Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\E xercise1\Product_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 1.24973 -0.76716 -0.0924 H 1.50743 -1.12261 -1.10934 H 2.05202 -1.13803 0.57187 C 1.2457 0.77374 -0.09237 H 2.04583 1.14877 0.57219 H 1.50189 1.13058 -1.10921 C -0.08649 -1.40868 0.32687 H -0.09702 -2.47475 0.03198 H -0.17329 -1.3957 1.43465 C -1.25686 -0.67229 -0.25681 H -2.06533 -1.27197 -0.65952 C -1.26039 0.66554 -0.25701 H -2.07203 1.26082 -0.65989 C -0.09397 1.4083 0.32651 H -0.18083 1.39524 1.43428 H -0.11012 2.47419 0.03125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1077 estimate D2E/DX2 ! ! R2 R(1,3) 1.1057 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,7) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1077 estimate D2E/DX2 ! ! R7 R(4,14) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.1061 estimate D2E/DX2 ! ! R9 R(7,9) 1.1112 estimate D2E/DX2 ! ! R10 R(7,10) 1.5009 estimate D2E/DX2 ! ! R11 R(10,11) 1.0842 estimate D2E/DX2 ! ! R12 R(10,12) 1.3378 estimate D2E/DX2 ! ! R13 R(12,13) 1.0842 estimate D2E/DX2 ! ! R14 R(12,14) 1.5009 estimate D2E/DX2 ! ! R15 R(14,15) 1.1112 estimate D2E/DX2 ! ! R16 R(14,16) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9694 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7556 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.5459 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.7133 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.0394 estimate D2E/DX2 ! ! A6 A(4,1,7) 114.4684 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.7131 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7551 estimate D2E/DX2 ! ! A9 A(1,4,14) 114.47 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9692 estimate D2E/DX2 ! ! A11 A(5,4,14) 109.0381 estimate D2E/DX2 ! ! A12 A(6,4,14) 108.5464 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.6985 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.5256 estimate D2E/DX2 ! ! A15 A(1,7,10) 111.4836 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.0381 estimate D2E/DX2 ! ! A17 A(8,7,10) 111.208 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.7252 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.0362 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.5212 estimate D2E/DX2 ! ! A21 A(11,10,12) 123.4425 estimate D2E/DX2 ! ! A22 A(10,12,13) 123.4421 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.5222 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.0356 estimate D2E/DX2 ! ! A25 A(4,14,12) 111.4876 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.5247 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.6977 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.7237 estimate D2E/DX2 ! ! A29 A(12,14,16) 111.2073 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0377 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -115.506 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0194 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 121.5538 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -0.0187 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 115.4679 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -122.959 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 122.9222 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -121.5912 estimate D2E/DX2 ! ! D9 D(7,1,4,14) -0.018 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 42.4106 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 158.4071 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -81.2203 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -72.5985 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 43.398 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 163.7706 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 164.0973 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -79.9062 estimate D2E/DX2 ! ! D18 D(4,1,7,10) 40.4664 estimate D2E/DX2 ! ! D19 D(1,4,14,12) -40.4402 estimate D2E/DX2 ! ! D20 D(1,4,14,15) 79.9326 estimate D2E/DX2 ! ! D21 D(1,4,14,16) -164.0724 estimate D2E/DX2 ! ! D22 D(5,4,14,12) -163.7442 estimate D2E/DX2 ! ! D23 D(5,4,14,15) -43.3715 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 72.6236 estimate D2E/DX2 ! ! D25 D(6,4,14,12) 81.2473 estimate D2E/DX2 ! ! D26 D(6,4,14,15) -158.38 estimate D2E/DX2 ! ! D27 D(6,4,14,16) -42.3849 estimate D2E/DX2 ! ! D28 D(1,7,10,11) 137.3538 estimate D2E/DX2 ! ! D29 D(1,7,10,12) -42.7416 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 14.5832 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -165.5122 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -101.8044 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 78.1002 estimate D2E/DX2 ! ! D34 D(7,10,12,13) -179.8982 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -0.0025 estimate D2E/DX2 ! ! D36 D(11,10,12,13) -0.0001 estimate D2E/DX2 ! ! D37 D(11,10,12,14) 179.8956 estimate D2E/DX2 ! ! D38 D(10,12,14,4) 42.7371 estimate D2E/DX2 ! ! D39 D(10,12,14,15) -78.1052 estimate D2E/DX2 ! ! D40 D(10,12,14,16) 165.509 estimate D2E/DX2 ! ! D41 D(13,12,14,4) -137.3606 estimate D2E/DX2 ! ! D42 D(13,12,14,15) 101.7971 estimate D2E/DX2 ! ! D43 D(13,12,14,16) -14.5887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249728 -0.767158 -0.092403 2 1 0 1.507434 -1.122613 -1.109342 3 1 0 2.052017 -1.138031 0.571871 4 6 0 1.245702 0.773743 -0.092369 5 1 0 2.045827 1.148769 0.572185 6 1 0 1.501891 1.130576 -1.109207 7 6 0 -0.086492 -1.408681 0.326872 8 1 0 -0.097023 -2.474747 0.031984 9 1 0 -0.173294 -1.395695 1.434646 10 6 0 -1.256858 -0.672291 -0.256811 11 1 0 -2.065333 -1.271972 -0.659516 12 6 0 -1.260392 0.665542 -0.257005 13 1 0 -2.072027 1.260821 -0.659887 14 6 0 -0.093972 1.408296 0.326509 15 1 0 -0.180827 1.395243 1.434280 16 1 0 -0.110118 2.474190 0.031248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107667 0.000000 3 H 1.105656 1.767282 0.000000 4 C 1.540906 2.167696 2.178586 0.000000 5 H 2.178584 2.876904 2.286808 1.105657 0.000000 6 H 2.167688 2.253196 2.876672 1.107665 1.767279 7 C 1.540398 2.164520 2.169446 2.591038 3.338789 8 H 2.178318 2.388551 2.587791 3.517252 4.244230 9 H 2.179892 3.061257 2.400579 3.008619 3.484628 10 C 2.513763 2.927612 3.442714 2.894972 3.861505 11 H 3.400895 3.604069 4.299631 3.933136 4.927343 12 C 2.894896 3.403651 3.861601 2.513826 3.442695 13 H 3.933039 4.323807 4.927419 3.400977 4.299684 14 C 2.591065 3.321396 3.339050 1.540403 2.169436 15 H 3.008858 3.957251 3.485229 2.179886 2.400405 16 H 3.517216 4.105413 4.244437 2.178313 2.587944 6 7 8 9 10 6 H 0.000000 7 C 3.321612 0.000000 8 H 4.105752 1.106149 0.000000 9 H 3.957206 1.111245 1.771336 0.000000 10 C 3.404057 1.500904 2.162745 2.135053 0.000000 11 H 4.324297 2.215279 2.408129 2.825001 1.084168 12 C 2.927919 2.453845 3.361303 2.879612 1.337838 13 H 3.604406 3.470199 4.281798 3.879347 2.136327 14 C 2.164529 2.816987 3.894198 3.016061 2.453856 15 H 3.061195 3.016163 4.117072 2.790948 2.879640 16 H 2.388411 3.894180 4.948954 4.116980 3.361299 11 12 13 14 15 11 H 0.000000 12 C 2.136330 0.000000 13 H 2.532802 1.084169 0.000000 14 C 3.470208 1.500902 2.215271 0.000000 15 H 3.879353 2.135034 2.824932 1.111247 0.000000 16 H 4.281793 2.162736 2.408115 1.106151 1.771334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770035 -1.212480 -0.181095 2 1 0 -1.126007 -1.399651 -1.213169 3 1 0 -1.142802 -2.057208 0.427143 4 6 0 0.770871 -1.212010 -0.180915 5 1 0 1.144006 -2.056315 0.427687 6 1 0 1.127189 -1.399313 -1.212844 7 6 0 -1.408513 0.093625 0.328086 8 1 0 -2.474530 0.126627 0.034684 9 1 0 -1.395409 0.104901 1.439197 10 6 0 -0.669389 1.299259 -0.174759 11 1 0 -1.267179 2.134614 -0.521532 12 6 0 0.668449 1.299721 -0.174824 13 1 0 1.265623 2.135491 -0.521657 14 6 0 1.408474 0.094632 0.327999 15 1 0 1.395539 0.106021 1.439112 16 1 0 2.474424 0.128357 0.034430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174230 4.6014114 2.5921828 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 146.5308539844 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) = -0.175966396407E-02 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 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 4.243537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871626 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877755 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243539 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877754 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871630 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865393 0.000000 0.000000 0.000000 14 C 0.000000 4.254888 0.000000 0.000000 15 H 0.000000 0.000000 0.859089 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243537 2 H 0.128374 3 H 0.122245 4 C -0.243539 5 H 0.122246 6 H 0.128370 7 C -0.254887 8 H 0.128597 9 H 0.140913 10 C -0.156311 11 H 0.134608 12 C -0.156307 13 H 0.134607 14 C -0.254888 15 H 0.140911 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007082 4 C 0.007077 7 C 0.014623 10 C -0.021703 12 C -0.021699 14 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308539844D+02 E-N=-2.511308023527D+02 KE=-2.116452995313D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000911 -0.000068415 0.000115394 2 1 0.000008240 0.000016787 0.000080755 3 1 -0.000052230 0.000013378 -0.000005079 4 6 -0.000001664 0.000068344 0.000115916 5 1 -0.000052028 -0.000013497 -0.000005065 6 1 0.000008311 -0.000016680 0.000080604 7 6 -0.000016522 -0.000211056 -0.000189925 8 1 0.000001200 0.000219626 -0.000015155 9 1 0.000016101 -0.000075237 -0.000233972 10 6 -0.000010541 -0.000093285 0.000175617 11 1 0.000055111 0.000036675 0.000072243 12 6 -0.000011492 0.000092820 0.000175647 13 1 0.000055178 -0.000036235 0.000072195 14 6 -0.000016818 0.000211206 -0.000190232 15 1 0.000015706 0.000075222 -0.000233926 16 1 0.000002361 -0.000219653 -0.000015017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233972 RMS 0.000105505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235378 RMS 0.000076856 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73865710D-05 EMin= 2.82117479D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572807 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R2 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91093 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R5 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R6 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R7 