Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\product optimised min imum PM6.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08794 1.40864 0.32669 H 0.17484 1.39584 1.43446 H 0.09954 2.47463 0.03155 C 1.25754 0.67094 -0.25688 H 2.06663 1.26973 -0.65969 C 1.25973 -0.6669 -0.25681 H 2.07077 -1.26308 -0.65955 C 0.09249 -1.40832 0.32675 H 0.17911 -1.39498 1.43453 H 0.1076 -2.47432 0.03184 C -1.24641 -0.77248 -0.09267 H -2.04723 -1.14697 0.57134 H -1.50235 -1.12881 -1.10975 C -1.24901 0.76842 -0.09227 H -1.5068 1.12439 -1.10901 H -2.0507 1.13985 0.57242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1062 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5404 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3378 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5009 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1112 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1061 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5404 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5409 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0375 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.7232 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5243 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.2073 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.6977 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.4887 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.0357 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.522 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.4423 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.443 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.5201 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.0369 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.7261 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.2085 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.4812 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0383 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.526 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.699 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.04 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.5458 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.4671 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9696 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.7136 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.756 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.4701 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5466 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 109.0378 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.755 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.7132 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9691 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -101.7973 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 78.1044 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 14.588 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -165.5103 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 137.3606 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -42.7377 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -79.9412 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 158.3712 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 43.3628 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 164.0642 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 42.3766 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -72.6318 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 40.4314 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -81.2563 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 163.7354 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.8949 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0046 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.8997 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -78.095 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 165.5163 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 42.7464 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 101.8109 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -14.5779 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -137.3478 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -163.7844 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 81.2059 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -40.4804 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -43.412 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -158.4216 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 79.8921 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 72.5853 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -42.4244 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -164.1106 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0336 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 121.6071 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -122.9063 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 122.9746 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.4519 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0347 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -121.5374 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.036 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.5226 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087944 1.408639 0.326687 2 1 0 0.174840 1.395835 1.434459 3 1 0 0.099543 2.474625 0.031547 4 6 0 1.257542 0.670942 -0.256882 5 1 0 2.066631 1.269728 -0.659687 6 6 0 1.259732 -0.666895 -0.256813 7 1 0 2.070770 -1.263080 -0.659550 8 6 0 0.092485 -1.408315 0.326749 9 1 0 0.179110 -1.394982 1.434531 10 1 0 0.107604 -2.474318 0.031836 11 6 0 -1.246406 -0.772481 -0.092669 12 1 0 -2.047234 -1.146965 0.571340 13 1 0 -1.502346 -1.128808 -1.109749 14 6 0 -1.249011 0.768423 -0.092269 15 1 0 -1.506795 1.124391 -1.109006 16 1 0 -2.050702 1.139847 0.572422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111249 0.000000 3 H 1.106150 1.771333 0.000000 4 C 1.500903 2.135029 2.162736 0.000000 5 H 2.215272 2.824929 2.408115 1.084169 0.000000 6 C 2.453854 2.879626 3.361300 1.337839 2.136329 7 H 3.470208 3.879337 4.281797 2.136334 2.532811 8 C 2.816958 3.016133 3.894152 2.453832 3.470191 9 H 3.015944 2.790820 4.116862 2.879572 3.879325 10 H 3.894185 4.117032 4.948950 3.361306 4.281807 11 C 2.591068 3.008929 3.517201 2.894856 3.932981 12 H 3.339154 3.485458 4.244519 3.861642 4.927445 13 H 3.321296 3.957243 4.105281 3.403449 4.323555 14 C 1.540406 2.179884 2.178314 2.513843 3.400993 15 H 2.164533 3.061175 2.388371 2.928018 3.604495 16 H 2.169433 2.400349 2.587998 3.442687 4.299697 6 7 8 9 10 6 C 0.000000 7 H 1.084166 0.000000 8 C 1.500904 2.215286 0.000000 9 H 2.135064 2.825058 1.111244 0.000000 10 H 2.162752 2.408139 1.106149 1.771336 0.000000 11 C 2.513726 3.400838 1.540398 2.179895 2.178324 12 H 3.442721 4.299596 2.169453 2.400670 2.587713 13 H 2.927446 3.603868 2.164518 3.061291 2.388630 14 C 2.894996 3.933161 2.591018 3.008483 3.517268 15 H 3.404205 4.324465 3.321700 3.957158 4.105912 16 H 3.861466 4.927306 3.338673 3.484344 4.244138 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107667 1.767284 0.000000 14 C 1.540906 2.178589 2.167701 0.000000 15 H 2.167687 2.876577 2.253204 1.107664 0.000000 16 H 2.178586 2.286815 2.877010 1.105657 1.767279 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 -1.408441 0.095086 0.327983 2 1 0 -1.395529 0.106520 1.439098 3 1 0 -2.474374 0.129141 0.034390 4 6 0 -0.668023 1.299925 -0.174862 5 1 0 -1.264924 2.135870 -0.521745 6 6 0 0.669815 1.299045 -0.174743 7 1 0 1.267887 2.134196 -0.521514 8 6 0 1.408516 0.093169 0.328146 9 1 0 1.395290 0.104391 1.439254 10 1 0 2.474575 0.125843 0.034862 11 6 0 0.769655 -1.212689 -0.181185 12 1 0 1.142252 -2.057618 0.426877 13 1 0 1.125480 -1.399780 -1.213325 14 6 0 -0.771251 -1.211791 -0.180850 15 1 0 -1.127724 -1.399115 -1.212720 16 1 0 -1.144562 -2.055920 0.427889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174450 4.6014149 2.5922117 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5310337393 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) = -0.175957053875E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=9.61D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.88D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.24D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.05D-07 Max=3.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.19D-07 Max=7.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.56D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.10D-09 Max=9.49D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156313 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865391 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871624 0.000000 0.000000 0.000000 14 C 0.000000 4.243540 0.000000 0.000000 15 H 0.000000 0.000000 0.871632 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 H 0.134607 6 C -0.156313 7 H 0.134609 8 C -0.254887 9 H 0.140914 10 H 0.128596 11 C -0.243536 12 H 0.122245 13 H 0.128376 14 C -0.243540 15 H 0.128368 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014619 4 C -0.021697 6 C -0.021705 8 C 0.014623 11 C 0.007085 14 C 0.007074 APT charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 H 0.134607 6 C -0.156313 7 H 0.134609 8 C -0.254887 9 H 0.140914 10 H 0.128596 11 C -0.243536 12 H 0.122245 13 H 0.128376 14 C -0.243540 15 H 0.128368 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014619 4 C -0.021697 6 C -0.021705 8 C 0.014623 11 C 0.007085 14 C 0.007074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465310337393D+02 E-N=-2.511311545380D+02 KE=-2.116453408100D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.015 -0.010 25.516 0.000 -2.241 20.717 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016145 0.000211662 -0.000190308 2 1 -0.000016022 0.000075312 -0.000234145 3 1 -0.000001495 -0.000219455 -0.000015314 4 6 0.000011411 0.000092134 0.000175948 5 1 -0.000054989 -0.000036456 0.000072279 6 6 