Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7812. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.ch k 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 0.08457 1.40883 0.32683 C 1.25593 0.67402 -0.25685 C 1.26131 -0.66381 -0.25703 C 0.09592 -1.40819 0.32646 C -1.24463 -0.77546 -0.09238 C -1.25081 0.76544 -0.09225 H 0.0936 2.47488 0.03182 H 2.06359 1.2748 -0.65954 H 2.07378 -1.25796 -0.65989 H 0.11352 -2.47405 0.03114 H -2.04425 -1.15167 0.57212 H -2.05349 1.13511 0.57222 H 0.18277 -1.39508 1.43423 H 0.17148 1.39609 1.4346 H -1.5003 -1.13254 -1.10926 H -1.50923 1.12062 -1.1091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 estimate D2E/DX2 ! ! R2 R(1,6) 1.5404 estimate D2E/DX2 ! ! R3 R(1,7) 1.1062 estimate D2E/DX2 ! ! R4 R(1,14) 1.1112 estimate D2E/DX2 ! ! R5 R(2,3) 1.3378 estimate D2E/DX2 ! ! R6 R(2,8) 1.0842 estimate D2E/DX2 ! ! R7 R(3,4) 1.5009 estimate D2E/DX2 ! ! R8 R(3,9) 1.0842 estimate D2E/DX2 ! ! R9 R(4,5) 1.5404 estimate D2E/DX2 ! ! R10 R(4,10) 1.1062 estimate D2E/DX2 ! ! R11 R(4,13) 1.1112 estimate D2E/DX2 ! ! R12 R(5,6) 1.5409 estimate D2E/DX2 ! ! R13 R(5,11) 1.1057 estimate D2E/DX2 ! ! R14 R(5,15) 1.1077 estimate D2E/DX2 ! ! R15 R(6,12) 1.1057 estimate D2E/DX2 ! ! R16 R(6,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4864 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.2073 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.7243 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.6978 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.5252 estimate D2E/DX2 ! ! A6 A(7,1,14) 106.0378 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.5228 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.0355 estimate D2E/DX2 ! ! A9 A(3,2,8) 123.4417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.5232 estimate D2E/DX2 ! ! A11 A(2,3,9) 123.4416 estimate D2E/DX2 ! ! A12 A(4,3,9) 117.0352 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.4877 estimate D2E/DX2 ! ! A14 A(3,4,10) 111.2071 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.7238 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.6975 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.5249 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.0377 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.4706 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.0382 estimate D2E/DX2 ! ! A21 A(4,5,15) 108.546 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.7129 estimate D2E/DX2 ! ! A23 A(6,5,15) 108.755 estimate D2E/DX2 ! ! A24 A(11,5,15) 105.9691 estimate D2E/DX2 ! ! A25 A(1,6,5) 114.4702 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.0386 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.5459 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.7129 estimate D2E/DX2 ! ! A29 A(5,6,16) 108.7551 estimate D2E/DX2 ! ! A30 A(12,6,16) 105.9692 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -42.7349 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 137.362 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -165.506 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 14.5909 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 78.1076 estimate D2E/DX2 ! ! D6 D(14,1,2,8) -101.7955 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 40.4526 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 163.7569 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -81.2347 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 164.084 estimate D2E/DX2 ! ! D11 D(7,1,6,12) -72.6117 estimate D2E/DX2 ! ! D12 D(7,1,6,16) 42.3967 estimate D2E/DX2 ! ! D13 D(14,1,6,5) -79.9204 estimate D2E/DX2 ! ! D14 