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91067 R8 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R10 2.83630 -0.00012 0.00000 -0.00035 -0.00036 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R13 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R14 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R15 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A3 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A4 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A5 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A6 1.99785 0.00002 0.00000 0.00198 0.00197 1.99982 A7 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A8 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A9 1.99788 0.00002 0.00000 0.00199 0.00197 1.99985 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A12 1.89449 0.00002 0.00000 -0.00029 -0.00028 1.89421 A13 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A14 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A15 1.94576 0.00007 0.00000 0.00220 0.00219 1.94794 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85031 A17 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94035 A18 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A19 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A20 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A21 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A22 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A23 2.08606 0.00003 0.00000 0.00218 0.00216 2.08822 A24 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A25 1.94583 0.00007 0.00000 0.00220 0.00219 1.94801 A26 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A27 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91427 A28 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A29 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 D1 -2.01596 0.00000 0.00000 0.00092 0.00091 -2.01505 D2 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D3 2.12151 -0.00002 0.00000 0.00056 0.00056 2.12207 D4 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D5 2.01530 0.00000 0.00000 -0.00092 -0.00092 2.01438 D6 -2.14604 -0.00002 0.00000 -0.00036 -0.00036 -2.14640 D7 2.14540 0.00002 0.00000 0.00035 0.00035 2.14575 D8 -2.12217 0.00002 0.00000 -0.00057 -0.00057 -2.12273 D9 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00032 D10 0.74020 -0.00001 0.00000 -0.00814 -0.00814 0.73207 D11 2.76473 -0.00002 0.00000 -0.00916 -0.00916 2.75556 D12 -1.41756 -0.00008 0.00000 -0.00867 -0.00867 -1.42623 D13 -1.26708 0.00000 0.00000 -0.00717 -0.00717 -1.27425 D14 0.75744 -0.00001 0.00000 -0.00820 -0.00820 0.74924 D15 2.85834 -0.00008 0.00000 -0.00770 -0.00771 2.85063 D16 2.86404 -0.00007 0.00000 -0.00773 -0.00773 2.85631 D17 -1.39463 -0.00008 0.00000 -0.00876 -0.00875 -1.40338 D18 0.70627 -0.00015 0.00000 -0.00826 -0.00827 0.69801 D19 -0.70581 0.00015 0.00000 0.00827 0.00827 -0.69754 D20 1.39509 0.00008 0.00000 0.00876 0.00876 1.40385 D21 -2.86360 0.00007 0.00000 0.00774 0.00774 -2.85587 D22 -2.85788 0.00008 0.00000 0.00771 0.00771 -2.85016 D23 -0.75697 0.00001 0.00000 0.00820 0.00820 -0.74877 D24 1.26752 0.00000 0.00000 0.00717 0.00718 1.27470 D25 1.41803 0.00008 0.00000 0.00868 0.00868 1.42671 D26 -2.76425 0.00002 0.00000 0.00917 0.00917 -2.75509 D27 -0.73976 0.00001 0.00000 0.00814 0.00814 -0.73161 D28 2.39728 0.00010 0.00000 0.00650 0.00650 2.40378 D29 -0.74598 0.00015 0.00000 0.00865 0.00866 -0.73732 D30 0.25453 0.00001 0.00000 0.00577 0.00577 0.26029 D31 -2.88873 0.00007 0.00000 0.00792 0.00792 -2.88081 D32 -1.77682 0.00003 0.00000 0.00684 0.00684 -1.76998 D33 1.36311 0.00009 0.00000 0.00899 0.00899 1.37210 D34 -3.13982 -0.00006 0.00000 -0.00230 -0.00230 3.14107 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13977 0.00006 0.00000 0.00230 0.00230 -3.14111 D38 0.74590 -0.00015 0.00000 -0.00866 -0.00866 0.73724 D39 -1.36319 -0.00009 0.00000 -0.00900 -0.00900 -1.37219 D40 2.88868 -0.00007 0.00000 -0.00792 -0.00792 2.88075 D41 -2.39740 -0.00010 0.00000 -0.00650 -0.00650 -2.40390 D42 1.77669 -0.00003 0.00000 -0.00684 -0.00684 1.76985 D43 -0.25462 -0.00001 0.00000 -0.00577 -0.00577 -0.26039 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021731 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-8.765390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250034 -0.767224 -0.090831 2 1 0 1.511807 -1.122043 -1.106816 3 1 0 2.050300 -1.137815 0.575915 4 6 0 1.246007 0.773811 -0.090794 5 1 0 2.044109 1.148544 0.576234 6 1 0 1.506270 1.130033 -1.106675 7 6 0 -0.086279 -1.411448 0.323452 8 1 0 -0.096658 -2.474975 0.020743 9 1 0 -0.172170 -1.407187 1.430980 10 6 0 -1.258301 -0.672336 -0.252938 11 1 0 -2.068520 -1.271058 -0.653206 12 6 0 -1.261836 0.665579 -0.253132 13 1 0 -2.075209 1.259890 -0.653578 14 6 0 -0.093773 1.411063 0.323087 15 1 0 -0.179764 1.406743 1.430609 16 1 0 -0.109753 2.474415 0.020004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107542 0.000000 3 H 1.105583 1.766863 0.000000 4 C 1.541040 2.167306 2.178463 0.000000 5 H 2.178462 2.876034 2.286367 1.105584 0.000000 6 H 2.167298 2.252083 2.875797 1.107540 1.766861 7 C 1.540255 2.164093 2.168774 2.592670 3.340061 8 H 2.177715 2.385156 2.589525 3.517072 4.245155 9 H 2.179019 3.059002 2.396471 3.013930 3.489161 10 C 2.515358 2.933402 3.442457 2.896411 3.861223 11 H 3.403367 3.612022 4.300368 3.934956 4.927444 12 C 2.896335 3.408441 3.861321 2.515422 3.442437 13 H 3.934859 4.329633 4.927522 3.403451 4.300420 14 C 2.592697 3.322520 3.340322 1.540259 2.168764 15 H 3.014172 3.961654 3.489766 2.179012 2.396296 16 H 3.517034 4.102889 4.245359 2.177709 2.589681 6 7 8 9 10 6 H 0.000000 7 C 3.322739 0.000000 8 H 4.103234 1.105817 0.000000 9 H 3.961608 1.110862 1.770492 0.000000 10 C 3.408849 1.500716 2.161902 2.134308 0.000000 11 H 4.330125 2.214238 2.406628 2.821082 1.084037 12 C 2.933711 2.455285 3.360911 2.884436 1.337920 13 H 3.612361 3.470803 4.280022 3.883329 2.135731 14 C 2.164101 2.822520 3.897782 3.029209 2.455297 15 H 3.058937 3.029312 4.130661 2.813940 2.884466 16 H 2.385016 3.897764 4.949407 4.130568 3.360909 11 12 13 14 15 11 H 0.000000 12 C 2.135734 0.000000 13 H 2.530956 1.084038 0.000000 14 C 3.470813 1.500715 2.214231 0.000000 15 H 3.883336 2.134289 2.821013 1.110864 0.000000 16 H 4.280017 2.161894 2.406617 1.105818 1.770490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770109 -1.213210 -0.178980 2 1 0 -1.125456 -1.405370 -1.210218 3 1 0 -1.142595 -2.055573 0.432569 4 6 0 0.770931 -1.212750 -0.178797 5 1 0 1.143773 -2.054691 0.433119 6 1 0 1.126627 -1.405050 -1.209887 7 6 0 -1.411279 0.093760 0.324127 8 1 0 -2.474757 0.126890 0.022883 9 1 0 -1.406903 0.105098 1.434922 10 6 0 -0.669423 1.300124 -0.172344 11 1 0 -1.266244 2.136763 -0.517271 12 6 0 0.668497 1.300577 -0.172408 13 1 0 1.264712 2.137625 -0.517397 14 6 0 1.411241 0.094751 0.324039 15 1 0 1.407037 0.106210 1.434836 16 1 0 2.474650 0.128588 0.022626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128050 4.6016617 2.5870820 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 146.5042741660 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000003 Ang= 0.02 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) = -0.177223414792E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-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 -0.000045951 0.000075542 0.000031677 2 1 0.000019616 0.000005626 -0.000014158 3 1 0.000013086 0.000024298 0.000039641 4 6 -0.000045700 -0.000075854 0.000031815 5 1 0.000013184 -0.000024258 0.000039644 6 1 0.000019794 -0.000005472 -0.000014259 7 6 -0.000044173 0.000104862 -0.000047143 8 1 0.000004765 0.000014881 -0.000086213 9 1 -0.000035304 -0.000047940 0.000007198 10 6 0.000185636 0.000175636 -0.000031920 11 1 -0.000098457 -0.000025012 0.000100855 12 6 0.000186520 -0.000174657 -0.000031809 13 1 -0.000098577 0.000024571 0.000100889 14 6 -0.000043574 -0.000105050 -0.000047231 15 1 -0.000035637 0.000047791 0.000007231 16 1 0.000004772 -0.000014963 -0.000086218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186520 RMS 0.000072184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200611 RMS 0.000042671 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= -1.26D-05 DEPred=-8.77D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3250D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36081 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.95194471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81813 -0.81813 Iteration 1 RMS(Cart)= 0.00791190 RMS(Int)= 0.00003163 Iteration 2 RMS(Cart)= 0.00003835 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R2 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R6 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R7 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R8 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R9 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R13 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R14 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R15 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R16 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.89759 -0.00002 -0.00045 -0.00022 -0.00067 1.89692 A3 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A4 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A5 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A6 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A7 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A8 1.89758 -0.00002 -0.00046 -0.00022 -0.00067 1.89690 A9 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A12 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A13 1.91429 -0.00001 -0.00025 -0.00063 -0.00088 1.91341 A14 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A15 1.94794 0.00005 0.00179 0.00102 0.00277 1.95072 A16 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93896 A18 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A19 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A20 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A21 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A22 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A23 2.08822 0.00001 0.00177 0.00073 0.00246 2.09067 A24 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A25 1.94801 0.00005 0.00179 0.00102 0.00277 1.95079 A26 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A27 