0.000011197 -0.000092077 0.000175879 7 1 -0.000054988 0.000036281 0.000072257 8 6 0.000016793 -0.000211964 -0.000190849 9 1 -0.000015681 -0.000075412 -0.000233747 10 1 -0.000002168 0.000219723 -0.000015219 11 6 0.000001355 -0.000068572 0.000115822 12 1 0.000052065 0.000013548 -0.000005031 13 1 -0.000008416 0.000016765 0.000080842 14 6 0.000000888 0.000068722 0.000116324 15 1 -0.000008426 -0.000016758 0.000080465 16 1 0.000052331 -0.000013455 -0.000005202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234145 RMS 0.000105609 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235533 RMS 0.000076916 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00000 0.00290 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03095 0.03285 0.03355 Eigenvalues --- 0.03451 0.03818 0.04464 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10051 0.10367 0.10433 0.14251 0.15548 Eigenvalues --- 0.16640 0.24278 0.24740 0.25317 0.25328 Eigenvalues --- 0.25386 0.25404 0.26113 0.27110 0.27485 Eigenvalues --- 0.27911 0.33153 0.34431 0.35856 0.37303 Eigenvalues --- 0.43441 0.71340 RFO step: Lambda=-3.92243166D-05 EMin= 2.54849628D-06 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01385221 RMS(Int)= 0.00009425 Iteration 2 RMS(Cart)= 0.00011950 RMS(Int)= 0.00002427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09996 -0.00024 0.00000 -0.00064 -0.00064 2.09932 R2 2.09032 -0.00021 0.00000 -0.00015 -0.00015 2.09017 R3 2.83630 -0.00012 0.00000 -0.00109 -0.00109 2.83521 R4 2.91094 -0.00007 0.00000 -0.00079 -0.00079 2.91015 R5 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04912 R6 2.52815 0.00008 0.00000 -0.00041 -0.00041 2.52774 R7 2.04878 -0.00009 0.00000 0.00034 0.00034 2.04911 R8 2.83630 -0.00012 0.00000 -0.00108 -0.00108 2.83522 R9 2.09995 -0.00024 0.00000 -0.00065 -0.00065 2.09929 R10 2.09032 -0.00021 0.00000 -0.00016 -0.00016 2.09016 R11 2.91093 -0.00007 0.00000 -0.00082 -0.00082 2.91011 R12 2.08938 -0.00005 0.00000 0.00020 0.00020 2.08958 R13 2.09319 -0.00008 0.00000 -0.00003 -0.00003 2.09316 R14 2.91189 0.00008 0.00000 -0.00037 -0.00037 2.91152 R15 2.09318 -0.00008 0.00000 -0.00003 -0.00003 2.09315 R16 2.08939 -0.00005 0.00000 0.00020 0.00020 2.08959 A1 1.85070 0.00001 0.00000 -0.00038 -0.00039 1.85031 A2 1.89758 -0.00006 0.00000 -0.00127 -0.00125 1.89632 A3 1.91156 -0.00006 0.00000 -0.00012 -0.00011 1.91145 A4 1.94093 0.00001 0.00000 -0.00211 -0.00209 1.93885 A5 1.91459 0.00002 0.00000 -0.00177 -0.00174 1.91285 A6 1.94584 0.00007 0.00000 0.00537 0.00529 1.95114 A7 2.04266 -0.00003 0.00000 -0.00246 -0.00242 2.04023 A8 2.08605 0.00003 0.00000 0.00467 0.00459 2.09065 A9 2.15447 0.00000 0.00000 -0.00221 -0.00218 2.15230 A10 2.15449 0.00000 0.00000 -0.00219 -0.00215 2.15233 A11 2.08602 0.00003 0.00000 0.00461 0.00453 2.09055 A12 2.04268 -0.00003 0.00000 -0.00242 -0.00238 2.04030 A13 1.89763 -0.00006 0.00000 -0.00116 -0.00115 1.89648 A14 1.94096 0.00001 0.00000 -0.00207 -0.00204 1.93892 A15 1.94571 0.00007 0.00000 0.00509 0.00503 1.95074 A16 1.85072 0.00001 0.00000 -0.00035 -0.00036 1.85035 A17 1.91159 -0.00006 0.00000 -0.00006 -0.00005 1.91154 A18 1.91461 0.00002 0.00000 -0.00172 -0.00169 1.91292 A19 1.90311 -0.00003 0.00000 -0.00121 -0.00119 1.90191 A20 1.89448 0.00002 0.00000 -0.00046 -0.00044 1.89404 A21 1.99783 0.00002 0.00000 0.00419 0.00411 2.00194 A22 1.84952 0.00000 0.00000 -0.00056 -0.00058 1.84894 A23 1.91486 0.00006 0.00000 -0.00113 -0.00110 1.91376 A24 1.89815 -0.00007 0.00000 -0.00116 -0.00114 1.89701 A25 1.99788 0.00002 0.00000 0.00429 0.00421 2.00209 A26 1.89450 0.00002 0.00000 -0.00043 -0.00041 1.89408 A27 1.90307 -0.00003 0.00000 -0.00129 -0.00127 1.90180 A28 1.89813 -0.00007 0.00000 -0.00119 -0.00118 1.89696 A29 1.91486 0.00006 0.00000 -0.00114 -0.00111 1.91375 A30 1.84951 0.00000 0.00000 -0.00058 -0.00059 1.84892 D1 -1.77670 0.00003 0.00000 0.02390 0.02389 -1.75281 D2 1.36318 0.00009 0.00000 0.02170 0.02170 1.38488 D3 0.25461 0.00001 0.00000 0.02147 0.02148 0.27609 D4 -2.88870 0.00007 0.00000 0.01927 0.01929 -2.86941 D5 2.39739 0.00010 0.00000 0.02151 0.02152 2.41891 D6 -0.74591 0.00015 0.00000 0.01931 0.01933 -0.72658 D7 -1.39524 -0.00008 0.00000 -0.02094 -0.02094 -1.41618 D8 2.76410 -0.00002 0.00000 -0.02198 -0.02197 2.74213 D9 0.75682 -0.00001 0.00000 -0.02037 -0.02037 0.73645 D10 2.86346 -0.00007 0.00000 -0.01941 -0.01942 2.84404 D11 0.73961 -0.00001 0.00000 -0.02045 -0.02045 0.71916 D12 -1.26766 0.00000 0.00000 -0.01884 -0.01885 -1.28652 D13 0.70566 -0.00015 0.00000 -0.01916 -0.01918 0.68648 D14 -1.41819 -0.00008 0.00000 -0.02020 -0.02020 -1.43839 D15 2.85772 -0.00008 0.00000 -0.01860 -0.01861 2.83911 D16 -3.13976 -0.00006 0.00000 0.00235 0.00234 -3.13741 D17 0.00008 0.00000 0.00000 0.00016 0.00016 0.00025 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 3.13984 0.00006 0.00000 -0.00218 -0.00217 3.13767 D20 -1.36301 -0.00009 0.00000 -0.02134 -0.02134 -1.38436 D21 2.88880 -0.00007 0.00000 -0.01904 -0.01905 2.86975 D22 0.74607 -0.00015 0.00000 -0.01898 -0.01900 0.72706 D23 1.77693 -0.00003 0.00000 -0.02340 -0.02339 1.75355 D24 -0.25443 -0.00001 0.00000 -0.02109 -0.02110 -0.27553 D25 -2.39717 -0.00010 0.00000 -0.02103 -0.02104 -2.41821 D26 -2.85858 0.00008 0.00000 0.01679 0.01681 -2.84177 D27 1.41731 0.00008 0.00000 0.01835 0.01836 1.43567 D28 -0.70652 0.00015 0.00000 0.01736 0.01738 -0.68914 D29 -0.75768 0.00001 0.00000 0.01857 0.01857 -0.73912 D30 -2.76498 0.00002 0.00000 0.02013 0.02012 -2.74486 D31 1.39438 0.00008 0.00000 0.01913 0.01913 1.41351 D32 1.26685 0.00000 0.00000 0.01713 0.01714 1.28399 D33 -0.74044 0.00001 0.00000 0.01869 0.01869 -0.72176 D34 -2.86427 0.00007 0.00000 0.01770 0.01771 -2.84656 D35 0.00059 0.00000 0.00000 0.00124 0.00124 0.00183 D36 2.12244 -0.00002 0.00000 0.00270 0.00269 2.12514 D37 -2.14512 -0.00002 0.00000 0.00072 0.00072 -2.14440 D38 2.14631 0.00002 0.00000 0.00179 0.00179 2.14810 D39 -2.01502 0.00000 0.00000 0.00325 0.00324 -2.01178 D40 0.00061 0.00000 0.00000 0.00127 0.00127 0.00188 D41 -2.12123 0.00002 0.00000 -0.00015 -0.00014 -2.12136 D42 0.00063 0.00000 0.00000 0.00132 0.00132 0.00195 D43 2.01625 0.00000 0.00000 -0.00066 -0.00065 2.01560 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.053061 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-1.985349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087280 1.414222 0.318103 2 1 0 0.174275 1.422256 1.425573 3 1 0 0.097977 2.474544 0.003468 4 6 0 1.260108 0.670729 -0.249940 5 1 0 2.076063 1.267589 -0.642099 6 6 0 1.262310 -0.666892 -0.249617 7 1 0 2.080208 -1.261280 -0.641467 8 6 0 0.091726 -1.413843 0.318532 9 1 0 0.178041 -1.420638 1.426051 10 1 0 0.106022 -2.474377 0.004784 11 6 0 -1.247554 -0.772403 -0.089356 12 1 0 -2.043941 -1.146173 0.580543 13 1 0 -1.512797 -1.127109 -1.104601 14 6 0 -1.250341 0.768303 -0.088246 15 1 0 -1.518847 1.123448 -1.102474 16 1 0 -2.046823 1.138211 0.583692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110910 0.000000 3 H 1.106070 1.770738 0.000000 4 C 1.500326 2.133347 2.160674 0.000000 5 H 2.213311 2.813537 2.405478 1.084350 0.000000 6 C 2.456428 2.890436 3.359813 1.337623 2.135054 7 H 3.471433 3.886721 4.278032 2.135068 2.528872 8 C 2.828069 3.045622 3.901135 2.456362 3.471381 9 H 3.045032 2.842897 4.147601 2.890264 3.886682 10 H 3.901247 4.148138 4.948928 3.359835 4.278065 11 C 2.594058 3.022108 3.515926 2.897721 3.938722 12 H 3.341647 3.497340 4.246224 3.861033 4.929051 13 H 3.323056 3.968281 4.098087 3.413454 4.339172 14 C 1.539988 2.179182 2.176609 2.517542 3.408959 15 H 2.163847 3.057281 2.379640 2.941829 3.627134 16 H 2.168206 2.392221 2.592800 3.442277 4.303196 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 C 1.500331 2.213354 0.000000 9 H 2.133456 2.813941 1.110898 0.000000 10 H 2.160723 2.405547 1.106063 1.770750 0.000000 11 C 2.517188 3.408494 1.539965 2.179218 2.176637 12 H 3.442408 4.302925 2.168265 2.393203 2.591904 13 H 2.940071 3.625215 2.163798 3.057662 2.380429 14 C 2.898144 3.939266 2.593911 3.020734 3.516156 15 H 3.415774 4.341964 3.324312 3.968027 4.100069 16 H 3.860461 4.928585 3.340162 3.493894 4.245076 11 12 13 14 15 11 C 0.000000 12 H 1.105758 0.000000 13 H 1.107652 1.766971 0.000000 14 C 1.540709 2.177682 2.166668 0.000000 15 H 2.166624 2.873925 2.250566 1.107646 0.000000 16 H 2.177675 2.284388 2.875272 1.105765 1.766955 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 -1.413929 0.097141 0.318711 2 1 0 -1.421829 0.110618 1.429511 3 1 0 -2.474160 0.132342 0.005558 4 6 0 -0.666276 1.302423 -0.170461 5 1 0 -1.260237 2.144633 -0.507667 6 6 0 0.671344 1.299945 -0.170098 7 1 0 1.268631 2.139928 -0.506961 8 6 0 1.414134 0.091709 0.319211 9 1 0 1.421061 0.104453 1.430014 10 1 0 2.474759 0.123064 0.007015 11 6 0 0.768104 -1.215375 -0.176438 12 1 0 1.139000 -2.055679 0.439211 13 1 0 1.122040 -1.414023 -1.207050 14 6 0 -0.772603 -1.212868 -0.175395 15 1 0 -1.128525 -1.412370 -1.205152 16 1 0 -1.145380 -2.050815 0.442342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100280 4.6009846 2.5812933 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4726756844 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\jfa14\Desktop\comp TS\Exercise\1\product optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 0.000003 0.000601 Ang= 0.09 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) = -0.178017316384E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9999 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 -0.000000835 0.000020378 -0.000017941 2 1 -0.000001011 0.000007512 0.000000981 3 1 0.000001033 -0.000001753 -0.000003907 4 6 0.000010590 0.000002580 0.000008889 5 1 -0.000001513 -0.000000302 0.000001744 6 6 0.000009885 -0.000003201 0.000008194 7 1 -0.000001549 0.000000270 0.000001706 8 6 -0.000001264 -0.000019064 -0.000017230 9 1 -0.000001031 -0.000007287 0.000000979 10 1 0.000000896 0.000001720 -0.000003687 11 6 -0.000007782 -0.000001381 0.000006595 12 1 0.000001120 0.000002728 0.000000996 13 1 -0.000000289 -0.000001055 0.000001362 14 6 -0.000008685 0.000000736 0.000008635 15 1 -0.000000785 0.000001017 0.000001447 16 1 0.000001221 -0.000002897 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020378 