D(14,1,6,12) 43.3838 estimate D2E/DX2 ! ! D15 D(14,1,6,16) 158.3923 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0008 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -179.8967 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 179.8958 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -0.0002 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 42.7333 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 165.5048 estimate D2E/DX2 ! ! D22 D(2,3,4,13) -78.1094 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -137.3642 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -14.5926 estimate D2E/DX2 ! ! D25 D(9,3,4,13) 101.7932 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -40.4439 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -163.7482 estimate D2E/DX2 ! ! D28 D(3,4,5,15) 81.2436 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -164.0757 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 72.62 estimate D2E/DX2 ! ! D31 D(10,4,5,15) -42.3882 estimate D2E/DX2 ! ! D32 D(13,4,5,6) 79.9292 estimate D2E/DX2 ! ! D33 D(13,4,5,11) -43.3751 estimate D2E/DX2 ! ! D34 D(13,4,5,15) -158.3833 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -0.0059 estimate D2E/DX2 ! ! D36 D(4,5,6,12) -122.9468 estimate D2E/DX2 ! ! D37 D(4,5,6,16) 121.5667 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 122.9347 estimate D2E/DX2 ! ! D39 D(11,5,6,12) -0.0062 estimate D2E/DX2 ! ! D40 D(11,5,6,16) -115.4927 estimate D2E/DX2 ! ! D41 D(15,5,6,1) -121.5789 estimate D2E/DX2 ! ! D42 D(15,5,6,12) 115.4802 estimate D2E/DX2 ! ! D43 D(15,5,6,16) -0.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084569 1.408829 0.326827 2 6 0 1.255928 0.674017 -0.256846 3 6 0 1.261311 -0.663809 -0.257027 4 6 0 0.095917 -1.408190 0.326459 5 6 0 -1.244629 -0.775457 -0.092375 6 6 0 -1.250814 0.765435 -0.092250 7 1 0 0.093602 2.474877 0.031817 8 1 0 2.063590 1.274799 -0.659544 9 1 0 2.073782 -1.257962 -0.659890 10 1 0 0.113523 -2.474046 0.031137 11 1 0 -2.044245 -1.151669 0.572122 12 1 0 -2.053495 1.135108 0.572221 13 1 0 0.182765 -1.395080 1.434230 14 1 0 0.171481 1.396093 1.434597 15 1 0 -1.500298 -1.132542 -1.109256 16 1 0 -1.509230 1.120624 -1.109102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500901 0.000000 3 C 2.453861 1.337837 0.000000 4 C 2.817042 2.453866 1.500900 0.000000 5 C 2.591062 2.894963 2.513824 1.540401 0.000000 6 C 1.540399 2.513803 2.894937 2.591071 1.540904 7 H 1.106151 2.162735 3.361298 3.894230 3.517237 8 H 2.215269 1.084169 2.136322 3.470212 3.933134 9 H 3.470209 2.136322 1.084170 2.215266 3.400990 10 H 3.894225 3.361298 2.162733 1.106153 2.178311 11 H 3.338887 3.861536 3.442702 2.169435 1.105657 12 H 2.169438 3.442708 3.861566 3.338972 2.178580 13 H 3.016271 2.879684 2.135034 1.111248 2.179887 14 H 1.111247 2.135041 2.879673 3.016237 3.008761 15 H 3.321551 3.403974 2.927881 2.164523 1.107666 16 H 2.164521 2.927780 3.403841 3.321480 2.167688 6 7 8 9 10 6 C 0.000000 7 H 2.178311 0.000000 8 H 3.400963 2.408115 0.000000 9 H 3.933102 4.281782 2.532782 0.000000 10 H 3.517226 4.948963 4.281780 2.408110 0.000000 11 H 2.178580 4.244309 4.927378 4.299686 2.587916 12 H 1.105657 2.587865 4.299668 4.927403 4.244376 13 H 3.008839 4.117193 3.879387 2.824904 1.771336 14 H 2.179889 1.771336 2.824927 3.879386 4.117163 15 H 2.167685 4.105610 4.324214 3.604401 2.388419 16 H 1.107667 2.388466 3.604291 4.324053 4.105499 11 12 13 14 15 11 H 0.000000 12 H 2.286796 0.000000 13 H 2.400428 3.485078 0.000000 14 H 3.484881 2.400484 2.791196 0.000000 15 H 1.767279 2.876739 3.061200 3.957275 0.000000 16 H 2.876816 1.767281 3.957291 