (V=0) 1 0.198592D+01 0.297962 0.686082 Vib (V=0) 2 0.161277D+01 0.207572 0.477953 Vib (V=0) 3 0.136738D+01 0.135888 0.312895 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111702D+01 0.048059 0.110660 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002501 -0.000046086 -0.000010566 2 1 -0.000001415 0.000001237 -0.000003778 3 1 -0.000009557 -0.000000319 -0.000000476 4 6 -0.000004925 0.000037229 -0.000006171 5 1 -0.000007195 -0.000003265 0.000000428 6 1 -0.000013877 0.000002413 -0.000006013 7 6 0.000023860 0.000013780 -0.000007983 8 1 0.000017150 -0.000003861 0.000013620 9 1 -0.000000664 0.000001573 -0.000006024 10 6 -0.000022034 -0.000035936 0.000014286 11 1 0.000000352 -0.000001161 0.000000682 12 6 -0.000025940 0.000047145 0.000020926 13 1 0.000003239 0.000001879 0.000003361 14 6 0.000039399 -0.000014106 -0.000013416 15 1 0.000003816 0.000000909 0.000001913 16 1 0.000000293 -0.000001432 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047145 RMS 0.000016297 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042165 RMS 0.000008804 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10192 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04798 0.05106 0.06052 Eigenvalues --- 0.06091 0.06242 0.07165 0.08994 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40490 0.56156 Eigenvalues --- 0.56698 0.64384 Eigenvalue 1 is -1.02D-01 should be greater than 0.000000 Eigenvector: R4 R7 R3 R12 D5 1 0.59269 0.59256 -0.16020 0.15732 -0.15627 D1 D39 D31 R14 R10 1 0.15617 -0.13979 0.13976 -0.13640 -0.13635 Angle between quadratic step and forces= 67.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031223 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R2 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R3 2.61117 -0.00003 0.00000 -0.00015 -0.00015 2.61103 R4 3.99599 0.00002 0.00000 0.00070 0.00070 3.99670 R5 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R6 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R7 3.99661 0.00002 0.00000 0.00008 0.00008 3.99670 R8 2.05139 0.00001 0.00000 0.00001 0.00001 2.05140 R9 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.60738 -0.00003 0.00000 -0.00010 -0.00010 2.60728 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66658 0.00002 0.00000 0.00014 0.00014 2.66672 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.60744 -0.00004 0.00000 -0.00017 -0.00017 2.60728 R15 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99332 0.00000 0.00000 -0.00009 -0.00009 1.99323 A2 2.11010 0.00000 0.00000 0.00006 0.00006 2.11016 A3 1.56415 0.00000 0.00000 -0.00020 -0.00020 1.56396 A4 2.10572 0.00000 0.00000 0.00005 0.00005 2.10576 A5 1.57190 0.00000 0.00000 0.00013 0.00013 1.57203 A6 1.91789 0.00001 0.00000 0.00000 0.00000 1.91789 A7 2.10572 0.00000 0.00000 0.00004 0.00004 2.10576 A8 2.11021 0.00000 0.00000 -0.00005 -0.00005 2.11016 A9 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A10 1.99335 0.00000 0.00000 -0.00012 -0.00012 1.99323 A11 1.57205 0.00000 0.00000 -0.00002 -0.00002 1.57203 A12 1.56363 0.00001 0.00000 0.00032 0.00032 1.56396 A13 1.52487 0.00002 0.00000 0.00043 0.00043 1.52531 A14 1.78156 0.00000 0.00000 -0.00024 -0.00024 1.78133 A15 1.74393 -0.00001 0.00000 0.00006 0.00006 1.74399 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A17 2.12527 0.00000 0.00000 -0.00004 -0.00004 2.12523 A18 2.11120 0.00000 0.00000 -0.00005 -0.00005 2.11115 A19 2.09686 0.00000 0.00000 0.00001 0.00001 2.09687 A20 2.10683 0.00000 0.00000 0.00004 0.00004 2.10687 A21 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06542 A22 2.06545 0.00000 0.00000 -0.00003 -0.00003 2.06542 A23 2.10686 0.00000 0.00000 0.00001 0.00001 2.10687 A24 2.09684 0.00000 0.00000 0.00003 0.00003 2.09687 A25 1.74416 0.00000 0.00000 -0.00017 -0.00017 1.74399 A26 1.52535 0.00000 0.00000 -0.00004 -0.00004 1.52530 A27 1.78129 0.00000 0.00000 0.00004 0.00004 1.78133 A28 2.12517 0.00000 0.00000 0.00005 0.00005 2.12523 A29 2.11112 0.00000 0.00000 0.00003 0.00003 2.11115 A30 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97861 D1 2.71472 -0.00001 0.00000 -0.00031 -0.00031 2.71440 D2 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D3 -1.78005 0.00000 0.00000 -0.00032 -0.00032 -1.78037 D4 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D5 -2.71443 0.00001 0.00000 0.00003 0.00003 -2.71440 D6 1.78876 0.00000 0.00000 -0.00036 -0.00036 1.78841 D7 -1.78787 0.00000 0.00000 -0.00053 -0.00053 -1.78841 D8 1.78053 0.00001 0.00000 -0.00016 -0.00016 1.78038 D9 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D10 3.05402 0.00000 0.00000 0.00043 0.00043 3.05445 D11 0.92814 0.00000 0.00000 0.00039 0.00039 0.92853 D12 -1.05011 0.00000 0.00000 0.00041 0.00041 -1.04970 D13 -1.23585 0.00000 0.00000 0.00034 0.00034 -1.23550 D14 2.92146 0.00000 0.00000 0.00031 0.00031 2.92177 D15 0.94321 0.00000 0.00000 0.00033 0.00033 0.94354 D16 0.90836 0.00001 0.00000 0.00045 0.00045 0.90881 D17 -1.21752 0.00000 0.00000 0.00041 0.00041 -1.21711 D18 3.08742 0.00000 0.00000 0.00043 0.00043 3.08785 D19 1.21664 0.00000 0.00000 0.00047 0.00047 1.21710 D20 -3.08840 0.00000 0.00000 0.00055 0.00055 -3.08785 D21 -0.90924 0.00000 0.00000 0.00043 0.00043 -0.90881 D22 -2.92227 