RMS 0.000006798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016034 RMS 0.000004755 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.06D-05 DEPred=-1.99D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.0454D-01 3.3066D-01 Trust test= 1.04D+00 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 0 Eigenvalues --- 0.00000 0.00275 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03093 0.03280 0.03355 Eigenvalues --- 0.03451 0.03818 0.04448 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10050 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16640 0.24278 0.24739 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26119 0.27110 0.27491 Eigenvalues --- 0.27911 0.33153 0.34430 0.35857 0.37302 Eigenvalues --- 0.43482 0.71336 Eigenvalue 1 is 2.55D-06 Eigenvector: D42 D39 D43 D36 D41 1 0.24270 0.23846 0.23843 0.23488 0.23485 D40 D37 D38 D35 D8 1 0.23420 0.23062 0.23062 0.22704 -0.17054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.44194165D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07403 -0.07403 Iteration 1 RMS(Cart)= 0.00129468 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09932 0.00000 -0.00005 0.00007 0.00002 2.09934 R2 2.09017 0.00000 -0.00001 0.00005 0.00004 2.09021 R3 2.83521 0.00001 -0.00008 0.00003 -0.00005 2.83516 R4 2.91015 0.00001 -0.00006 0.00005 -0.00001 2.91015 R5 2.04912 0.00000 0.00003 0.00002 0.00005 2.04917 R6 2.52774 0.00002 -0.00003 0.00001 -0.00003 2.52772 R7 2.04911 0.00000 0.00002 0.00001 0.00003 2.04915 R8 2.83522 0.00001 -0.00008 0.00004 -0.00004 2.83517 R9 2.09929 0.00000 -0.00005 0.00005 0.00000 2.09929 R10 2.09016 0.00000 -0.00001 0.00004 0.00003 2.09019 R11 2.91011 0.00001 -0.00006 0.00001 -0.00005 2.91006 R12 2.08958 0.00000 0.00001 0.00000 0.00001 2.08959 R13 2.09316 0.00000 0.00000 0.00002 0.00002 2.09318 R14 2.91152 0.00001 -0.00003 0.00001 -0.00002 2.91150 R15 2.09315 0.00000 0.00000 0.00001 0.00001 2.09316 R16 2.08959 0.00000 0.00002 0.00001 0.00003 2.08962 A1 1.85031 0.00000 -0.00003 -0.00003 -0.00006 1.85025 A2 1.89632 0.00000 -0.00009 -0.00004 -0.00013 1.89619 A3 1.91145 0.00000 -0.00001 -0.00003 -0.00004 1.91140 A4 1.93885 0.00000 -0.00015 -0.00004 -0.00019 1.93866 A5 1.91285 0.00000 -0.00013 -0.00002 -0.00014 1.91271 A6 1.95114 0.00000 0.00039 0.00016 0.00054 1.95168 A7 2.04023 0.00000 -0.00018 -0.00005 -0.00022 2.04001 A8 2.09065 0.00000 0.00034 0.00007 0.00041 2.09105 A9 2.15230 0.00000 -0.00016 -0.00003 -0.00018 2.15211 A10 2.15233 0.00000 -0.00016 0.00001 -0.00015 2.15218 A11 2.09055 0.00000 0.00034 -0.00002 0.00031 2.09086 A12 2.04030 0.00000 -0.00018 0.00001 -0.00016 2.04014 A13 1.89648 0.00000 -0.00009 0.00010 0.00002 1.89650 A14 1.93892 0.00000 -0.00015 0.00003 -0.00012 1.93879 A15 1.95074 0.00000 0.00037 -0.00021 0.00015 1.95089 A16 1.85035 0.00000 -0.00003 0.00000 -0.00003 1.85033 A17 1.91154 0.00000 0.00000 0.00005 0.00004 1.91158 A18 1.91292 0.00000 -0.00012 0.00005 -0.00008 1.91285 A19 1.90191 0.00000 -0.00009 0.00006 -0.00002 1.90189 A20 1.89404 0.00000 -0.00003 -0.00004 -0.00008 1.89396 A21 2.00194 0.00000 0.00030 -0.00005 0.00025 2.00219 A22 1.84894 0.00000 -0.00004 0.00003 -0.00002 1.84893 A23 1.91376 0.00000 -0.00008 -0.00003 -0.00011 1.91366 A24 1.89701 0.00000 -0.00008 0.00003 -0.00005 1.89696 A25 2.00209 0.00000 0.00031 0.00010 0.00040 2.00250 A26 1.89408 0.00000 -0.00003 -0.00001 -0.00004 1.89405 A27 1.90180 0.00000 -0.00009 -0.00004 -0.00013 1.90167 A28 1.89696 -0.00001 -0.00009 -0.00002 -0.00011 1.89685 A29 1.91375 0.00000 -0.00008 -0.00004 -0.00012 1.91363 A30 1.84892 0.00000 -0.00004 0.00000 -0.00004 1.84888 D1 -1.75281 0.00000 0.00177 0.00034 0.00211 -1.75070 D2 1.38488 0.00001 0.00161 0.00030 0.00190 1.38678 D3 0.27609 0.00000 0.00159 0.00025 0.00184 0.27793 D4 -2.86941 0.00001 0.00143 0.00021 0.00164 -2.86777 D5 2.41891 0.00001 0.00159 0.00031 0.00190 2.42082 D6 -0.72658 0.00001 0.00143 0.00027 0.00170 -0.72488 D7 -1.41618 -0.00001 -0.00155 -0.00130 -0.00285 -1.41903 D8 2.74213 0.00000 -0.00163 -0.00133 -0.00296 2.73917 D9 0.73645 0.00000 -0.00151 -0.00131 -0.00282 0.73363 D10 2.84404 -0.00001 -0.00144 -0.00123 -0.00267 2.84137 D11 0.71916 0.00000 -0.00151 -0.00126 -0.00278 0.71639 D12 -1.28652 0.00000 -0.00140 -0.00124 -0.00264 -1.28915 D13 0.68648 -0.00001 -0.00142 -0.00127 -0.00270 0.68379 D14 -1.43839 -0.00001 -0.00150 -0.00131 -0.00280 -1.44120 D15 2.83911 -0.00001 -0.00138 -0.00129 -0.00267 2.83644 D16 -3.13741 -0.00001 0.00017 0.00006 0.00023 -3.13719 D17 0.00025 0.00000 0.00001 0.00022 0.00024 0.00048 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.13767 0.00001 -0.00016 0.00018 0.00002 3.13769 D20 -1.38436 -0.00001 -0.00158 0.00019 -0.00139 -1.38575 D21 2.86975 -0.00001 -0.00141 0.00011 -0.00130 2.86845 D22 0.72706 -0.00001 -0.00141 0.00018 -0.00122 0.72584 D23 1.75355 0.00000 -0.00173 0.00035 -0.00138 1.75217 D24 -0.27553 0.00000 -0.00156 0.00027 -0.00129 -0.27682 D25 -2.41821 -0.00001 -0.00156 0.00034 -0.00122 -2.41943 D26 -2.84177 0.00001 0.00124 -0.00117 0.00007 -2.84169 D27 1.43567 0.00001 0.00136 -0.00121 0.00015 1.43581 D28 -0.68914 0.00001 0.00129 -0.00119 0.00010 -0.68904 D29 -0.73912 0.00000 0.00137 -0.00115 0.00023 -0.73889 D30 -2.74486 0.00000 0.00149 -0.00119 0.00030 -2.74456 D31 1.41351 0.00001 0.00142 -0.00117 0.00025 1.41376 D32 1.28399 0.00000 0.00127 -0.00109 0.00018 1.28417 D33 -0.72176 0.00000 0.00138 -0.00113 0.00025 -0.72150 D34 -2.84656 0.00001 0.00131 -0.00111 0.00020 -2.84636 D35 0.00183 0.00000 0.00009 0.00169 0.00178 0.00361 D36 2.12514 0.00000 0.00020 0.00173 0.00193 2.12707 D37 -2.14440 0.00000 0.00005 0.00171 0.00176 -2.14264 D38 2.14810 0.00000 0.00013 0.00172 0.00185 2.14995 D39 -2.01178 0.00000 0.00024 0.00176 0.00200 -2.00978 D40 0.00188 0.00000 0.00009 0.00173 0.00183 0.00370 D41 -2.12136 0.00000 -0.00001 0.00176 0.00175 -2.11962 D42 0.00195 0.00000 0.00010 0.00180 0.00190 0.00384 D43 2.01560 0.00000 -0.00005 0.00177 0.00172 2.01732 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005355 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-1.102170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087309 1.414713 0.317219 2 1 0 0.174617 1.424849 1.424658 3 1 0 0.097885 2.474479 0.000634 4 6 0 1.260292 0.670566 -0.249575 5 1 0 2.076743 1.267179 -0.641147 6 6 0 1.262514 -0.667042 -0.248886 7 1 0 2.080907 -1.261396 -0.639803 8 6 0 0.091595 -1.414249 0.318177 9 1 0 0.177542 -1.422124 1.425716 10 1 0 0.105909 -2.474502 0.003427 11 6 0 -1.247510 -0.772427 -0.089590 12 1 0 -2.044093 -1.146672 0.579822 13 1 0 -1.512462 -1.126453 -1.105158 14 6 0 -1.250563 0.768268 -0.087456 15 1 0 -1.520828 1.123926 -1.101041 16 1 0 -2.046150 1.137471 0.585950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.106093 1.770721 0.000000 4 C 1.500301 2.133235 2.160533 0.000000 5 H 2.213161 2.812560 2.405273 1.084375 0.000000 6 C 2.456682 2.891414 3.359729 1.337610 2.134959 7 H 3.471583 3.887397 4.277769 2.134985 2.528580 8 C 2.828965 3.048223 3.901676 2.456552 3.471480 9 H 3.047057 2.846975 4.149786 2.891073 3.887319 10 H 3.901898 4.150850 4.948989 3.359771 4.277832 11 C 2.594382 3.023807 3.515768 2.897739 3.938892 12 H 3.342533 3.499877 4.246912 3.861245 4.929375 13 H 3.322642 3.969301 4.096670 3.413132 4.339030 14 C 1.539985 2.179157 2.176517 2.517980 3.409758 15 H 2.163821 3.056835 2.378637 2.943664 3.629675 16 H 2.168116 2.391197 2.593659 3.442189 4.303585 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 C 1.500309 2.213244 0.000000 9 H 2.133450 2.813361 1.110897 0.000000 10 H 2.160627 2.405408 1.106079 1.770745 0.000000 11 C 2.517280 3.408839 1.539938 2.179227 2.176569 12 H 3.442448 4.303053 2.168229 2.393130 2.591885 13 H 2.940196 3.625888 2.163726 3.057591 2.380194 14 C 2.898573 3.939964 2.594091 3.021091 3.516225 15 H 3.417707 4.344536 3.325119 3.968795 4.100587 16 H 3.860113 4.928451 3.339600 3.493071 4.244649 11 12 13 14 15 11 C 0.000000 12 H 1.105765 0.000000 13 H 1.107662 1.766974 0.000000 14 C 1.540700 2.177601 2.166628 0.000000 15 H 2.166539 2.873103 2.250399 1.107651 0.000000 16 H 2.177588 2.284152 2.875765 1.105778 1.766942 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 -1.414275 0.099746 0.317787 2 1 0 -1.424239 0.113703 1.428576 3 1 0 -2.473889 0.136778 0.002688 4 6 0 -0.663855 1.303721 -0.170286 5 1 0 -1.256089 2.147386 -0.506974 6 6 0 0.673745 1.298887 -0.169571 7 1 0 1.272474 2.138210 -0.505581 8 6 0 1.414670 0.089145 0.318776 9 1 0 1.422710 0.101642 1.429574 10 1 0 2.475066 0.118683 0.005568 11 6 0 0.765958 -1.216693 -0.176570 12 1 0 1.135858 -2.057737 0.438682 13 1 0 1.118855 -1.415778 -1.207464 14 6 0 -0.774733 -1.211813 -0.174507 15 1 0 -1.131538 -1.412613 -1.203710 16 1 0 -1.148266 -2.048234 0.444863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093211 4.6009271 2.5804410 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4673603947 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\jfa14\Desktop\comp TS\Exercise\1\product optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000005 0.000886 Ang= 0.10 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) = -0.178029314904E-02 A.U. after 8 cycles NFock= 7 Conv=0.97D-08 -V/T= 0.9999 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 0.000000359 0.000002668 -0.000002093 2 1 -0.000000072 0.000000749 0.000000138 3 1 0.000000225 -0.000000122 -0.000000449 4 6 0.000001438 -0.000000323 0.000001341 5 1 -0.000000131 -0.000000046 0.000000071 6 6 0.000000346 -0.000000761 0.000000139 7 1 -0.000000201 0.000000004 -0.000000024 8 6 -0.000000514 -0.000000684 -0.000000834 9 1 -0.000000074 -0.000000191 0.000000123 10 1 -0.000000046 0.000000015 0.000000081 11 6 -0.000000035 -0.000000594 -0.000000947 12 1 -0.000000096 -0.000000025 -0.000000308 13 1 0.000000587 0.000000042 -0.000000087 14 6 -0.000001486 -0.000000397 0.000002244 15 1 -0.000000565 0.000000050 0.000000194 16 1 0.000000266 -0.000000385 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002668 RMS 0.000000772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001646 RMS 0.000000450 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.20D-07 