3.061222 2.253184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408528 0.093958 0.328013 2 6 0 -0.669079 1.299421 -0.174760 3 6 0 0.668758 1.299578 -0.174780 4 6 0 1.408514 0.094301 0.327984 5 6 0 0.770595 -1.212175 -0.180951 6 6 0 -0.770310 -1.212335 -0.181010 7 1 0 -2.474499 0.127197 0.034464 8 1 0 -1.266655 2.134940 -0.521506 9 1 0 1.266127 2.135239 -0.521547 10 1 0 2.474464 0.127787 0.034379 11 1 0 1.143605 -2.056594 0.427569 12 1 0 -1.143191 -2.056897 0.427390 13 1 0 1.395619 0.105661 1.439099 14 1 0 -1.395576 0.105281 1.439127 15 1 0 1.126792 -1.399489 -1.212920 16 1 0 -1.126392 -1.399609 -1.213028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173846 4.6014030 2.5921273 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 146.5305165853 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=895192. 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) = -0.175984528727E-02 A.U. after 12 cycles NFock= 11 Conv=0.21D-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 -- -1.07508 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62595 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -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 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254887 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243537 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871403 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877755 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859088 0.000000 0.000000 0.000000 14 H 0.000000 0.859088 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.871628 Mulliken charges: 1 1 C -0.254887 2 C -0.156309 3 C -0.156308 4 C -0.254887 5 C -0.243538 6 C -0.243537 7 H 0.128597 8 H 0.134607 9 H 0.134607 10 H 0.128597 11 H 0.122245 12 H 0.122245 13 H 0.140912 14 H 0.140912 15 H 0.128370 16 H 0.128372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 2 C -0.021702 3 C -0.021701 4 C 0.014622 5 C 0.007078 6 C 0.007080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465305165853D+02 E-N=-2.511301398938D+02 KE=-2.116452269484D+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 0.000015866 0.000210352 -0.000188439 2 6 0.000009936 0.000092681 0.000175216 3 6 0.000011197 -0.000092886 0.000174665 4 6 0.000016900 -0.000210571 -0.000188752 5 6 0.000002664 -0.000068979 0.000115444 6 6 0.000001374 0.000068840 0.000114894 7 1 -0.000000859 -0.000219695 -0.000014838 8 1 -0.000054848 -0.000036378 0.000071867 9 1 -0.000055370 0.000036223 0.000072096 10 1 -0.000002640 0.000220170 -0.000014622 11 1 0.000051960 0.000013591 -0.000005148 12 1 0.000052051 -0.000013130 -0.000005149 13 1 -0.000015658 -0.000074962 -0.000234101 14 1 -0.000016209 0.000074894 -0.000234208 15 1 -0.000008298 0.000016648 0.000080361 16 1 -0.000008066 -0.000016798 0.000080715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234208 RMS 0.000105285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235601 RMS 0.000076725 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 0.05790 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09983 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27160 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.72341621D-05 EMin= 2.82113190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00570157 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83629 -0.00012 0.00000 -0.00036 -0.00036 2.83594 R2 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R3 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R4 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R5 2.52815 0.00008 0.00000 0.00015 0.00015 2.52830 R6 