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A28 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A29 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93894 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 -2.01505 0.00000 0.00075 0.00032 0.00107 -2.01398 D2 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D3 2.12207 0.00000 0.00046 0.00062 0.00108 2.12315 D4 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D5 2.01438 0.00000 -0.00075 -0.00034 -0.00109 2.01329 D6 -2.14640 0.00000 -0.00029 0.00029 0.00000 -2.14640 D7 2.14575 0.00000 0.00029 -0.00031 -0.00002 2.14573 D8 -2.12273 0.00000 -0.00046 -0.00064 -0.00110 -2.12383 D9 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D10 0.73207 -0.00001 -0.00666 -0.00436 -0.01102 0.72105 D11 2.75556 0.00000 -0.00750 -0.00425 -0.01174 2.74382 D12 -1.42623 -0.00002 -0.00710 -0.00343 -0.01053 -1.43677 D13 -1.27425 -0.00003 -0.00587 -0.00461 -0.01048 -1.28474 D14 0.74924 -0.00002 -0.00671 -0.00450 -0.01120 0.73804 D15 2.85063 -0.00004 -0.00631 -0.00368 -0.00999 2.84064 D16 2.85631 -0.00004 -0.00633 -0.00402 -0.01034 2.84596 D17 -1.40338 -0.00003 -0.00716 -0.00390 -0.01107 -1.41445 D18 0.69801 -0.00004 -0.00676 -0.00309 -0.00985 0.68815 D19 -0.69754 0.00004 0.00677 0.00310 0.00987 -0.68767 D20 1.40385 0.00003 0.00717 0.00392 0.01108 1.41493 D21 -2.85587 0.00004 0.00633 0.00403 0.01036 -2.84550 D22 -2.85016 0.00004 0.00631 0.00369 0.01001 -2.84015 D23 -0.74877 0.00002 0.00671 0.00451 0.01122 -0.73755 D24 1.27470 0.00003 0.00587 0.00462 0.01050 1.28520 D25 1.42671 0.00002 0.00710 0.00345 0.01055 1.43726 D26 -2.75509 0.00000 0.00750 0.00427 0.01176 -2.74333 D27 -0.73161 0.00001 0.00666 0.00438 0.01104 -0.72057 D28 2.40378 0.00007 0.00532 0.00913 0.01445 2.41823 D29 -0.73732 0.00004 0.00708 0.00323 0.01032 -0.72700 D30 0.26029 0.00006 0.00472 0.00988 0.01460 0.27490 D31 -2.88081 0.00002 0.00648 0.00399 0.01048 -2.87033 D32 -1.76998 0.00007 0.00560 0.01028 0.01587 -1.75411 D33 1.37210 0.00004 0.00736 0.00438 0.01174 1.38384 D34 3.14107 0.00004 -0.00188 0.00629 0.00440 -3.13771 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.14111 -0.00004 0.00188 -0.00629 -0.00441 3.13767 D38 0.73724 -0.00004 -0.00709 -0.00323 -0.01033 0.72691 D39 -1.37219 -0.00004 -0.00736 -0.00439 -0.01175 -1.38394 D40 2.88075 -0.00002 -0.00648 -0.00399 -0.01048 2.87027 D41 -2.40390 -0.00007 -0.00532 -0.00913 -0.01446 -2.41836 D42 1.76985 -0.00007 -0.00560 -0.01028 -0.01587 1.75398 D43 -0.26039 -0.00006 -0.00472 -0.00989 -0.01461 -0.27500 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029361 0.001800 NO RMS Displacement 0.007907 0.001200 NO Predicted change in Energy=-6.962812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250892 -0.767044 -0.088875 2 1 0 1.518712 -1.121136 -1.103529 3 1 0 2.048216 -1.136728 0.581957 4 6 0 1.246867 0.773635 -0.088830 5 1 0 2.042022 1.147439 0.582295 6 1 0 1.513193 1.129170 -1.103373 7 6 0 -0.085888 -1.414275 0.318504 8 1 0 -0.095931 -2.474616 0.005215 9 1 0 -0.171926 -1.421293 1.425870 10 6 0 -1.259376 -0.672185 -0.249862 11 1 0 -2.074449 -1.269848 -0.641988 12 6 0 -1.262910 0.665422 -0.250058 13 1 0 -2.081133 1.258649 -0.642363 14 6 0 -0.093398 1.413892 0.318135 15 1 0 -0.179602 1.420857 1.425491 16 1 0 -0.109024 2.474054 0.004467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107534 0.000000 3 H 1.105625 1.766771 0.000000 4 C 1.540684 2.166488 2.177523 0.000000 5 H 2.177522 2.874420 2.284176 1.105626 0.000000 6 H 2.166480 2.250312 2.874174 1.107533 1.766768 7 C 1.540080 2.163989 2.168141 2.594053 3.340654 8 H 2.176829 2.380817 2.592284 3.516118 4.245367 9 H 2.178739 3.057157 2.392111 3.020762 3.494506 10 C 2.517213 2.940761 3.442076 2.897859 3.860408 11 H 3.408319 3.625733 4.302572 3.938648 4.928233 12 C 2.897782 3.414326 3.860512 2.517278 3.442053 13 H 3.938549 4.339923 4.928317 3.408405 4.302623 14 C 2.594080 3.323611 3.340924 1.540084 2.168132 15 H 3.021013 3.967611 3.495134 2.178733 2.391934 16 H 3.516077 4.099093 4.245577 2.176825 2.592448 6 7 8 9 10 6 H 0.000000 7 C 3.323839 0.000000 8 H 4.099453 1.105700 0.000000 9 H 3.967563 1.110725 1.770176 0.000000 10 C 3.414748 1.500271 2.160422 2.133492 0.000000 11 H 4.340431 2.213093 2.405176 2.813995 1.084116 12 C 2.941081 2.456376 3.359589 2.890218 1.337612 13 H 3.626083 3.471137 4.277575 3.886483 2.134822 14 C 2.163998 2.828177 3.901079 3.044917 2.456389 15 H 3.057088 3.045024 4.147154 2.842160 2.890250 16 H 2.380674 3.901058 4.948687 4.147056 3.359586 11 12 13 14 15 11 H 0.000000 12 C 2.134824 0.000000 13 H 2.528506 1.084117 0.000000 14 C 3.471147 1.500270 2.213086 0.000000 15 H 3.886490 2.133472 2.813921 1.110728 0.000000 16 H 4.277569 2.160414 2.405164 1.105701 1.770174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769940 -1.214299 -0.176107 2 1 0 -1.124575 -1.413425 -1.206260 3 1 0 -1.141520 -2.053494 0.440404 4 6 0 0.770744 -1.213852 -0.175917 5 1 0 1.142656 -2.052624 0.440974 6 1 0 1.125738 -1.413137 -1.205914 7 6 0 -1.414106 0.094019 0.319071 8 1 0 -2.474397 0.127269 0.007220 9 1 0 -1.421009 0.106451 1.429705 10 6 0 -0.669259 1.300893 -0.170286 11 1 0 -1.265004 2.141556 -0.507452 12 6 0 0.668352 1.301336 -0.170352 13 1 0 1.263502 2.142397 -0.507581 14 6 0 1.414071 0.094990 0.318979 15 1 0 1.421151 0.107557 1.429613 16 1 0 2.474289 0.128928 0.006954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100477 4.6013664 2.5814642 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 146.4775874285 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000004 Ang= 0.04 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) = -0.177977970728E-02 A.U. after 9 cycles NFock= 8 Conv=0.93D-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 -0.000054497 -0.000017665 0.000005543 2 1 -0.000003590 -0.000033225 -0.000047575 3 1 0.000053803 -0.000024599 0.000041355 4 6 -0.000054553 0.000017479 0.000005557 5 1 0.000053529 0.000024815 0.000041441 6 1 -0.000003646 0.000033214 -0.000047458 7 6 0.000089221 0.000154832 -0.000018050 8 1 0.000029661 -0.000153372 -0.000080590 9 1 -0.000050138 -0.000002724 0.000103257 10 6 0.000029145 0.000033545 0.000037240 11 1 -0.000093335 -0.000069605 -0.000041275 12 6 0.000029433 -0.000033311 0.000037386 13 1 -0.000093668 0.000069061 -0.000041246 14 6 0.000089882 -0.000154497 -0.000018105 15 1 -0.000050128 0.000002553 0.000103242 16 1 0.000028882 0.000153499 -0.000080721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154832 RMS 0.000066728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169669 RMS 0.000042015 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= -7.55D-06 DEPred=-6.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9496D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28577 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37238 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96418707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06459 -0.00605 -0.05854 Iteration 1 RMS(Cart)= 0.00132599 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R2 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R5 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R6 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R7 2.91034 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R8 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R10 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R11 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R12 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R13 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R14 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A3 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A4 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A5 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A6 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A7 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A8 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A9 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A12 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A13 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91287 A14 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A15 1.95072 0.00002 0.00031 0.00020 0.00050 1.95122 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A18 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A19 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A20 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09101 A21 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A22 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A23 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A24 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A25 1.95079 0.00002 0.00031 0.00020 0.00051 1.95129 A26 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A27 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A28 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A29 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 -2.01398 -0.00001 0.00012 -0.00006 0.00006 -2.01392 D2 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D3 2.12315 -0.00001 0.00010 -0.00025 -0.00015 2.12299 D4 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D5 2.01329 0.00001 -0.00012 0.00004 -0.00008 2.01320 D6 -2.14640 0.00000 -0.00002 -0.00020 -0.00022 -2.14662 D7 2.14573 0.00000 0.00002 0.00018 0.00020 2.14592 D8 -2.12383 0.00001 -0.00010 0.00023 0.00013 -2.12371 D9 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D10 0.72105 -0.00001 -0.00119 -0.00072 -0.00191 0.71913 D11 2.74382 0.00000 -0.00129 -0.00058 -0.00188 2.74194 D12 -1.43677 0.00000 -0.00119 -0.00043 -0.00162 -1.43839 D13 -1.28474 0.00000 -0.00110 -0.00060 -0.00170 -1.28644 D14 0.73804 0.00001 -0.00120 -0.00046 -0.00167 0.73637 D15 2.84064 0.00000 -0.00110 -0.00031 -0.00141 2.83922 D16 2.84596 0.00000 -0.00112 -0.00079 -0.00191 2.84405 D17 -1.41445 0.00001 -0.00123 -0.00065 -0.00188 -1.41632 D18 0.68815 0.00000 -0.00112 -0.00050 -0.00162 0.68653 D19 -0.68767 0.00000 0.00112 0.00052 0.00164 -0.68603 D20 1.41493 -0.00001 0.00123 0.00067 0.00189 1.41683 D21 -2.84550 0.00000 0.00112 0.00081 0.00193 -2.84357 D22 -2.84015 0.00000 0.00110 0.00033 0.00143 -2.83872 D23 -0.73755 -0.00001 0.00120 0.00048 0.00168 -0.73587 D24 1.28520 0.00000 0.00110 0.00062 0.00172 1.28692 D25 1.43726 0.00000 0.00119 0.00045 0.00164 1.43890 D26 -2.74333 0.00000 0.00130 0.00060 0.00190 -2.74143 D27 -0.72057 0.00001 0.00119 