DEPred=-1.10D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.15D-02 DXMaxT set to 3.31D-01 ITU= 0 1 0 Eigenvalues --- 0.00000 0.00266 0.00769 0.01583 0.01702 Eigenvalues --- 0.02811 0.03006 0.03092 0.03275 0.03355 Eigenvalues --- 0.03451 0.03818 0.04437 0.06496 0.06617 Eigenvalues --- 0.07135 0.07454 0.07577 0.08492 0.09190 Eigenvalues --- 0.10048 0.10367 0.10433 0.14250 0.15547 Eigenvalues --- 0.16638 0.24278 0.24738 0.25317 0.25328 Eigenvalues --- 0.25386 0.25406 0.26118 0.27110 0.27490 Eigenvalues --- 0.27911 0.33153 0.34430 0.35857 0.37302 Eigenvalues --- 0.43474 0.71324 Eigenvalue 1 is 2.40D-06 Eigenvector: D42 D39 D43 D36 D41 1 0.24254 0.23883 0.23776 0.23511 0.23438 D40 D38 D37 D35 D8 1 0.23405 0.23066 0.23032 0.22694 -0.17668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.04310197D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.22860 0.83219 -0.06079 Iteration 1 RMS(Cart)= 0.00033095 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09934 0.00000 -0.00006 0.00006 0.00001 2.09934 R2 2.09021 0.00000 -0.00004 0.00005 0.00000 2.09022 R3 2.83516 0.00000 -0.00003 0.00002 0.00000 2.83515 R4 2.91015 0.00000 -0.00004 0.00005 0.00001 2.91016 R5 2.04917 0.00000 -0.00002 0.00002 0.00000 2.04918 R6 2.52772 0.00000 -0.00001 0.00000 0.00000 2.52771 R7 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04915 R8 2.83517 0.00000 -0.00003 0.00003 0.00000 2.83517 R9 2.09929 0.00000 -0.00004 0.00003 0.00000 2.09929 R10 2.09019 0.00000 -0.00003 0.00003 0.00000 2.09018 R11 2.91006 0.00000 -0.00001 0.00000 -0.00001 2.91005 R12 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 R13 2.09318 0.00000 -0.00002 0.00002 0.00000 2.09318 R14 2.91150 0.00000 -0.00001 0.00001 0.00000 2.91150 R15 2.09316 0.00000 -0.00001 0.00001 0.00000 2.09316 R16 2.08962 0.00000 -0.00001 0.00001 0.00000 2.08962 A1 1.85025 0.00000 0.00003 -0.00004 -0.00001 1.85024 A2 1.89619 0.00000 0.00003 -0.00006 -0.00004 1.89616 A3 1.91140 0.00000 0.00003 -0.00004 -0.00002 1.91139 A4 1.93866 0.00000 0.00002 -0.00004 -0.00002 1.93864 A5 1.91271 0.00000 0.00001 -0.00003 -0.00002 1.91269 A6 1.95168 0.00000 -0.00010 0.00020 0.00010 1.95178 A7 2.04001 0.00000 0.00003 -0.00005 -0.00002 2.03999 A8 2.09105 0.00000 -0.00003 0.00008 0.00004 2.09109 A9 2.15211 0.00000 0.00001 -0.00003 -0.00002 2.15210 A10 2.15218 0.00000 -0.00001 0.00001 0.00000 2.15218 A11 2.09086 0.00000 0.00004 -0.00003 0.00000 2.09085 A12 2.04014 0.00000 -0.00002 0.00002 0.00000 2.04015 A13 1.89650 0.00000 -0.00008 0.00011 0.00003 1.89653 A14 1.93879 0.00000 -0.00003 0.00003 0.00001 1.93880 A15 1.95089 0.00000 0.00019 -0.00025 -0.00007 1.95083 A16 1.85033 0.00000 0.00000 0.00001 0.00001 1.85033 A17 1.91158 0.00000 -0.00004 0.00006 0.00002 1.91160 A18 1.91285 0.00000 -0.00004 0.00005 0.00001 1.91286 A19 1.90189 0.00000 -0.00005 0.00007 0.00002 1.90191 A20 1.89396 0.00000 0.00003 -0.00004 -0.00001 1.89395 A21 2.00219 0.00000 0.00006 -0.00007 -0.00002 2.00218 A22 1.84893 0.00000 -0.00002 0.00003 0.00000 1.84893 A23 1.91366 0.00000 0.00001 -0.00002 0.00000 1.91365 A24 1.89696 0.00000 -0.00003 0.00004 0.00001 1.89697 A25 2.00250 0.00000 -0.00005 0.00011 0.00005 2.00254 A26 1.89405 0.00000 0.00000 0.00000 0.00001 1.89405 A27 1.90167 0.00000 0.00002 -0.00005 -0.00003 1.90164 A28 1.89685 0.00000 0.00001 -0.00003 -0.00002 1.89683 A29 1.91363 0.00000 0.00002 -0.00004 -0.00001 1.91362 A30 1.84888 0.00000 0.00000 0.00000 -0.00001 1.84887 D1 -1.75070 0.00000 -0.00017 0.00042 0.00024 -1.75046 D2 1.38678 0.00000 -0.00015 0.00034 0.00019 1.38698 D3 0.27793 0.00000 -0.00011 0.00031 0.00020 0.27812 D4 -2.86777 0.00000 -0.00009 0.00024 0.00015 -2.86762 D5 2.42082 0.00000 -0.00016 0.00039 0.00023 2.42104 D6 -0.72488 0.00000 -0.00014 0.00031 0.00018 -0.72470 D7 -1.41903 0.00000 0.00093 -0.00156 -0.00064 -1.41966 D8 2.73917 0.00000 0.00095 -0.00160 -0.00065 2.73852 D9 0.73363 0.00000 0.00094 -0.00157 -0.00064 0.73299 D10 2.84137 0.00000 0.00088 -0.00148 -0.00060 2.84077 D11 0.71639 0.00000 0.00090 -0.00152 -0.00062 0.71577 D12 -1.28915 0.00000 0.00089 -0.00149 -0.00060 -1.28976 D13 0.68379 0.00000 0.00091 -0.00154 -0.00063 0.68316 D14 -1.44120 0.00000 0.00094 -0.00158 -0.00065 -1.44185 D15 2.83644 0.00000 0.00093 -0.00155 -0.00063 2.83581 D16 -3.13719 0.00000 -0.00003 0.00009 0.00006 -3.13713 D17 0.00048 0.00000 -0.00017 0.00027 0.00010 0.00058 D18 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00003 D19 3.13769 0.00000 -0.00015 0.00020 0.00005 3.13774 D20 -1.38575 0.00000 -0.00023 0.00025 0.00003 -1.38572 D21 2.86845 0.00000 -0.00016 0.00015 0.00000 2.86845 D22 0.72584 0.00000 -0.00021 0.00024 0.00003 0.72587 D23 1.75217 0.00000 -0.00036 0.00042 0.00007 1.75223 D24 -0.27682 0.00000 -0.00029 0.00033 0.00004 -0.27678 D25 -2.41943 0.00000 -0.00034 0.00041 0.00007 -2.41936 D26 -2.84169 0.00000 0.00096 -0.00145 -0.00049 -2.84218 D27 1.43581 0.00000 0.00100 -0.00150 -0.00050 1.43532 D28 -0.68904 0.00000 0.00098 -0.00147 -0.00049 -0.68953 D29 -0.73889 0.00000 0.00095 -0.00144 -0.00048 -0.73937 D30 -2.74456 0.00000 0.00099 -0.00148 -0.00049 -2.74506 D31 1.41376 0.00000 0.00097 -0.00145 -0.00048 1.41328 D32 1.28417 0.00000 0.00090 -0.00136 -0.00046 1.28371 D33 -0.72150 0.00000 0.00094 -0.00141 -0.00047 -0.72197 D34 -2.84636 0.00000 0.00092 -0.00138 -0.00046 -2.84682 D35 0.00361 0.00000 -0.00130 0.00207 0.00077 0.00438 D36 2.12707 0.00000 -0.00133 0.00212 0.00080 2.12786 D37 -2.14264 0.00000 -0.00131 0.00209 0.00078 -2.14186 D38 2.14995 0.00000 -0.00132 0.00210 0.00078 2.15073 D39 -2.00978 0.00000 -0.00135 0.00216 0.00081 -2.00897 D40 0.00370 0.00000 -0.00133 0.00212 0.00079 0.00449 D41 -2.11962 0.00000 -0.00136 0.00214 0.00079 -2.11883 D42 0.00384 0.00000 -0.00138 0.00220 0.00082 0.00466 D43 2.01732 0.00000 -0.00137 0.00216 0.00080 2.01812 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001284 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-5.543058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1061 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3376 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5399 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1058 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1077 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6437 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5154 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0769 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.59 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.823 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.884 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8085 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3071 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3109 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7973 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8915 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6612 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0847 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.778 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.016 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5254 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.598 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9703 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5162 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7172 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9358 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6445 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6878 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7346 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.521 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9576 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6815 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6427 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9328 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3079 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4569 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.9241 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3112 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.7027 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5326 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.3043 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 156.943 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.0338 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.7988 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.0461 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.8631 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.1781 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.5746 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.5162 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7475 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0276 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0015 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7766 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.3975 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.35 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 41.5876 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3917 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8607 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.6232 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -162.8171 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 82.2661 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.4792 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -42.3351 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -157.2519 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.0027 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 73.5776 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -41.3392 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -163.0845 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.2068 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 121.872 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -122.7641 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.1831 