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R7 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04879 -0.00009 0.00000 -0.00025 -0.00025 2.04854 R9 2.91094 -0.00008 0.00000 -0.00028 -0.00027 2.91066 R10 2.09033 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R12 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.94580 0.00007 0.00000 0.00219 0.00218 1.94798 A2 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A3 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A4 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A5 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A6 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A7 2.08607 0.00003 0.00000 0.00217 0.00215 2.08822 A8 2.04265 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A9 2.15446 0.00000 0.00000 -0.00099 -0.00098 2.15348 A10 2.08607 0.00003 0.00000 0.00216 0.00215 2.08822 A11 2.15446 0.00000 0.00000 -0.00099 -0.00098 2.15348 A12 2.04265 -0.00003 0.00000 -0.00117 -0.00117 2.04148 A13 1.94583 0.00007 0.00000 0.00219 0.00218 1.94800 A14 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A15 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A16 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A17 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A18 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A19 1.99789 0.00002 0.00000 0.00198 0.00196 1.99985 A20 1.90308 -0.00003 0.00000 -0.00066 -0.00066 1.90242 A21 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A22 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A23 1.89813 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A24 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A25 1.99788 0.00002 0.00000 0.00197 0.00196 1.99984 A26 1.90308 -0.00003 0.00000 -0.00066 -0.00066 1.90242 A27 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A28 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89813 -0.00007 0.00000 -0.00056 -0.00055 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -0.74586 0.00015 0.00000 0.00862 0.00862 -0.73724 D2 2.39742 0.00010 0.00000 0.00647 0.00647 2.40389 D3 -2.88862 0.00007 0.00000 0.00789 0.00789 -2.88074 D4 0.25466 0.00001 0.00000 0.00574 0.00574 0.26040 D5 1.36323 0.00009 0.00000 0.00896 0.00896 1.37219 D6 -1.77667 0.00003 0.00000 0.00681 0.00681 -1.76986 D7 0.70603 -0.00015 0.00000 -0.00823 -0.00823 0.69780 D8 2.85810 -0.00008 0.00000 -0.00767 -0.00767 2.85042 D9 -1.41781 -0.00008 0.00000 -0.00863 -0.00863 -1.42645 D10 2.86381 -0.00007 0.00000 -0.00770 -0.00770 2.85611 D11 -1.26731 0.00000 0.00000 -0.00714 -0.00714 -1.27446 D12 0.73996 -0.00001 0.00000 -0.00810 -0.00810 0.73186 D13 -1.39487 -0.00008 0.00000 -0.00872 -0.00872 -1.40359 D14 0.75719 -0.00001 0.00000 -0.00816 -0.00816 0.74903 D15 2.76447 -0.00002 0.00000 -0.00912 -0.00912 2.75535 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -3.13979 -0.00006 0.00000 -0.00229 -0.00229 3.14110 D18 3.13977 0.00006 0.00000 0.00229 0.00229 -3.14112 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.74584 -0.00015 0.00000 -0.00861 -0.00862 0.73722 D21 2.88860 -0.00007 0.00000 -0.00788 -0.00789 2.88072 D22 -1.36327 -0.00009 0.00000 -0.00895 -0.00896 -1.37222 D23 -2.39746 -0.00010 0.00000 -0.00647 -0.00647 -2.40393 D24 -0.25469 -0.00001 0.00000 -0.00574 -0.00574 -0.26043 D25 1.77663 -0.00003 0.00000 -0.00681 -0.00681 1.76982 D26 -0.70588 0.00015 0.00000 0.00823 0.00823 -0.69765 D27 -2.85794 0.00008 0.00000 0.00767 0.00767 -2.85027 D28 1.41797 0.00008 0.00000 0.00863 0.00864 1.42660 D29 -2.86366 0.00007 0.00000 0.00770 0.00770 -2.85596 D30 1.26746 0.00000 0.00000 0.00714 0.00714 