0.00000 0.00000 0.00050 0.00050 -2.92177 D23 -0.94413 0.00000 0.00000 0.00059 0.00059 -0.94354 D24 1.23504 0.00000 0.00000 0.00047 0.00047 1.23550 D25 -0.92892 0.00000 0.00000 0.00038 0.00038 -0.92853 D26 1.04923 0.00000 0.00000 0.00047 0.00047 1.04970 D27 -3.05480 0.00000 0.00000 0.00035 0.00035 -3.05445 D28 -1.91891 0.00001 0.00000 0.00020 0.00020 -1.91871 D29 1.04052 0.00001 0.00000 0.00019 0.00019 1.04070 D30 2.73997 -0.00001 0.00000 -0.00035 -0.00035 2.73962 D31 -0.58379 -0.00001 0.00000 -0.00036 -0.00036 -0.58415 D32 0.01225 0.00000 0.00000 -0.00008 -0.00008 0.01217 D33 2.97167 0.00000 0.00000 -0.00009 -0.00009 2.97158 D34 -2.96235 0.00000 0.00000 -0.00028 -0.00028 -2.96263 D35 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D36 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D37 2.96286 0.00000 0.00000 -0.00024 -0.00024 2.96263 D38 -1.04082 0.00000 0.00000 0.00012 0.00012 -1.04070 D39 0.58417 0.00000 0.00000 -0.00002 -0.00002 0.58415 D40 -2.97176 0.00000 0.00000 0.00018 0.00018 -2.97158 D41 1.91855 0.00000 0.00000 0.00016 0.00016 1.91871 D42 -2.73964 0.00000 0.00000 0.00002 0.00002 -2.73962 D43 -0.01239 0.00000 0.00000 0.00022 0.00022 -0.01217 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-5.384550D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1149 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R12 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3798 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.8999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6194 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6487 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8871 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6489 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9063 -DE/DX = 0.0 ! ! A9 A(1,4,7) 109.8872 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2106 -DE/DX = 0.0 ! ! A11 A(5,4,7) 90.072 -DE/DX = 0.0 ! ! A12 A(6,4,7) 89.5896 -DE/DX = 0.0 ! ! A13 A(4,7,8) 87.3687 -DE/DX = 0.0 ! ! A14 A(4,7,9) 102.0761 -DE/DX = 0.0 ! ! A15 A(4,7,10) 99.9199 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.3661 -DE/DX = 0.0 ! ! A17 A(8,7,10) 121.769 -DE/DX = 0.0 ! ! A18 A(9,7,10) 120.9629 -DE/DX = 0.0 ! ! A19 A(7,10,11) 120.1413 -DE/DX = 0.0 ! ! A20 A(7,10,12) 120.7123 -DE/DX = 0.0 ! ! A21 A(11,10,12) 118.3424 -DE/DX = 0.0 ! ! A22 A(10,12,13) 118.3414 -DE/DX = 0.0 ! ! A23 A(10,12,14) 120.7142 -DE/DX = 0.0 ! ! A24 A(13,12,14) 120.14 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.9328 -DE/DX = 0.0 ! ! A26 A(1,14,15) 87.3959 -DE/DX = 0.0 ! ! A27 A(1,14,16) 102.0603 -DE/DX = 0.0 ! ! A28 A(12,14,15) 121.7635 -DE/DX = 0.0 ! ! A29 A(12,14,16) 120.9581 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5418 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0036 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -101.9896 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.02 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -155.5254 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 102.4886 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -102.4376 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.017 -DE/DX = 0.0 ! ! D9 D(14,1,4,7) 0.031 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 174.9823 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 53.1784 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -60.167 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -70.8088 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.3874 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 54.042 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) 52.0453 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -69.7585 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 176.8961 -DE/DX = 0.0 ! ! D19 D(1,4,7,8) 69.7082 -DE/DX = 0.0 ! ! D20 D(1,4,7,9) -176.9525 -DE/DX = 0.0 ! ! D21 D(1,4,7,10) -52.0957 -DE/DX = 0.0 ! ! D22 D(5,4,7,8) -167.4337 -DE/DX = 0.0 ! ! D23 D(5,4,7,9) -54.0944 -DE/DX = 0.0 ! ! D24 D(5,4,7,10) 70.7624 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -53.223 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) 60.1163 -DE/DX = 0.0 ! ! D27 D(6,4,7,10) -175.0269 -DE/DX = 0.0 ! ! D28 D(4,7,10,11) -109.9453 -DE/DX = 0.0 ! ! D29 D(4,7,10,12) 59.6171 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 156.9888 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -33.4488 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) 0.7016 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 170.264 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -169.7302 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) 0.0132 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) 0.0161 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 169.7595 -DE/DX = 0.0 ! ! D38 D(10,12,14,1) -59.6348 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 33.4706 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -170.2693 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 109.9248 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -156.9699 -DE/DX = 0.0 ! ! 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IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 22:43:23 2018.