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.1516 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.2123 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.445 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.2202 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.5841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087309 1.414713 0.317219 2 1 0 0.174617 1.424849 1.424658 3 1 0 0.097885 2.474479 0.000634 4 6 0 1.260292 0.670566 -0.249575 5 1 0 2.076743 1.267179 -0.641147 6 6 0 1.262514 -0.667042 -0.248886 7 1 0 2.080907 -1.261396 -0.639803 8 6 0 0.091595 -1.414249 0.318177 9 1 0 0.177542 -1.422124 1.425716 10 1 0 0.105909 -2.474502 0.003427 11 6 0 -1.247510 -0.772427 -0.089590 12 1 0 -2.044093 -1.146672 0.579822 13 1 0 -1.512462 -1.126453 -1.105158 14 6 0 -1.250563 0.768268 -0.087456 15 1 0 -1.520828 1.123926 -1.101041 16 1 0 -2.046150 1.137471 0.585950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.106093 1.770721 0.000000 4 C 1.500301 2.133235 2.160533 0.000000 5 H 2.213161 2.812560 2.405273 1.084375 0.000000 6 C 2.456682 2.891414 3.359729 1.337610 2.134959 7 H 3.471583 3.887397 4.277769 2.134985 2.528580 8 C 2.828965 3.048223 3.901676 2.456552 3.471480 9 H 3.047057 2.846975 4.149786 2.891073 3.887319 10 H 3.901898 4.150850 4.948989 3.359771 4.277832 11 C 2.594382 3.023807 3.515768 2.897739 3.938892 12 H 3.342533 3.499877 4.246912 3.861245 4.929375 13 H 3.322642 3.969301 4.096670 3.413132 4.339030 14 C 1.539985 2.179157 2.176517 2.517980 3.409758 15 H 2.163821 3.056835 2.378637 2.943664 3.629675 16 H 2.168116 2.391197 2.593659 3.442189 4.303585 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 C 1.500309 2.213244 0.000000 9 H 2.133450 2.813361 1.110897 0.000000 10 H 2.160627 2.405408 1.106079 1.770745 0.000000 11 C 2.517280 3.408839 1.539938 2.179227 2.176569 12 H 3.442448 4.303053 2.168229 2.393130 2.591885 13 H 2.940196 3.625888 2.163726 3.057591 2.380194 14 C 2.898573 3.939964 2.594091 3.021091 3.516225 15 H 3.417707 4.344536 3.325119 3.968795 4.100587 16 H 3.860113 4.928451 3.339600 3.493071 4.244649 11 12 13 14 15 11 C 0.000000 12 H 1.105765 0.000000 13 H 1.107662 1.766974 0.000000 14 C 1.540700 2.177601 2.166628 0.000000 15 H 2.166539 2.873103 2.250399 1.107651 0.000000 16 H 2.177588 2.284152 2.875765 1.105778 1.766942 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 -1.414275 0.099746 0.317787 2 1 0 -1.424239 0.113703 1.428576 3 1 0 -2.473889 0.136778 0.002688 4 6 0 -0.663855 1.303721 -0.170286 5 1 0 -1.256089 2.147386 -0.506974 6 6 0 0.673745 1.298887 -0.169571 7 1 0 1.272474 2.138210 -0.505581 8 6 0 1.414670 0.089145 0.318776 9 1 0 1.422710 0.101642 1.429574 10 1 0 2.475066 0.118683 0.005568 11 6 0 0.765958 -1.216693 -0.176570 12 1 0 1.135858 -2.057737 0.438682 13 1 0 1.118855 -1.415778 -1.207464 14 6 0 -0.774733 -1.211813 -0.174507 15 1 0 -1.131538 -1.412613 -1.203710 16 1 0 -1.148266 -2.048234 0.444863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093211 4.6009271 2.5804410 ********************************************************************** 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 -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865569 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871795 0.000000 0.000000 0.000000 14 C 0.000000 4.243409 0.000000 0.000000 15 H 0.000000 0.000000 0.871845 0.000000 16 H 0.000000 0.000000 0.000000 0.877790 Mulliken charges: 1 1 C -0.254795 2 H 0.140839 3 H 0.128698 4 C -0.156152 5 H 0.134431 6 C -0.156204 7 H 0.134440 8 C -0.254788 9 H 0.140862 10 H 0.128692 11 C -0.243387 12 H 0.122203 13 H 0.128205 14 C -0.243409 15 H 0.128155 16 H 0.122210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021720 6 C -0.021764 8 C 0.014766 11 C 0.007020 14 C 0.006956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673603947D+02 E-N=-2.510022142744D+02 KE=-2.116446041787D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C6H10|JFA14|01-Nov-2016|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,0.0873086447,1.4147134094,0.3172185873|H,0.174 6168281,1.424848724,1.4246578831|H,0.0978845844,2.4744791855,0.0006344 703|C,1.2602924651,0.6705656099,-0.2495749457|H,2.0767432753,1.2671794 587,-0.6411473409|C,1.2625136262,-0.6670419468,-0.248886432|H,2.080906 7548,-1.2613964029,-0.6398028968|C,0.0915952465,-1.4142485548,0.318176 8643|H,0.177541532,-1.4221243835,1.4257163137|H,0.1059086974,-2.474502 3178,0.0034274786|C,-1.2475095227,-0.7724269823,-0.0895896336|H,-2.044 0927733,-1.1466721069,0.5798219367|H,-1.5124620522,-1.1264532966,-1.10 51582788|C,-1.2505625501,0.7682682816,-0.0874563584|H,-1.5208278139,1. 1239260978,-1.1010412604|H,-2.0461499423,1.1374712247,0.5859496126||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0017803|RMSD=9.678e-009|RMSF=7. 717e-007|Dipole=-0.1777934,0.0000325,0.097983|PG=C01 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:23:26 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\product optimised minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0873086447,1.4147134094,0.3172185873 H,0,0.1746168281,1.424848724,1.4246578831 H,0,0.0978845844,2.4744791855,0.0006344703 C,0,1.2602924651,0.6705656099,-0.2495749457 H,0,2.0767432753,1.2671794587,-0.6411473409 C,0,1.2625136262,-0.6670419468,-0.248886432 H,0,2.0809067548,-1.2613964029,-0.6398028968 C,0,0.0915952465,-1.4142485548,0.3181768643 H,0,0.177541532,-1.4221243835,1.4257163137 H,0,0.1059086974,-2.4745023178,0.0034274786 C,0,-1.2475095227,-0.7724269823,-0.0895896336 H,0,-2.0440927733,-1.1466721069,0.5798219367 H,0,-1.5124620522,-1.1264532966,-1.1051582788 C,0,-1.2505625501,0.7682682816,-0.0874563584 H,0,-1.5208278139,1.1239260978,-1.1010412604 H,0,-2.0461499423,1.1374712247,0.5859496126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1061 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0844 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3376 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1061 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5399 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1058 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1077 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5407 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1077 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1058 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0114 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6437 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5154 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0769 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.59 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.823 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.884 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8085 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3071 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3109 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.7973 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8915 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6612 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0847 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 111.778 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.016 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 109.5254 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.598 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.9703 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.5162 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 114.7172 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9358 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6445 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6878 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7346 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.521 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9576 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6815 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6427 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9328 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3079 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4569 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.9241 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3112 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 138.7027 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -41.5326 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -81.3043 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 156.943 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 42.0338 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 162.7988 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 41.0461 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -73.8631 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 39.1781 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -82.5746 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 162.5162 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.7475 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0276 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0015 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.7766 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -79.3975 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 164.35 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 41.5876 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 100.3917 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -15.8607 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -138.6232 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) -162.8171 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) 82.2661 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -39.4792 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -42.3351 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -157.2519 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 81.0027 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 73.5776 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -41.3392 