1.27460 D31 -0.73981 0.00001 0.00000 0.00811 0.00810 -0.73171 D32 1.39503 0.00008 0.00000 0.00872 0.00872 1.40375 D33 -0.75704 0.00001 0.00000 0.00816 0.00816 -0.74888 D34 -2.76431 0.00002 0.00000 0.00913 0.00912 -2.75519 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D36 -2.14583 -0.00002 0.00000 -0.00036 -0.00035 -2.14618 D37 2.12174 -0.00002 0.00000 0.00056 0.00056 2.12230 D38 2.14561 0.00002 0.00000 0.00035 0.00035 2.14597 D39 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D40 -2.01573 0.00000 0.00000 0.00091 0.00091 -2.01482 D41 -2.12195 0.00002 0.00000 -0.00056 -0.00056 -2.12251 D42 2.01551 0.00000 0.00000 -0.00092 -0.00091 2.01460 D43 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021632 0.001800 NO RMS Displacement 0.005699 0.001200 NO Predicted change in Energy=-8.688105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084352 1.411581 0.323423 2 6 0 1.257364 0.674063 -0.252990 3 6 0 1.262747 -0.663845 -0.253172 4 6 0 0.095722 -1.410943 0.323054 5 6 0 -1.244931 -0.775525 -0.090807 6 6 0 -1.251117 0.765500 -0.090683 7 1 0 0.093238 2.475099 0.020626 8 1 0 2.066761 1.273894 -0.653263 9 1 0 2.076946 -1.257032 -0.653609 10 1 0 0.113160 -2.474267 0.019945 11 1 0 -2.042533 -1.151444 0.576151 12 1 0 -2.051783 1.134896 0.576247 13 1 0 0.181722 -1.406527 1.430575 14 1 0 0.170346 1.407532 1.430945 15 1 0 -1.504654 -1.132007 -1.106737 16 1 0 -1.513580 1.120052 -1.106585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500713 0.000000 3 C 2.455294 1.337918 0.000000 4 C 2.822547 2.455298 1.500713 0.000000 5 C 2.592685 2.896392 2.515409 1.540256 0.000000 6 C 1.540255 2.515389 2.896367 2.592694 1.541038 7 H 1.105818 2.161893 3.360905 3.897793 3.517054 8 H 2.214230 1.084038 2.135729 3.470812 3.934943 9 H 3.470809 2.135729 1.084039 2.214228 3.403448 10 H 3.897787 3.360904 2.161891 1.105819 2.177705 11 H 3.340151 3.861252 3.442442 2.168764 1.105585 12 H 2.168767 3.442449 3.861284 3.340237 2.178459 13 H 3.029356 2.884484 2.134290 1.110864 2.179015 14 H 1.110863 2.134296 2.884474 3.029322 3.014047 15 H 3.322671 3.408741 2.933643 2.164096 1.107541 16 H 2.164094 2.933541 3.408606 3.322598 2.167300 6 7 8 9 10 6 C 0.000000 7 H 2.177707 0.000000 8 H 3.403421 2.406619 0.000000 9 H 3.934911 4.280010 2.530946 0.000000 10 H 3.517041 4.949406 4.280008 2.406614 0.000000 11 H 2.178458 4.245225 4.927476 4.300415 2.589641 12 H 1.105584 2.589590 4.300398 4.927501 4.245292 13 H 3.014126 4.130715 3.883350 2.821001 1.770492 14 H 2.179017 1.770493 2.821023 3.883347 4.130684 15 H 2.167297 4.103099 4.330012 3.612314 2.385036 16 H 1.107542 2.385083 3.612203 4.329849 4.102984 11 12 13 14 15 11 H 0.000000 12 H 2.286359 0.000000 13 H 2.396335 3.489592 0.000000 14 H 3.489393 2.396393 2.814082 0.000000 15 H 1.766862 2.875871 3.058950 3.961655 0.000000 16 H 2.875949 1.766863 3.961670 3.058972 2.252076 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411280 0.094085 0.324072 2 6 0 -0.669119 1.300276 -0.172355 3 6 0 0.668799 1.300433 -0.172376 4 6 0 1.411267 0.094427 0.324043 5 6 0 0.770661 -1.212905 -0.178844 6 6 0 -0.770376 -1.213065 -0.178904 7 1 0 -2.474721 0.127444 0.022716 8 1 0 -1.265737 2.137069 -0.517264 9 1 0 1.265208 2.137368 -0.517306 10 1 0 2.474684 0.128032 0.022631 11 1 0 1.143385 -2.054970 0.432974 12 1 0 -1.142973 -2.055274 0.432793 13 1 0 1.407062 0.105854 1.434840 14 1 0 -1.407019 0.105472 1.434869 15 1 0 1.126240 -1.405189 -1.209978 16 1 0 -1.125837 -1.405308 -1.210088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127926 4.6016617 2.5870546 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 146.5041376052 