0.00074 0.00193 -0.71864 D28 2.41823 -0.00001 0.00131 0.00038 0.00169 2.41992 D29 -0.72700 0.00000 0.00117 0.00055 0.00173 -0.72527 D30 0.27490 0.00002 0.00128 0.00090 0.00218 0.27708 D31 -2.87033 0.00003 0.00114 0.00107 0.00222 -2.86812 D32 -1.75411 0.00002 0.00143 0.00089 0.00231 -1.75180 D33 1.38384 0.00003 0.00128 0.00106 0.00235 1.38619 D34 -3.13771 -0.00001 0.00015 -0.00019 -0.00004 -3.13775 D35 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13767 0.00001 -0.00015 0.00018 0.00004 3.13770 D38 0.72691 0.00000 -0.00117 -0.00056 -0.00173 0.72518 D39 -1.38394 -0.00003 -0.00129 -0.00107 -0.00235 -1.38629 D40 2.87027 -0.00003 -0.00114 -0.00108 -0.00222 2.86805 D41 -2.41836 0.00001 -0.00131 -0.00038 -0.00170 -2.42005 D42 1.75398 -0.00002 -0.00143 -0.00089 -0.00232 1.75166 D43 -0.27500 -0.00002 -0.00128 -0.00090 -0.00218 -0.27718 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.278861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251050 -0.767081 -0.088467 2 1 0 1.519486 -1.121168 -1.103051 3 1 0 2.048122 -1.136787 0.582851 4 6 0 1.247027 0.773673 -0.088416 5 1 0 2.041922 1.147490 0.583208 6 1 0 1.513982 1.129214 -1.102881 7 6 0 -0.085756 -1.414800 0.317857 8 1 0 -0.095439 -2.474767 0.002386 9 1 0 -0.172114 -1.423921 1.425335 10 6 0 -1.259685 -0.672209 -0.249130 11 1 0 -2.075408 -1.269833 -0.640496 12 6 0 -1.263220 0.665442 -0.249328 13 1 0 -2.082091 1.258625 -0.640875 14 6 0 -0.093270 1.414418 0.317484 15 1 0 -0.179809 1.423490 1.424951 16 1 0 -0.108532 2.474205 0.001627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107617 0.000000 3 H 1.105746 1.766908 0.000000 4 C 1.540759 2.166597 2.177662 0.000000 5 H 2.177661 2.874581 2.284285 1.105747 0.000000 6 H 2.166588 2.250388 2.874327 1.107616 1.766905 7 C 1.540029 2.163793 2.168167 2.594375 3.341071 8 H 2.176575 2.379538 2.592678 3.516080 4.245752 9 H 2.179090 3.057107 2.392002 3.022387 3.496181 10 C 2.517659 2.941860 3.442326 2.898277 3.860660 11 H 3.409225 3.627578 4.303228 3.939452 4.928823 12 C 2.898198 3.415299 3.860768 2.517726 3.442302 13 H 3.939349 4.341472 4.928911 3.409313 4.303280 14 C 2.594404 3.323868 3.341351 1.540034 2.168157 15 H 3.022647 3.969091 3.496831 2.179083 2.391818 16 H 3.516037 4.098471 4.245968 2.176570 2.592849 6 7 8 9 10 6 H 0.000000 7 C 3.324104 0.000000 8 H 4.098844 1.105959 0.000000 9 H 3.969042 1.110878 1.770577 0.000000 10 C 3.415735 1.500341 2.160543 2.133474 0.000000 11 H 4.341998 2.213180 2.405294 2.813170 1.084308 12 C 2.942191 2.456730 3.359759 2.891443 1.337656 13 H 3.627939 3.471559 4.277709 3.887582 2.134933 14 C 2.163802 2.829227 3.901929 3.047903 2.456743 15 H 3.057035 3.048015 4.150569 2.847422 2.891476 16 H 2.379389 3.901907 4.948990 4.150467 3.359756 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471569 1.500341 2.213173 0.000000 15 H 3.887590 2.133454 2.813094 1.110880 0.000000 16 H 4.277703 2.160534 2.405282 1.105961 1.770574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769963 -1.214516 -0.175640 2 1 0 -1.124592 -1.414416 -1.205735 3 1 0 -1.141555 -2.053406 0.441496 4 6 0 0.770796 -1.214053 -0.175443 5 1 0 1.142730 -2.052504 0.442085 6 1 0 1.125796 -1.414118 -1.205376 7 6 0 -1.414632 0.093964 0.318295 8 1 0 -2.474551 0.126940 0.004238 9 1 0 -1.423637 0.106876 1.429061 10 6 0 -0.669297 1.301123 -0.169832 11 1 0 -1.265011 2.142327 -0.506321 12 6 0 0.668358 1.301582 -0.169900 13 1 0 1.263456 2.143198 -0.506454 14 6 0 1.414595 0.094971 0.318200 15 1 0 1.423784 0.108022 1.428966 16 1 0 2.474439 0.128657 0.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 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 146.4656784682 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Product_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000006 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) = -0.178023359823E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-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 -0.000037894 0.000024856 0.000007963 2 1 0.000002338 -0.000003549 -0.000015797 3 1 0.000009018 0.000004323 0.000006876 4 6 -0.000037719 -0.000025021 0.000008022 5 1 0.000008953 -0.000004303 0.000006997 6 1 0.000002445 0.000003558 -0.000015703 7 6 0.000017223 0.000095081 -0.000000508 8 1 0.000002576 -0.000051269 -0.000024138 9 1 -0.000019083 0.000004921 0.000014328 10 6 0.000050239 0.000060972 0.000013034 11 1 -0.000024732 -0.000017117 -0.000001886 12 6 0.000050667 -0.000060624 0.000013265 13 1 -0.000024829 0.000016994 -0.000001872 14 6 0.000017562 -0.000095140 -0.000000675 15 1 -0.000019064 -0.000004974 0.000014338 16 1 0.000002298 0.000051291 -0.000024244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095140 RMS 0.000030968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067743 RMS 0.000016174 Search for a local minimum. Step number 4 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 4 DE= -4.54D-07 DEPred=-4.28D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27429 0.28298 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34538 0.35495 Eigenvalues --- 0.35964 0.58164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32991834D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14552 -0.08958 -0.14299 0.08704 Iteration 1 RMS(Cart)= 0.00016696 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R2 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R6 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R8 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R9 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R12 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R13 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R14 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R15 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.89689 0.00001 0.00001 0.00000 0.00000 1.89690 A3 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A4 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A5 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A6 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A7 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A8 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A9 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A12 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A13 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A14 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A15 1.95122 0.00001 0.00004 0.00004 0.00008 1.95130 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A18 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A19 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A20 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A21 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A22 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A23 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A24 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A25 1.95129 0.00001 0.00004 0.00004 0.00008 1.95138 A26 1.91129 0.00001 0.00011 0.00007 0.00018 1.91147 A27 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A28 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A29 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 D1 -2.01392 0.00000 -0.00001 -0.00001 -0.00002 -2.01394 D2 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 D3 2.12299 0.00000 -0.00001 -0.00002 -0.00003 2.12297 D4 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D5 2.01320 0.00000 0.00001 -0.00002 -0.00001 2.01319 D6 -2.14662 0.00000 0.00000 -0.00002 -0.00002 -2.14665 D7 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 D8 -2.12371 0.00000 0.00001 -0.00001 0.00000 -2.12371 D9 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00036 D10 0.71913 0.00000 -0.00019 -0.00001 -0.00020 0.71893 D11 2.74194 0.00001 -0.00013 0.00006 -0.00007 2.74187 D12 -1.43839 0.00000 -0.00007 -0.00003 -0.00010 -1.43849 D13 -1.28644 -0.00001 -0.00021 -0.00004 -0.00025 -1.28669 D14 0.73637 0.00000 -0.00016 0.00004 -0.00012 0.73626 D15 2.83922 0.00000 -0.00009 -0.00006 -0.00015 2.83908 D16 2.84405 0.00000 -0.00018 -0.00002 -0.00020 2.84385 D17 -1.41632 0.00001 -0.00013 0.00006 -0.00007 -1.41639 D18 0.68653 0.00001 -0.00007 -0.00004 -0.00010 0.68643 D19 -0.68603 -0.00001 0.00007 0.00005 0.00012 -0.68590 D20 1.41683 -0.00001 0.00013 -0.00004 0.00009 1.41692 D21 -2.84357 0.00000 0.00019 0.00003 0.00022 -2.84335 D22 -2.83872 0.00000 0.00010 0.00007 0.00017 -2.83855 D23 -0.73587 0.00000 0.00016 -0.00002 0.00014 -0.73573 D24 1.28692 0.00001 0.00021 0.00005 0.00027 1.28718 D25 1.43890 0.00000 0.00007 0.00005 0.00012 1.43903 D26 -2.74143 -0.00001 0.00014 -0.00004 0.00009 -2.74134 D27 -0.71864 0.00000 0.00019 0.00003 0.00022 -0.71842 D28 2.41992 0.00000 0.00049 -0.00013 0.00035 2.42028 D29 -0.72527 -0.00001 0.00008 0.00005 0.00013 -0.72515 D30 0.27708 0.00000 0.00063 -0.00014 0.00049 0.27756 D31 -2.86812 0.00000 0.00022 0.00004 0.00026 -2.86786 D32 -1.75180 0.00001 0.00063 -0.00011 0.00052 -1.75128 D33 1.38619 0.00000 0.00022 0.00008 0.00029 1.38648 D34 -3.13775 0.00001 0.00044 -0.00020 0.00024 -3.13751 D35 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.13770 -0.00001 -0.00044 0.00020 -0.00025 3.13746 D38 0.72518 0.00001 -0.00008 -0.00005 -0.00013 0.72505 D39 -1.38629 0.00000 -0.00022 -0.00008 -0.00030 -1.38659 D40 2.86805 0.00000 -0.00022 -0.00005 -0.00026 2.86779 D41 -2.42005 0.00000 -0.00049 0.00013 -0.00036 -2.42041 D42 1.75166 -0.00001 -0.00063 0.00010 -0.00053 1.75113 D43 -0.27718 0.00000 -0.00063 0.00014 -0.00049 -0.27767 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.682488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1057 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1076 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9344 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6838 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.5178 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6462 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.9605 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.7281 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.646 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6832 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7297 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9341 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.9593 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.5182 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.5991 