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -163.0845 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.2068 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) 121.872 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) -122.7641 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 123.1831 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.1516 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.2123 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -121.445 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.2202 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.5841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087309 1.414713 0.317219 2 1 0 0.174617 1.424849 1.424658 3 1 0 0.097885 2.474479 0.000634 4 6 0 1.260292 0.670566 -0.249575 5 1 0 2.076743 1.267179 -0.641147 6 6 0 1.262514 -0.667042 -0.248886 7 1 0 2.080907 -1.261396 -0.639803 8 6 0 0.091595 -1.414249 0.318177 9 1 0 0.177542 -1.422124 1.425716 10 1 0 0.105909 -2.474502 0.003427 11 6 0 -1.247510 -0.772427 -0.089590 12 1 0 -2.044093 -1.146672 0.579822 13 1 0 -1.512462 -1.126453 -1.105158 14 6 0 -1.250563 0.768268 -0.087456 15 1 0 -1.520828 1.123926 -1.101041 16 1 0 -2.046150 1.137471 0.585950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110922 0.000000 3 H 1.106093 1.770721 0.000000 4 C 1.500301 2.133235 2.160533 0.000000 5 H 2.213161 2.812560 2.405273 1.084375 0.000000 6 C 2.456682 2.891414 3.359729 1.337610 2.134959 7 H 3.471583 3.887397 4.277769 2.134985 2.528580 8 C 2.828965 3.048223 3.901676 2.456552 3.471480 9 H 3.047057 2.846975 4.149786 2.891073 3.887319 10 H 3.901898 4.150850 4.948989 3.359771 4.277832 11 C 2.594382 3.023807 3.515768 2.897739 3.938892 12 H 3.342533 3.499877 4.246912 3.861245 4.929375 13 H 3.322642 3.969301 4.096670 3.413132 4.339030 14 C 1.539985 2.179157 2.176517 2.517980 3.409758 15 H 2.163821 3.056835 2.378637 2.943664 3.629675 16 H 2.168116 2.391197 2.593659 3.442189 4.303585 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 C 1.500309 2.213244 0.000000 9 H 2.133450 2.813361 1.110897 0.000000 10 H 2.160627 2.405408 1.106079 1.770745 0.000000 11 C 2.517280 3.408839 1.539938 2.179227 2.176569 12 H 3.442448 4.303053 2.168229 2.393130 2.591885 13 H 2.940196 3.625888 2.163726 3.057591 2.380194 14 C 2.898573 3.939964 2.594091 3.021091 3.516225 15 H 3.417707 4.344536 3.325119 3.968795 4.100587 16 H 3.860113 4.928451 3.339600 3.493071 4.244649 11 12 13 14 15 11 C 0.000000 12 H 1.105765 0.000000 13 H 1.107662 1.766974 0.000000 14 C 1.540700 2.177601 2.166628 0.000000 15 H 2.166539 2.873103 2.250399 1.107651 0.000000 16 H 2.177588 2.284152 2.875765 1.105778 1.766942 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 -1.414275 0.099746 0.317787 2 1 0 -1.424239 0.113703 1.428576 3 1 0 -2.473889 0.136778 0.002688 4 6 0 -0.663855 1.303721 -0.170286 5 1 0 -1.256089 2.147386 -0.506974 6 6 0 0.673745 1.298887 -0.169571 7 1 0 1.272474 2.138210 -0.505581 8 6 0 1.414670 0.089145 0.318776 9 1 0 1.422710 0.101642 1.429574 10 1 0 2.475066 0.118683 0.005568 11 6 0 0.765958 -1.216693 -0.176570 12 1 0 1.135858 -2.057737 0.438682 13 1 0 1.118855 -1.415778 -1.207464 14 6 0 -0.774733 -1.211813 -0.174507 15 1 0 -1.131538 -1.412613 -1.203710 16 1 0 -1.148266 -2.048234 0.444863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093211 4.6009271 2.5804410 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4673603947 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\jfa14\Desktop\comp TS\Exercise\1\product optimised minimum PM6.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) = -0.178029314924E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.78D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07442 -0.94759 -0.94532 -0.79662 -0.75869 Alpha occ. eigenvalues -- -0.62487 -0.61611 -0.59262 -0.51333 -0.49900 Alpha occ. eigenvalues -- -0.49565 -0.47168 -0.46972 -0.42004 -0.41655 Alpha occ. eigenvalues -- -0.39560 -0.34798 Alpha virt. eigenvalues -- 0.05456 0.14762 0.15683 0.17054 0.17149 Alpha virt. eigenvalues -- 0.18698 0.20181 0.21160 0.21381 0.22908 Alpha virt. eigenvalues -- 0.23239 0.23273 0.23831 0.24066 0.24076 Alpha virt. eigenvalues -- 0.24222 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254795 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859161 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865569 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254788 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859138 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871308 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871795 0.000000 0.000000 0.000000 14 C 0.000000 4.243409 0.000000 0.000000 15 H 0.000000 0.000000 0.871845 0.000000 16 H 0.000000 0.000000 0.000000 0.877790 Mulliken charges: 1 1 C -0.254795 2 H 0.140839 3 H 0.128698 4 C -0.156152 5 H 0.134431 6 C -0.156204 7 H 0.134440 8 C -0.254788 9 H 0.140862 10 H 0.128692 11 C -0.243387 12 H 0.122203 13 H 0.128205 14 C -0.243409 15 H 0.128155 16 H 0.122210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021720 6 C -0.021764 8 C 0.014766 11 C 0.007020 14 C 0.006956 APT charges: 1 1 C -0.271753 2 H 0.129645 3 H 0.129008 4 C -0.143274 5 H 0.146457 6 C -0.143421 7 H 0.146477 8 C -0.271671 9 H 0.129663 10 H 0.129002 11 C -0.218683 12 H 0.111891 13 H 0.116740 14 C -0.218694 15 H 0.116734 16 H 0.111853 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013100 4 C 0.003183 6 C 0.003056 8 C -0.013006 11 C 0.009947 14 C 0.009893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0025 Y= -0.4674 Z= 0.2186 Tot= 0.5160 N-N= 1.464673603947D+02 E-N=-2.510022142647D+02 KE=-2.116446042056D+01 Exact polarizability: 57.669 -0.070 38.401 0.002 -2.596 29.444 Approx polarizability: 41.069 -0.056 25.545 0.002 -2.189 20.651 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 --- -42.7953 -2.3316 -2.1829 -1.7049 -0.0043 0.2673 Low frequencies --- 0.2726 170.4169 367.0222 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.7008715 2.1077687 5.5069824 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 -- -42.7952 170.4169 367.0222 Red. masses -- 1.6153 1.7788 1.9827 Frc consts -- 0.0017 0.0304 0.1574 IR Inten -- 0.2867 0.0049 1.1678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 -0.33 -0.08 -0.04 3 1 0.01 0.00 -0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 0.05 0.00 -0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 8 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 9 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 10 1 0.01 0.00 0.17 0.00 0.00 0.41 0.04 -0.01 0.31 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 13 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 0.07 0.00 0.00 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 0.02 0.00 15 1 -0.16 -0.33 0.25 -0.02 0.18 -0.08 0.07 0.00 0.00 16 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 4 5 6 A A A Frequencies -- 451.7572 507.7788 680.7464 Red. masses -- 2.9869 4.6307 1.8414 Frc consts -- 0.3592 0.7035 0.5028 IR Inten -- 8.4014 0.1216 4.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.38 -0.02 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 9 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 10 1 -0.15 -0.02 0.10 0.05 -0.12 0.05 -0.02 0.00 -0.25 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 13 1 0.07 -0.29 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 6 0.02 -0.14 0.01 -0.20 -0.19 -0.06 -0.03 -0.05 -0.06 15 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.29 0.01 16 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.7703 777.0360 910.8265 Red. masses -- 1.2395 1.2224 1.9667 Frc consts -- 0.4073 0.4349 0.9613 IR Inten -- 45.2955 43.6623 1.2587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 8 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 9 1 -0.19 -0.07 0.00 -0.16 0.13 -0.01 -0.26 -0.05 -0.03 10 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.02 12 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 15 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 16 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.12 10 11 12 A A A Frequencies -- 913.1067 939.4259 987.5438 Red. masses -- 2.0296 1.4090 2.3336 Frc consts -- 0.9970 0.7326 1.3409 IR Inten -- 0.4974 0.1196 8.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.04 0.07 0.12 2 1 -0.18 0.19 0.00 -0.09 -0.18 0.01 -0.31 0.11 0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.06 7 1 -0.04 -0.12 -0.04 -0.02 0.21 0.60 -0.01 0.13 0.21 8 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 9 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 10 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.10 0.00 13 1 -0.06 -0.25 0.02 -0.03 0.13 0.00 0.37 -0.03 0.04 14 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 15 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.02 -0.11 -0.01 13 14 15 A A A Frequencies -- 989.5444 1048.9484 1075.2864 Red. masses -- 1.9423 1.9612 2.1214 Frc consts -- 1.1205 1.2714 1.4452 IR Inten -- 17.0407 2.9804 1.2731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 0.10 0.03 0.01 -0.08 0.08 0.02 -0.27 -0.23 0.09 3 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 0.30 0.15 -0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 1 0.30 -0.16 0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 8 6 -0.13 -0.02 -0.02 0.10 -0.08 0.04 -0.01 -0.03 -0.14 9 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.24 -0.09 10 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 11 6 0.03 0.11 -0.03 -0.04 -0.01 -0.01 0.01 0.04 0.12 12 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 13 1 0.14 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 15 1 0.14 0.08 -0.04 -0.09 0.00 0.03 -0.04 -0.30 -0.01 16 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 16 17 18 A A A Frequencies -- 1117.8437 1143.2574 1157.9115 Red. masses -- 1.2243 1.1529 1.1816 Frc consts -- 0.9014 0.8878 0.9334 IR Inten -- 2.8643 1.4037 0.