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 0.000000 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177230500810E-02 A.U. after 9 cycles NFock= 8 Conv=0.64D-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 0.000044113 -0.000103875 -0.000046469 2 6 -0.000184195 -0.000175122 -0.000031947 3 6 -0.000185318 0.000173529 -0.000031928 4 6 0.000043167 0.000104103 -0.000046584 5 6 0.000045092 0.000075460 0.000031593 6 6 0.000045541 -0.000075034 0.000031386 7 1 -0.000004685 -0.000014837 -0.000085792 8 1 0.000098027 0.000025100 0.000100379 9 1 0.000098133 -0.000024260 0.000100440 10 1 -0.000004750 0.000014913 -0.000085748 11 1 -0.000013281 0.000024173 0.000039440 12 1 -0.000013046 -0.000024269 0.000039430 13 1 0.000035535 -0.000047574 0.000007080 14 1 0.000035097 0.000047856 0.000007035 15 1 -0.000019778 0.000005505 -0.000014216 16 1 -0.000019650 -0.000005668 -0.000014099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185318 RMS 0.000071751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199377 RMS 0.000042406 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= -1.25D-05 DEPred=-8.69D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 5.0454D-01 1.3190D-01 Trust test= 1.43D+00 RLast= 4.40D-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 0.04596 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 0.20620 Eigenvalues --- 0.21843 0.27080 0.27260 0.28579 0.30463 Eigenvalues --- 0.31565 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34021 0.35495 Eigenvalues --- 0.36084 0.56118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.85360311D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81795 -0.81795 Iteration 1 RMS(Cart)= 0.00787619 RMS(Int)= 0.00003135 Iteration 2 RMS(Cart)= 0.00003800 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83594 -0.00012 -0.00029 -0.00054 -0.00084 2.83510 R2 2.91066 -0.00004 -0.00022 -0.00010 -0.00033 2.91033 R3 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R4 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R5 2.52830 -0.00020 0.00013 -0.00070 -0.00058 2.52772 R6 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04869 R7 2.83594 -0.00012 -0.00029 -0.00054 -0.00083 2.83510 R8 2.04854 0.00005 -0.00020 0.00035 0.00015 2.04869 R9 2.91066 -0.00003 -0.00022 -0.00010 -0.00033 2.91033 R10 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R11 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R12 2.91214 -0.00013 0.00021 -0.00087 -0.00067 2.91147 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 A1 1.94798 0.00005 0.00178 0.00101 0.00276 1.95074 A2 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A3 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A4 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A5 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A6 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A7 2.08822 0.00001 0.00176 0.00073 0.00245 2.09066 A8 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A9 2.15348 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A10 2.08822 0.00001 0.00176 0.00072 0.00245 2.09067 A11 2.15348 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A12 2.04148 0.00000 -0.00095 -0.00029 -0.00123 2.04025 A13 1.94800 0.00005 0.00178 0.00101 0.00276 1.95077 A14 1.94034 -0.00002 -0.00048 -0.00092 -0.00139 1.93895 A15 1.89719 -0.00004 -0.00032 -0.00012 -0.00044 1.89675 A16 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A17 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A18 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A19 1.99985 -0.00002 0.00160 0.00062 0.00219 2.00204 A20 