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.5098 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.7967 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,10) 111.0829 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6621 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8871 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8063 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3062 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3059 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8074 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8864 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.8009 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5088 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5984 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6604 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0822 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0107 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3892 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.021 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 121.6386 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0202 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.348 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -122.9924 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 122.9524 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -121.6793 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0198 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 41.2033 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 157.1019 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -82.4135 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -73.7076 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 42.191 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 162.6756 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 162.9521 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -81.1493 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 39.3353 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) -39.3065 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 81.1781 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -162.9247 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -162.6469 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) -42.1623 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 73.7349 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 82.443 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -157.0724 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -41.1753 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 138.6513 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -41.5551 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 15.8753 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -164.3311 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -100.3707 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 79.4228 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7799 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0026 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0002 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7771 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) 41.5498 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.4285 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.3274 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) -138.6589 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3627 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -15.8813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251050 -0.767081 -0.088467 2 1 0 1.519486 -1.121168 -1.103051 3 1 0 2.048122 -1.136787 0.582851 4 6 0 1.247027 0.773673 -0.088416 5 1 0 2.041922 1.147490 0.583208 6 1 0 1.513982 1.129214 -1.102881 7 6 0 -0.085756 -1.414800 0.317857 8 1 0 -0.095439 -2.474767 0.002386 9 1 0 -0.172114 -1.423921 1.425335 10 6 0 -1.259685 -0.672209 -0.249130 11 1 0 -2.075408 -1.269833 -0.640496 12 6 0 -1.263220 0.665442 -0.249328 13 1 0 -2.082091 1.258625 -0.640875 14 6 0 -0.093270 1.414418 0.317484 15 1 0 -0.179809 1.423490 1.424951 16 1 0 -0.108532 2.474205 0.001627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107617 0.000000 3 H 1.105746 1.766908 0.000000 4 C 1.540759 2.166597 2.177662 0.000000 5 H 2.177661 2.874581 2.284285 1.105747 0.000000 6 H 2.166588 2.250388 2.874327 1.107616 1.766905 7 C 1.540029 2.163793 2.168167 2.594375 3.341071 8 H 2.176575 2.379538 2.592678 3.516080 4.245752 9 H 2.179090 3.057107 2.392002 3.022387 3.496181 10 C 2.517659 2.941860 3.442326 2.898277 3.860660 11 H 3.409225 3.627578 4.303228 3.939452 4.928823 12 C 2.898198 3.415299 3.860768 2.517726 3.442302 13 H 3.939349 4.341472 4.928911 3.409313 4.303280 14 C 2.594404 3.323868 3.341351 1.540034 2.168157 15 H 3.022647 3.969091 3.496831 2.179083 2.391818 16 H 3.516037 4.098471 4.245968 2.176570 2.592849 6 7 8 9 10 6 H 0.000000 7 C 3.324104 0.000000 8 H 4.098844 1.105959 0.000000 9 H 3.969042 1.110878 1.770577 0.000000 10 C 3.415735 1.500341 2.160543 2.133474 0.000000 11 H 4.341998 2.213180 2.405294 2.813170 1.084308 12 C 2.942191 2.456730 3.359759 2.891443 1.337656 13 H 3.627939 3.471559 4.277709 3.887582 2.134933 14 C 2.163802 2.829227 3.901929 3.047903 2.456743 15 H 3.057035 3.048015 4.150569 2.847422 2.891476 16 H 2.379389 3.901907 4.948990 4.150467 3.359756 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471569 1.500341 2.213173 0.000000 15 H 3.887590 2.133454 2.813094 1.110880 0.000000 16 H 4.277703 2.160534 2.405282 1.105961 1.770574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769963 -1.214516 -0.175640 2 1 0 -1.124592 -1.414416 -1.205735 3 1 0 -1.141555 -2.053406 0.441496 4 6 0 0.770796 -1.214053 -0.175443 5 1 0 1.142730 -2.052504 0.442085 6 1 0 1.125796 -1.414118 -1.205376 7 6 0 -1.414632 0.093964 0.318295 8 1 0 -2.474551 0.126940 0.004238 9 1 0 -1.423637 0.106876 1.429061 10 6 0 -0.669297 1.301123 -0.169832 11 1 0 -1.265011 2.142327 -0.506321 12 6 0 0.668358 1.301582 -0.169900 13 1 0 1.263456 2.143198 -0.506454 14 6 0 1.414595 0.094971 0.318200 15 1 0 1.423784 0.108022 1.428966 16 1 0 2.474439 0.128657 0.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243391 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871823 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243393 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871827 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156155 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865573 0.000000 0.000000 0.000000 14 C 0.000000 4.254795 0.000000 0.000000 15 H 0.000000 0.000000 0.859154 0.000000 16 H 0.000000 0.000000 0.000000 0.871309 Mulliken charges: 1 1 C -0.243391 2 H 0.128177 3 H 0.122203 4 C -0.243393 5 H 0.122204 6 H 0.128173 7 C -0.254794 8 H 0.128690 9 H 0.140849 10 C -0.156160 11 H 0.134428 12 C -0.156155 13 H 0.134427 14 C -0.254795 15 H 0.140846 16 H 0.128691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006990 4 C 0.006984 7 C 0.014745 10 C -0.021732 12 C -0.021728 14 C 0.014742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656784682D+02 E-N=-2.509985898657D+02 KE=-2.116451051696D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C6H10|MAS314|08-Dec-2016| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2510500537,-0.7670809272,-0.0884669323|H,1.5194860 853,-1.1211677314,-1.103050839|H,2.0481216775,-1.1367870872,0.58285075 58|C,1.2470267356,0.7736732799,-0.088415936|H,2.0419216377,1.147489556 6,0.5832084921|H,1.5139821495,1.1292136811,-1.1028812466|C,-0.08575648 1,-1.414799793,0.3178567111|H,-0.0954385797,-2.4747669495,0.0023855299 |H,-0.1721143127,-1.4239207089,1.4253349869|C,-1.2596853775,-0.6722091 73,-0.2491295041|H,-2.0754077061,-1.2698327276,-0.6404956932|C,-1.2632 195664,0.6654417822,-0.2493281769|H,-2.0820913246,1.2586253409,-0.6408 754637|C,-0.0932704134,1.4144176589,0.3174842269|H,-0.1798093825,1.423 4903906,1.4249510443|H,-0.1085321952,2.4742054075,0.0016270447||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.065e-009|RMSF=3.097e -005|Dipole=0.1779298,0.0005109,0.0979145|PG=C01 [X(C6H10)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 12:44:56 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Product_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2510500537,-0.7670809272,-0.0884669323 H,0,1.5194860853,-1.1211677314,-1.103050839 H,0,2.0481216775,-1.1367870872,0.5828507558 C,0,1.2470267356,0.7736732799,-0.088415936 H,0,2.0419216377,1.1474895566,0.5832084921 H,0,1.5139821495,1.1292136811,-1.1028812466 C,0,-0.085756481,-1.414799793,0.3178567111 H,0,-0.0954385797,-2.4747669495,0.0023855299 H,0,-0.1721143127,-1.4239207089,1.4253349869 C,0,-1.2596853775,-0.672209173,-0.2491295041 H,0,-2.0754077061,-1.2698327276,-0.6404956932 C,0,-1.2632195664,0.6654417822,-0.2493281769 H,0,-2.0820913246,1.2586253409,-0.6408754637 C,0,-0.0932704134,1.4144176589,0.3174842269 H,0,-0.1798093825,1.4234903906,1.4249510443 H,0,-0.1085321952,2.4742054075,0.0016270447 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1057 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1057 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1076 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3377 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.5003 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9344 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6838 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.5178 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6462 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.9605 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 114.7281 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.646 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.6832 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 114.7297 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9341 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.9593 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.5182 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.5991 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.5098 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 111.7967 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.0111 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 111.0829 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.6621 