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 -0.04 -0.03 2 1 0.06 0.52 -0.01 0.07 -0.41 -0.03 0.01 -0.06 -0.02 3 1 0.00 -0.31 0.01 0.02 0.50 -0.01 -0.01 -0.18 0.01 4 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 0.01 0.02 0.00 5 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 0.08 0.05 -0.03 6 6 -0.01 -0.04 0.05 -0.02 0.01 0.02 0.01 -0.02 0.00 7 1 -0.25 0.08 -0.10 -0.11 0.05 -0.04 0.08 -0.05 0.03 8 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 0.04 0.03 9 1 -0.05 0.53 -0.01 0.07 0.41 0.03 0.01 0.06 0.03 10 1 0.00 -0.31 0.01 0.01 -0.49 0.01 -0.01 0.17 -0.01 11 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 -0.01 -0.06 0.04 12 1 0.00 0.00 0.00 0.08 0.10 0.07 0.38 0.11 0.01 13 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 -0.50 -0.20 -0.10 14 6 0.02 -0.03 -0.03 0.01 0.00 0.06 -0.01 0.06 -0.04 15 1 -0.17 0.09 0.02 -0.04 0.18 0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 0.08 -0.11 -0.07 0.37 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.3618 1173.4561 1177.1460 Red. masses -- 1.2018 1.3316 1.3040 Frc consts -- 0.9600 1.0803 1.0646 IR Inten -- 3.2374 2.3998 0.0052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 1 -0.10 -0.04 0.05 0.03 -0.34 0.02 0.03 0.44 -0.01 3 1 0.00 -0.27 -0.02 0.01 0.02 -0.04 0.01 0.24 0.00 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 0.02 0.06 0.04 0.47 0.33 -0.06 -0.28 -0.20 0.04 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 1 -0.03 0.06 0.04 -0.46 0.33 -0.06 -0.29 0.21 -0.05 8 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.07 0.01 9 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.02 -0.45 0.01 10 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 1 0.42 0.29 0.11 -0.17 -0.11 -0.05 0.28 0.12 0.02 13 1 -0.25 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.02 0.02 14 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 15 1 0.26 -0.24 -0.08 0.01 0.02 0.02 -0.06 -0.01 -0.02 16 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.13 -0.02 22 23 24 A A A Frequencies -- 1240.7644 1258.6291 1272.7634 Red. masses -- 1.0496 2.3784 1.1172 Frc consts -- 0.9521 2.2199 1.0663 IR Inten -- 2.0726 0.0727 35.4236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 2 1 0.00 -0.30 -0.02 -0.19 -0.11 0.00 0.40 -0.07 0.02 3 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 7 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 9 1 0.00 -0.29 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 10 1 0.02 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 11 6 0.00 -0.01 0.02 0.19 0.08 0.02 -0.01 0.04 0.01 12 1 0.22 0.15 0.10 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.02 -0.04 -0.01 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.16 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 25 26 27 A A A Frequencies -- 1277.9958 1281.2636 1287.9139 Red. masses -- 1.1160 1.1262 1.0874 Frc consts -- 1.0739 1.0892 1.0627 IR Inten -- 0.4545 15.9218 22.2594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.02 0.04 0.01 -0.03 0.01 -0.01 -0.01 2 1 0.29 0.02 0.02 -0.48 0.03 -0.03 -0.02 -0.01 0.00 3 1 0.06 0.01 -0.27 -0.11 0.09 0.48 -0.01 -0.01 0.02 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.00 -0.01 9 1 0.28 -0.03 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 10 1 0.06 -0.02 0.26 0.12 0.09 0.49 0.01 -0.01 0.02 11 6 0.03 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 0.05 0.02 12 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.40 13 1 -0.17 0.35 -0.15 -0.03 0.02 -0.01 0.29 -0.36 0.19 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 15 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 0.02 0.00 0.00 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.7119 1323.0037 1340.1203 Red. masses -- 1.7649 1.5865 1.7368 Frc consts -- 1.7593 1.6361 1.8378 IR Inten -- 11.3064 5.1891 28.6278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.15 -0.12 0.07 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 9 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 10 1 0.05 -0.42 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.22 -0.13 13 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.25 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.5357 1786.4612 2655.8677 Red. masses -- 1.8092 8.9567 1.0760 Frc consts -- 1.9674 16.8417 4.4719 IR Inten -- 3.8459 0.5641 1.1956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 2 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 3 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 4 6 0.06 0.10 -0.04 0.60 0.06 -0.02 0.00 0.00 0.00 5 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.02 0.01 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 8 6 -0.06 0.08 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 9 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 10 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 0.00 0.04 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.14 0.32 -0.21 13 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 14 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.32 0.18 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.32 0.22 34 35 36 A A A Frequencies -- 2666.9751 2675.3557 2688.2028 Red. masses -- 1.0804 1.0857 1.0934 Frc consts -- 4.5279 4.5787 4.6556 IR Inten -- 10.6688 7.1865 94.0318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 8 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 9 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.22 10 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 13 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 16 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.8528 2740.7222 2741.5065 Red. masses -- 1.0501 1.0495 1.0474 Frc consts -- 4.6445 4.6449 4.6379 IR Inten -- 27.5810 40.8205 35.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 2 1 0.00 0.00 0.06 0.00 0.00 -0.46 0.00 0.00 -0.17 3 1 -0.13 0.01 -0.04 0.51 -0.02 0.16 0.14 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 8 6 0.01 -0.01 0.00 -0.03 0.00 -0.02 0.01 0.01 0.01 9 1 0.00 0.00 -0.06 0.00 0.00 0.44 0.00 0.00 -0.20 10 1 -0.13 -0.01 0.04 0.49 0.01 -0.15 -0.17 0.00 0.05 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 0.37 -0.28 -0.02 0.06 -0.04 0.15 -0.35 0.27 13 1 -0.15 0.08 0.45 -0.03 0.02 0.10 0.15 -0.08 -0.45 14 6 0.03 0.03 0.01 0.00 0.01 0.01 0.01 0.03 0.01 15 1 -0.15 -0.08 -0.45 -0.04 -0.02 -0.12 -0.15 -0.08 -0.44 16 1 -0.16 -0.37 0.29 -0.03 -0.07 0.05 -0.15 -0.34 0.26 40 41 42 A A A Frequencies -- 2742.2107 2755.0360 2768.1555 Red. masses -- 1.0467 1.0695 1.0802 Frc consts -- 4.6375 4.7829 4.8767 IR Inten -- 14.2667 73.0039 55.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 1 0.00 0.00 -0.41 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.48 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 -0.01 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.15 -0.11 0.00 0.01 0.00 0.01 -0.01 0.01 13 1 -0.04 0.02 0.13 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.02 0.14 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.07 0.15 -0.12 0.00 -0.01 0.00 -0.01 -0.01 0.01 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.54165 392.25599 699.39255 X 0.04578 0.99895 -0.00002 Y 0.99895 -0.04578 -0.00315 Z 0.00315 -0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22121 0.22081 0.12384 Rotational constants (GHZ): 4.60932 4.60093 2.58044 1 imaginary frequencies ignored. Zero-point vibrational energy 355304.3 (Joules/Mol) 84.91976 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 245.19 528.06 649.98 730.58 979.44 (Kelvin) 1074.43 1117.98 1310.47 1313.76 1351.62 1420.85 1423.73 1509.20 1547.10 1608.33 1644.89 1665.97 1675.25 1688.34 1693.65 1785.18 1810.88 1831.22 1838.75 1843.45 1853.02 1871.43 1903.50 1928.13 1954.63 2570.32 3821.20 3837.18 3849.24 3867.72 3942.03 3943.28 3944.41 3945.42 3963.88 3982.75 Zero-point correction= 0.135328 (Hartree/Particle) Thermal correction to Energy= 0.140417 Thermal correction to Enthalpy= 0.141361 Thermal correction to Gibbs Free Energy= 0.106969 Sum of electronic and zero-point Energies= 0.133548 Sum of electronic and thermal Energies= 0.138636 Sum of electronic and thermal Enthalpies= 0.139580 Sum of electronic and thermal Free Energies= 0.105189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.113 20.061 72.383 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.335 14.100 7.077 Vibration 1 0.626 1.879 2.431 Vibration 2 0.740 1.540 1.092 Vibration 3 0.810 1.357 0.790 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.627626D-49 -49.202299 -113.292481 Total V=0 0.110724D+14 13.044240 30.035473 Vib (Bot) 0.183030D-61 -61.737477 -142.155795 Vib (Bot) 1 0.118239D+01 0.072759 0.167535 Vib (Bot) 2 0.497049D+00 -0.303600 -0.699066 Vib (Bot) 3 0.379059D+00 -0.421293 -0.970064 Vib (Bot) 4 0.321429D+00 -0.492914 -1.134977 Vib (V=0) 0.322896D+01 0.509062 1.172159 Vib (V=0) 1 0.178376D+01 0.251336 0.578723 Vib (V=0) 2 0.120502D+01 0.080996 0.186499 Vib (V=0) 3 0.112744D+01 0.052095 0.119953 Vib (V=0) 4 0.109440D+01 0.039178 0.090210 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117322D+06 5.069381 11.672680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000360 0.000002669 -0.000002093 2 1 -0.000000071 0.000000749 0.000000138 3 1 0.000000225 -0.000000122 -0.000000449 4 6 0.000001440 -0.000000323 0.000001346 5 1 -0.000000131 -0.000000046 0.000000071 6 6 0.000000343 -0.000000762 0.000000136 7 1 -0.000000201 0.000000005 -0.000000025 8 6 -0.000000515 -0.000000685 -0.000000835 9 1 -0.000000073 -0.000000191 0.000000123 10 1 -0.000000046 0.000000015 0.000000081 11 6 -0.000000035 -0.000000595 -0.000000948 12 1 -0.000000096 -0.000000025 -0.000000309 13 1 0.000000587 0.000000043 -0.000000087 14 6 -0.000001486 -0.000000396 0.000002245 15 1 -0.000000565 0.000000049 0.000000194 16 1 0.000000266 -0.000000385 0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000000772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001647 RMS 0.000000450 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02803 0.03003 0.03091 0.03261 0.03349 Eigenvalues --- 0.03451 0.03783 0.04396 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09237 Eigenvalues --- 0.10095 0.10405 0.10469 0.14233 0.15535 Eigenvalues --- 0.16531 0.24310 0.24744 0.25317 0.25328 Eigenvalues --- 0.25400 0.25421 0.26114 0.27130 0.27484 Eigenvalues --- 0.27921 0.33260 0.34595 0.35938 0.37471 Eigenvalues --- 0.43495 0.71434 Eigenvalue 1 is -9.39D-05 should be greater than 0.000000 Eigenvector: D42 D39 D43 D36 D41 1 0.24198 0.23751 0.23750 0.23506 0.23501 D40 D37 D38 D35 D8 1 0.23304 0.23058 0.23054 0.22809 -0.17059 Angle between quadratic step and forces= 68.