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 116.8871 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.8063 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 123.3062 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 123.3059 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.8074 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 116.8864 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 111.8009 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.5088 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.5984 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.6604 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 111.0822 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.0107 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -115.3892 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.021 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 121.6386 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0202 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 115.348 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -122.9924 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 122.9524 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) -121.6793 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0198 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 41.2033 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 157.1019 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -82.4135 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -73.7076 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 42.191 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 162.6756 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 162.9521 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -81.1493 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 39.3353 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) -39.3065 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) 81.1781 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) -162.9247 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) -162.6469 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) -42.1623 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 73.7349 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) 82.443 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) -157.0724 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) -41.1753 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 138.6513 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) -41.5551 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 15.8753 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -164.3311 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -100.3707 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 79.4228 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) -179.7799 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0026 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) 179.7771 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) 41.5498 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) -79.4285 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) 164.3274 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) -138.6589 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 100.3627 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -15.8813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251050 -0.767081 -0.088467 2 1 0 1.519486 -1.121168 -1.103051 3 1 0 2.048122 -1.136787 0.582851 4 6 0 1.247027 0.773673 -0.088416 5 1 0 2.041922 1.147490 0.583208 6 1 0 1.513982 1.129214 -1.102881 7 6 0 -0.085756 -1.414800 0.317857 8 1 0 -0.095439 -2.474767 0.002386 9 1 0 -0.172114 -1.423921 1.425335 10 6 0 -1.259685 -0.672209 -0.249130 11 1 0 -2.075408 -1.269833 -0.640496 12 6 0 -1.263220 0.665442 -0.249328 13 1 0 -2.082091 1.258625 -0.640875 14 6 0 -0.093270 1.414418 0.317484 15 1 0 -0.179809 1.423490 1.424951 16 1 0 -0.108532 2.474205 0.001627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107617 0.000000 3 H 1.105746 1.766908 0.000000 4 C 1.540759 2.166597 2.177662 0.000000 5 H 2.177661 2.874581 2.284285 1.105747 0.000000 6 H 2.166588 2.250388 2.874327 1.107616 1.766905 7 C 1.540029 2.163793 2.168167 2.594375 3.341071 8 H 2.176575 2.379538 2.592678 3.516080 4.245752 9 H 2.179090 3.057107 2.392002 3.022387 3.496181 10 C 2.517659 2.941860 3.442326 2.898277 3.860660 11 H 3.409225 3.627578 4.303228 3.939452 4.928823 12 C 2.898198 3.415299 3.860768 2.517726 3.442302 13 H 3.939349 4.341472 4.928911 3.409313 4.303280 14 C 2.594404 3.323868 3.341351 1.540034 2.168157 15 H 3.022647 3.969091 3.496831 2.179083 2.391818 16 H 3.516037 4.098471 4.245968 2.176570 2.592849 6 7 8 9 10 6 H 0.000000 7 C 3.324104 0.000000 8 H 4.098844 1.105959 0.000000 9 H 3.969042 1.110878 1.770577 0.000000 10 C 3.415735 1.500341 2.160543 2.133474 0.000000 11 H 4.341998 2.213180 2.405294 2.813170 1.084308 12 C 2.942191 2.456730 3.359759 2.891443 1.337656 13 H 3.627939 3.471559 4.277709 3.887582 2.134933 14 C 2.163802 2.829227 3.901929 3.047903 2.456743 15 H 3.057035 3.048015 4.150569 2.847422 2.891476 16 H 2.379389 3.901907 4.948990 4.150467 3.359756 11 12 13 14 15 11 H 0.000000 12 C 2.134935 0.000000 13 H 2.528467 1.084309 0.000000 14 C 3.471569 1.500341 2.213173 0.000000 15 H 3.887590 2.133454 2.813094 1.110880 0.000000 16 H 4.277703 2.160534 2.405282 1.105961 1.770574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769963 -1.214516 -0.175640 2 1 0 -1.124592 -1.414416 -1.205735 3 1 0 -1.141555 -2.053406 0.441496 4 6 0 0.770796 -1.214053 -0.175443 5 1 0 1.142730 -2.052504 0.442085 6 1 0 1.125796 -1.414118 -1.205376 7 6 0 -1.414632 0.093964 0.318295 8 1 0 -2.474551 0.126940 0.004238 9 1 0 -1.423637 0.106876 1.429061 10 6 0 -0.669297 1.301123 -0.169832 11 1 0 -1.265011 2.142327 -0.506321 12 6 0 0.668358 1.301582 -0.169900 13 1 0 1.263456 2.143198 -0.506454 14 6 0 1.414595 0.094971 0.318200 15 1 0 1.423784 0.108022 1.428966 16 1 0 2.474439 0.128657 0.003963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008556 2.5802371 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 146.4656784682 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\mas314\!THIS IS COMPUTATIONJAL TRANSITON SRUXHTERIER\Exercise1\Product_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) = -0.178023359766E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.243391 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871823 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877797 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243393 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871827 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156155 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865573 0.000000 0.000000 0.000000 14 C 0.000000 4.254795 0.000000 0.000000 15 H 0.000000 0.000000 0.859154 0.000000 16 H 0.000000 0.000000 0.000000 0.871309 Mulliken charges: 1 1 C -0.243391 2 H 0.128177 3 H 0.122203 4 C -0.243393 5 H 0.122204 6 H 0.128173 7 C -0.254794 8 H 0.128690 9 H 0.140849 10 C -0.156160 11 H 0.134428 12 C -0.156155 13 H 0.134427 14 C -0.254795 15 H 0.140846 16 H 0.128691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006990 4 C 0.006984 7 C 0.014745 10 C -0.021732 12 C -0.021728 14 C 0.014742 APT charges: 1 1 C -0.218682 2 H 0.116736 3 H 0.111873 4 C -0.218683 5 H 0.111869 6 H 0.116735 7 C -0.271748 8 H 0.129018 9 H 0.129669 10 C -0.143343 11 H 0.146465 12 C -0.143329 13 H 0.146463 14 C -0.271755 15 H 0.129667 16 H 0.129019 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009926 4 C 0.009921 7 C -0.013060 10 C 0.003121 12 C 0.003134 14 C -0.013069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656784682D+02 E-N=-2.509985898640D+02 KE=-2.116451051726D+01 Exact polarizability: 57.668 0.007 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.005 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.2570 -2.4352 -0.8345 -0.0043 0.2568 0.6625 Low frequencies --- 3.2217 170.1315 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166755 2.1082860 5.5104639 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -43.2562 170.1315 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.14 0.00 -0.03 0.06 0.05 0.02 0.00 2 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 0.07 0.00 0.00 3 1 0.17 0.08 0.41 0.02 0.04 0.17 0.05 0.03 0.01 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 0.05 -0.02 0.00 5 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 0.05 -0.03 -0.01 6 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 0.07 0.00 0.00 7 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 8 1 0.01 0.00 -0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 9 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 10 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 0.07 0.19 11 1 0.04 0.00 -0.08 0.03 0.11 0.23 0.01 0.18 0.45 12 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 13 1 0.04 0.00 0.08 -0.03 0.11 0.23 0.01 -0.18 -0.45 14 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 -0.04 -0.01 0.03 15 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 -0.33 0.09 0.04 16 1 0.01 0.00 0.18 0.00 0.00 -0.41 0.04 -0.01 0.31 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 2 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 3 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 4 6 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 5 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 6 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 7 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 8 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 9 1 0.38 -0.01 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 10 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 11 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 12 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 13 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 14 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 15 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 16 1 -0.15 -0.02 0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 7 8 9 A A A Frequencies -- 746.6215 776.8241 910.6714 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 2 1 0.22 0.34 -0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 3 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 4 6 -0.02 -0.04 0.06 0.01 0.02 0.04 0.08 -0.10 0.03 5 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 6 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 7 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 8 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 9 1 -0.19 0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 10 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 11 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 12 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 13 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 14 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 15 1 0.19 0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 16 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 0.20 0.15 0.33 10 11 12 A A A Frequencies -- 913.0246 939.2884 987.4065 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 2 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 3 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 4 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 5 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 6 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 7 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 8 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 9 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 10 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 11 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 12 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 13 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 14 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 15 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 16 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4737 1048.8269 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 -0.04 0.02 0.01 0.01 -0.04 -0.12 2 1 -0.14 -0.08 0.04 0.10 0.00 -0.03 -0.04 -0.30 -0.01 3 1 -0.21 0.32 0.19 -0.31 0.18 0.05 0.23 0.02 0.10 4 6 -0.03 -0.11 0.04 0.04 0.02 0.01 0.01 0.04 0.12 5 1 -0.21 -0.32 -0.19 0.31 0.18 0.05 0.23 -0.02 -0.10 6 1 -0.14 0.08 -0.04 -0.10 0.00 -0.03 -0.04 0.30 0.01 7 6 0.13 -0.02 -0.01 0.10 0.08 -0.04 -0.01 0.03 0.14 8 1 0.15 -0.02 -0.22 0.12 0.48 -0.11 0.07 0.22 -0.15 9 1 -0.10 -0.03 -0.01 0.08 -0.09 -0.02 -0.27 -0.23 0.09 10 6 -0.05 -0.08 -0.02 0.04 -0.14 0.04 -0.01 0.02 -0.11 11 1 -0.30 -0.16 0.21 0.21 -0.01 0.03 0.13 0.21 0.14 12 6 -0.05 0.08 0.02 -0.04 -0.14 0.04 -0.01 -0.02 0.11 13 1 -0.30 0.16 -0.21 -0.21 -0.01 0.03 0.13 -0.21 -0.14 14 6 0.13 0.02 0.01 -0.10 0.08 -0.04 -0.01 -0.03 -0.14 15 1 -0.10 0.03 0.01 -0.08 -0.09 -0.02 -0.27 0.23 -0.09 16 1 0.15 0.02 0.22 -0.12 0.48 -0.11 0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7041 1143.1412 1157.8393 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.01 0.00 0.06 0.01 -0.06 0.04 2 1 0.17 -0.09 -0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 3 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 4 6 0.02 0.03 0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 5 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 6 1 -0.17 -0.09 -0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 7 6 -0.02 -0.05 0.02 0.01 0.02 -0.04 0.00 0.04 0.03 8 1 0.00 0.31 -0.01 0.01 0.50 -0.01 0.01 0.18 -0.01 9 1 -0.05 -0.52 0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 10 6 0.00 0.04 -0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 11 1 -0.25 -0.07 0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 12 6 0.00 0.04 -0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 13 1 0.25 -0.07 0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 14 6 0.02 -0.05 0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 15 1 0.06 -0.52 0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 16 1 0.00 0.31 -0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2745 1173.3468 1177.0888 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 2 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 3 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 4 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 5 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 6 1 -0.26 -0.24 -0.08 -0.01 0.02 0.02 -0.06 0.01 0.02 7 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 8 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 9 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 10 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 11 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.29 -0.21 0.05 12 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 13 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 14 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 15 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 16 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 22 23 24 A A A Frequencies -- 1240.6959 1258.4828 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 2 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 3 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 4 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 5 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 6 1 -0.39 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 7 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 8 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 9 1 0.00 0.30 0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 10 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 11 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 12 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 13 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 14 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 15 1 0.00 0.30 0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 16 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 25 26 27 A A A Frequencies -- 1277.9467 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 -0.04 0.02 0.01 -0.02 -0.05 -0.02 2 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 0.29 0.36 -0.19 3 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 4 6 0.03 -0.05 -0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 5 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 6 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 -0.29 0.36 -0.19 7 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 8 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 9 1 0.28 0.03 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 0.01 0.01 15 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 16 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5483 1322.9228 1339.9968 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 2 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 3 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 4 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 5 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 6 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 7 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 8 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 9 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 10 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 11 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 12 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 13 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 14 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 15 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2610 2655.9741 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 3 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 4 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 6 1 -0.32 -0.18 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 7 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 8 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 9 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 10 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 11 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.01 0.01 12 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 13 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.02 -0.01 14 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 15 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 16 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1257 94.2640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.09 0.05 0.24 0.07 0.05 0.20 0.15 0.10 0.39 3 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 6 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 7 6 0.03 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 8 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 9 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 14 6 -0.03 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 16 1 0.37 0.01 -0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9558 2741.0030 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6592 43.8212 35.2431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 2 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 3 1 0.16 0.38 -0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 4 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 5 1 0.16 -0.38 0.29 0.02 -0.05 0.04 -0.15 0.35 -0.27 6 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 7 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 8 1 0.11 -0.01 0.03 -0.50 0.01 -0.16 -0.12 0.00 -0.04 9 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 14 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 16 1 0.11 0.01 -0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4810 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0369 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 6 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 8 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 9 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 11 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 12 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 13 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 14 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 15 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 -0.49 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58138 392.26208 699.44781 X -0.00456 0.99999 0.00000 Y 0.99998 0.00456 -0.00316 Z 0.00316 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631268D-49 -49.199786 -113.286694 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184074D-61 -61.735007 -142.150106 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037894 0.000024856 0.000007963 2 1 0.000002338 -0.000003549 -0.000015797 3 1 0.000009018 0.000004323 0.000006876 4 6 -0.000037719 -0.000025021 0.000008022 5 1 0.000008953 -0.000004303 0.000006997 6 1 0.000002445 0.000003558 -0.000015703 7 6 0.000017224 0.000095081 -0.000000508 8 1 0.000002576 -0.000051269 -0.000024139 9 1 -0.000019082 0.000004921 0.000014328 10 6 0.000050238 0.000060972 0.000013035 11 1 -0.000024732 -0.000017117 -0.000001886 12 6 0.000050667 -0.000060624 0.000013265 13 1 -0.000024829 0.000016994 -0.000001872 14 6 0.000017562 -0.000095140 -0.000000675 15 1 -0.000019064 -0.000004974 0.000014338 16 1 0.000002298 0.000051291 -0.000024244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095140 RMS 0.000030968 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067743 RMS 0.000016174 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D2 D5 D1 D8 D3 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D4 D7 D6 D9 D26 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16987 Angle between quadratic step and forces= 70.