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00153387 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09934 0.00000 0.00000 0.00002 0.00002 2.09936 R2 2.09021 0.00000 0.00000 0.00001 0.00001 2.09023 R3 2.83516 0.00000 0.00000 -0.00001 -0.00001 2.83515 R4 2.91015 0.00000 0.00000 0.00005 0.00005 2.91020 R5 2.04917 0.00000 0.00000 0.00002 0.00002 2.04919 R6 2.52772 0.00000 0.00000 0.00000 0.00000 2.52771 R7 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04914 R8 2.83517 0.00000 0.00000 0.00000 0.00000 2.83518 R9 2.09929 0.00000 0.00000 -0.00002 -0.00002 2.09927 R10 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09018 R11 2.91006 0.00000 0.00000 -0.00005 -0.00005 2.91001 R12 2.08959 0.00000 0.00000 -0.00001 -0.00001 2.08958 R13 2.09318 0.00000 0.00000 0.00001 0.00001 2.09319 R14 2.91150 0.00000 0.00000 0.00000 0.00000 2.91150 R15 2.09316 0.00000 0.00000 -0.00001 -0.00001 2.09315 R16 2.08962 0.00000 0.00000 0.00001 0.00001 2.08963 A1 1.85025 0.00000 0.00000 -0.00004 -0.00004 1.85021 A2 1.89619 0.00000 0.00000 -0.00016 -0.00016 1.89603 A3 1.91140 0.00000 0.00000 -0.00009 -0.00009 1.91132 A4 1.93866 0.00000 0.00000 -0.00008 -0.00008 1.93858 A5 1.91271 0.00000 0.00000 -0.00008 -0.00007 1.91263 A6 1.95168 0.00000 0.00000 0.00042 0.00042 1.95210 A7 2.04001 0.00000 0.00000 -0.00008 -0.00008 2.03993 A8 2.09105 0.00000 0.00000 0.00013 0.00013 2.09118 A9 2.15211 0.00000 0.00000 -0.00005 -0.00005 2.15207 A10 2.15218 0.00000 0.00000 0.00002 0.00002 2.15220 A11 2.09086 0.00000 0.00000 -0.00007 -0.00007 2.09079 A12 2.04014 0.00000 0.00000 0.00005 0.00005 2.04019 A13 1.89650 0.00000 0.00000 0.00015 0.00015 1.89665 A14 1.93879 0.00000 0.00000 0.00005 0.00005 1.93885 A15 1.95089 0.00000 0.00000 -0.00036 -0.00037 1.95053 A16 1.85033 0.00000 0.00000 0.00003 0.00003 1.85036 A17 1.91158 0.00000 0.00000 0.00009 0.00009 1.91167 A18 1.91285 0.00000 0.00000 0.00006 0.00006 1.91291 A19 1.90189 0.00000 0.00000 0.00010 0.00010 1.90199 A20 1.89396 0.00000 0.00000 -0.00004 -0.00004 1.89393 A21 2.00219 0.00000 0.00000 -0.00013 -0.00013 2.00206 A22 1.84893 0.00000 0.00000 0.00003 0.00002 1.84895 A23 1.91366 0.00000 0.00000 0.00000 0.00000 1.91366 A24 1.89696 0.00000 0.00000 0.00006 0.00006 1.89702 A25 2.00250 0.00000 0.00000 0.00018 0.00018 2.00267 A26 1.89405 0.00000 0.00000 0.00003 0.00003 1.89408 A27 1.90167 0.00000 0.00000 -0.00011 -0.00011 1.90156 A28 1.89685 0.00000 0.00000 -0.00007 -0.00007 1.89678 A29 1.91363 0.00000 0.00000 -0.00002 -0.00002 1.91361 A30 1.84888 0.00000 0.00000 -0.00003 -0.00003 1.84885 D1 -1.75070 0.00000 0.00000 0.00087 0.00087 -1.74983 D2 1.38678 0.00000 0.00000 0.00066 0.00066 1.38744 D3 0.27793 0.00000 0.00000 0.00068 0.00068 0.27861 D4 -2.86777 0.00000 0.00000 0.00047 0.00047 -2.86730 D5 2.42082 0.00000 0.00000 0.00082 0.00082 2.42164 D6 -0.72488 0.00000 0.00000 0.00061 0.00061 -0.72427 D7 -1.41903 0.00000 0.00000 -0.00276 -0.00276 -1.42178 D8 2.73917 0.00000 0.00000 -0.00281 -0.00281 2.73636 D9 0.73363 0.00000 0.00000 -0.00274 -0.00274 0.73089 D10 2.84137 0.00000 0.00000 -0.00261 -0.00261 2.83876 D11 0.71639 0.00000 0.00000 -0.00267 -0.00267 0.71372 D12 -1.28915 0.00000 0.00000 -0.00259 -0.00259 -1.29175 D13 0.68379 0.00000 0.00000 -0.00275 -0.00275 0.68104 D14 -1.44120 0.00000 0.00000 -0.00280 -0.00280 -1.44400 D15 2.83644 0.00000 0.00000 -0.00273 -0.00273 2.83371 D16 -3.13719 0.00000 0.00000 0.00025 0.00025 -3.13693 D17 0.00048 0.00000 0.00000 0.00047 0.00047 0.00095 D18 0.00003 0.00000 0.00000 0.00003 0.00003 0.00005 D19 3.13769 0.00000 0.00000 0.00024 0.00024 3.13794 D20 -1.38575 0.00000 0.00000 0.00040 0.00040 -1.38535 D21 2.86845 0.00000 0.00000 0.00023 0.00023 2.86868 D22 0.72584 0.00000 0.00000 0.00037 0.00037 0.72621 D23 1.75217 0.00000 0.00000 0.00060 0.00060 1.75276 D24 -0.27682 0.00000 0.00000 0.00043 0.00043 -0.27639 D25 -2.41943 0.00000 0.00000 0.00058 0.00058 -2.41886 D26 -2.84169 0.00000 0.00000 -0.00251 -0.00251 -2.84420 D27 1.43581 0.00000 0.00000 -0.00257 -0.00257 1.43325 D28 -0.68904 0.00000 0.00000 -0.00252 -0.00252 -0.69156 D29 -0.73889 0.00000 0.00000 -0.00249 -0.00249 -0.74138 D30 -2.74456 0.00000 0.00000 -0.00255 -0.00255 -2.74712 D31 1.41376 0.00000 0.00000 -0.00251 -0.00251 1.41126 D32 1.28417 0.00000 0.00000 -0.00237 -0.00237 1.28181 D33 -0.72150 0.00000 0.00000 -0.00243 -0.00243 -0.72393 D34 -2.84636 0.00000 0.00000 -0.00238 -0.00238 -2.84874 D35 0.00361 0.00000 0.00000 0.00361 0.00361 0.00722 D36 2.12707 0.00000 0.00000 0.00372 0.00372 2.13079 D37 -2.14264 0.00000 0.00000 0.00364 0.00364 -2.13900 D38 2.14995 0.00000 0.00000 0.00365 0.00365 2.15360 D39 -2.00978 0.00000 0.00000 0.00376 0.00376 -2.00602 D40 0.00370 0.00000 0.00000 0.00367 0.00367 0.00738 D41 -2.11962 0.00000 0.00000 0.00371 0.00371 -2.11590 D42 0.00384 0.00000 0.00000 0.00382 0.00382 0.00766 D43 2.01732 0.00000 0.00000 0.00374 0.00374 2.02106 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.005789 0.001800 NO RMS Displacement 0.001534 0.001200 NO Predicted change in Energy=-3.573523D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1061 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0844 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3376 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1061 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5399 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1058 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1077 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5407 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1077 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0114 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6437 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5154 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0769 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.59 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.823 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.884 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8085 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3071 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3109 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7973 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8915 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6612 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0847 -DE/DX = 0.0 ! ! A15 A(6,8,11) 111.778 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.016 -DE/DX = 0.0 ! ! A17 A(9,8,11) 109.5254 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.598 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.9703 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.5162 -DE/DX = 0.0 ! ! A21 A(8,11,14) 114.7172 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9358 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6445 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6878 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7346 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.521 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9576 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6815 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6427 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9328 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3079 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4569 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.9241 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3112 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.7027 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5326 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.3043 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 156.943 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.0338 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.7988 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.0461 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.8631 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.1781 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.5746 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.5162 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7475 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0276 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0015 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7766 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.3975 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.35 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 41.5876 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3917 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8607 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -138.6232 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) -162.8171 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) 82.2661 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -39.4792 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -42.3351 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -157.2519 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 81.0027 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 73.5776 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -41.3392 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -163.0845 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.2068 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) 121.872 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) -122.7641 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.1831 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.1516 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.2123 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.445 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.2202 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:23:31 2016.