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017920 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R2 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R6 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R7 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R8 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R9 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R12 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R13 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R14 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R15 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A2 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A3 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A4 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A5 1.90172 0.00001 0.00000 0.00008 0.00008 1.90179 A6 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A7 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A8 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A9 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.90170 0.00001 0.00000 0.00006 0.00006 1.90175 A12 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A13 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A14 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A15 1.95122 0.00001 0.00000 0.00002 0.00002 1.95124 A16 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A17 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93873 A18 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A19 2.04007 0.00000 0.00000 0.00001 0.00001 2.04007 A20 2.09101 0.00000 0.00000 -0.00005 -0.00005 2.09096 A21 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A22 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A23 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A24 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A25 1.95129 0.00001 0.00000 0.00009 0.00009 1.95139 A26 1.91129 0.00001 0.00000 0.00019 0.00019 1.91147 A27 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91276 A28 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A29 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A30 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 D1 -2.01392 0.00000 0.00000 -0.00033 -0.00033 -2.01425 D2 -0.00037 0.00000 0.00000 -0.00036 -0.00036 -0.00073 D3 2.12299 0.00000 0.00000 -0.00035 -0.00035 2.12264 D4 -0.00035 0.00000 0.00000 -0.00035 -0.00035 -0.00070 D5 2.01320 0.00000 0.00000 -0.00038 -0.00038 2.01282 D6 -2.14662 0.00000 0.00000 -0.00037 -0.00037 -2.14699 D7 2.14592 0.00000 0.00000 -0.00032 -0.00032 2.14560 D8 -2.12371 0.00000 0.00000 -0.00035 -0.00035 -2.12405 D9 -0.00035 0.00000 0.00000 -0.00034 -0.00034 -0.00069 D10 0.71913 0.00000 0.00000 0.00020 0.00020 0.71933 D11 2.74194 0.00001 0.00000 0.00032 0.00032 2.74227 D12 -1.43839 0.00000 0.00000 0.00029 0.00029 -1.43810 D13 -1.28644 -0.00001 0.00000 0.00016 0.00016 -1.28628 D14 0.73637 0.00000 0.00000 0.00028 0.00028 0.73665 D15 2.83922 0.00000 0.00000 0.00025 0.00025 2.83947 D16 2.84405 0.00000 0.00000 0.00019 0.00019 2.84425 D17 -1.41632 0.00001 0.00000 0.00032 0.00032 -1.41600 D18 0.68653 0.00001 0.00000 0.00029 0.00029 0.68682 D19 -0.68603 -0.00001 0.00000 0.00021 0.00021 -0.68582 D20 1.41683 -0.00001 0.00000 0.00018 0.00018 1.41700 D21 -2.84357 0.00000 0.00000 0.00028 0.00028 -2.84330 D22 -2.83872 0.00000 0.00000 0.00025 0.00025 -2.83848 D23 -0.73587 0.00000 0.00000 0.00021 0.00021 -0.73566 D24 1.28692 0.00001 0.00000 0.00031 0.00031 1.28723 D25 1.43890 0.00000 0.00000 0.00022 0.00022 1.43912 D26 -2.74143 -0.00001 0.00000 0.00018 0.00018 -2.74125 D27 -0.71864 0.00000 0.00000 0.00028 0.00028 -0.71836 D28 2.41992 0.00000 0.00000 0.00017 0.00017 2.42010 D29 -0.72527 -0.00001 0.00000 -0.00008 -0.00008 -0.72535 D30 0.27708 0.00000 0.00000 0.00030 0.00030 0.27737 D31 -2.86812 0.00000 0.00000 0.00004 0.00004 -2.86808 D32 -1.75180 0.00001 0.00000 0.00034 0.00034 -1.75146 D33 1.38619 0.00000 0.00000 0.00009 0.00009 1.38628 D34 -3.13775 0.00001 0.00000 0.00027 0.00027 -3.13748 D35 -0.00005 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D37 3.13770 -0.00001 0.00000 -0.00031 -0.00031 3.13739 D38 0.72518 0.00001 0.00000 -0.00001 -0.00001 0.72517 D39 -1.38629 0.00000 0.00000 -0.00019 -0.00019 -1.38648 D40 2.86805 0.00000 0.00000 -0.00011 -0.00011 2.86794 D41 -2.42005 0.00000 0.00000 -0.00031 -0.00031 -2.42036 D42 1.75166 -0.00001 0.00000 -0.00048 -0.00048 1.75118 D43 -0.27718 0.00000 0.00000 -0.00040 -0.00040 -0.27758 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-4.874810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1057 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1076 -DE/DX = 0.0 ! ! R7 R(4,14) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5003 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0843 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3377 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0843 -DE/DX = 0.0 ! ! R14 R(12,14) 1.5003 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(14,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9344 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6838 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.5178 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6462 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.9605 -DE/DX = 0.0 ! ! A6 A(4,1,7) 114.7281 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.646 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6832 -DE/DX = 0.0 ! ! A9 A(1,4,14) 114.7297 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9341 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.9593 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.5182 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.5991 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.5098 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.7967 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.0111 -DE/DX = 0.0 ! ! A17 A(8,7,10) 111.0829 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6621 -DE/DX = 0.0 ! ! A19 A(7,10,11) 116.8871 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.8063 -DE/DX = 0.0 ! ! A21 A(11,10,12) 123.3062 -DE/DX = 0.0 ! ! A22 A(10,12,13) 123.3059 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.8074 -DE/DX = 0.0 ! ! A24 A(13,12,14) 116.8864 -DE/DX = 0.0 ! ! A25 A(4,14,12) 111.8009 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.5088 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.5984 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.6604 -DE/DX = 0.0 ! ! A29 A(12,14,16) 111.0822 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.0107 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -115.3892 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.021 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 121.6386 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -0.0202 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 115.348 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -122.9924 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 122.9524 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -121.6793 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0198 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 41.2033 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 157.1019 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -82.4135 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -73.7076 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 42.191 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 162.6756 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 162.9521 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -81.1493 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 39.3353 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) -39.3065 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 81.1781 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -162.9247 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) -162.6469 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) -42.1623 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 73.7349 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) 82.443 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) -157.0724 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) -41.1753 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 138.6513 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) -41.5551 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 15.8753 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -164.3311 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -100.3707 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 79.4228 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) -179.7799 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0026 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0002 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) 179.7771 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) 41.5498 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) -79.4285 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) 164.3274 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) -138.6589 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) 100.3627 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 12:45:01 2016.