1.90242 0.00001 -0.00054 -0.00015 -0.00068 1.90173 A21 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A22 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A23 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A24 1.84912 0.00000 -0.00032 0.00014 -0.00018 1.84894 A25 1.99984 -0.00002 0.00160 0.00062 0.00219 2.00203 A26 1.90242 0.00001 -0.00054 -0.00015 -0.00068 1.90174 A27 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00020 -0.00070 -0.00089 1.91371 A29 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A30 1.84912 0.00000 -0.00032 0.00014 -0.00018 1.84894 D1 -0.73724 0.00004 0.00705 0.00322 0.01028 -0.72697 D2 2.40389 0.00007 0.00529 0.00909 0.01438 2.41828 D3 -2.88074 0.00002 0.00645 0.00397 0.01043 -2.87031 D4 0.26040 0.00006 0.00470 0.00984 0.01454 0.27494 D5 1.37219 0.00004 0.00733 0.00436 0.01169 1.38388 D6 -1.76986 0.00007 0.00557 0.01023 0.01580 -1.75406 D7 0.69780 -0.00004 -0.00673 -0.00308 -0.00982 0.68798 D8 2.85042 -0.00004 -0.00628 -0.00367 -0.00995 2.84047 D9 -1.42645 -0.00002 -0.00706 -0.00343 -0.01049 -1.43694 D10 2.85611 -0.00004 -0.00630 -0.00400 -0.01030 2.84580 D11 -1.27446 -0.00003 -0.00584 -0.00460 -0.01044 -1.28490 D12 0.73186 -0.00001 -0.00663 -0.00435 -0.01098 0.72088 D13 -1.40359 -0.00003 -0.00713 -0.00389 -0.01102 -1.41461 D14 0.74903 -0.00002 -0.00667 -0.00449 -0.01116 0.73787 D15 2.75535 0.00000 -0.00746 -0.00424 -0.01170 2.74365 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 3.14110 0.00004 -0.00187 0.00626 0.00438 -3.13770 D18 -3.14112 -0.00004 0.00187 -0.00626 -0.00438 3.13768 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.73722 -0.00004 -0.00705 -0.00322 -0.01028 0.72694 D21 2.88072 -0.00002 -0.00645 -0.00397 -0.01043 2.87029 D22 -1.37222 -0.00004 -0.00732 -0.00437 -0.01169 -1.38391 D23 -2.40393 -0.00007 -0.00529 -0.00909 -0.01439 -2.41832 D24 -0.26043 -0.00006 -0.00470 -0.00984 -0.01454 -0.27497 D25 1.76982 -0.00007 -0.00557 -0.01023 -0.01580 1.75402 D26 -0.69765 0.00004 0.00673 0.00308 0.00982 -0.68782 D27 -2.85027 0.00004 0.00628 0.00368 0.00996 -2.84031 D28 1.42660 0.00002 0.00706 0.00343 0.01050 1.43710 D29 -2.85596 0.00004 0.00630 0.00401 0.01031 -2.84565 D30 1.27460 0.00003 0.00584 0.00460 0.01045 1.28505 D31 -0.73171 0.00001 0.00663 0.00435 0.01098 -0.72073 D32 1.40375 0.00003 0.00713 0.00390 0.01103 1.41477 D33 -0.74888 0.00002 0.00668 0.00449 0.01116 -0.73771 D34 -2.75519 0.00000 0.00746 0.00424 0.01170 -2.74349 D35 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D36 -2.14618 0.00000 -0.00029 0.00029 0.00001 -2.14618 D37 2.12230 0.00000 0.00046 0.00063 0.00108 2.12338 D38 2.14597 0.00000 0.00029 -0.00030 -0.00001 2.14595 D39 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D40 -2.01482 0.00000 0.00074 0.00033 0.00107 -2.01375 D41 -2.12251 0.00000 -0.00046 -0.00063 -0.00109 -2.12360 D42 2.01460 0.00000 -0.00075 -0.00034 -0.00108 2.01352 D43 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.029220 0.001800 NO RMS Displacement 0.007872 0.001200 NO Predicted change in Energy=-6.899326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083960 1.414396 0.318497 2 6 0 1.258435 0.673914 -0.249928 3 6 0 1.263818 -0.663688 -0.250111 4 6 0 0.095353 -1.413761 0.318126 5 6 0 -1.245787 -0.775353 -0.088855 6 6 0 -1.251972 0.765320 -0.088734 7 1 0 0.092515 2.474739 0.005166 8 1 0 2.072666 1.272697 -0.642098 9 1 0 2.082842 -1.255789 -0.642445 10 1 0 0.112434 -2.473908 0.004483 11 1 0 -2.040462 -1.150344 0.582177 12 1 0 -2.049705 1.133814 0.582267 13 1 0 0.181578 -1.420577 1.425480 14 1 0 0.170086 1.421578 1.425856 15 1 0 -1.511544 -1.131154 -1.103454 16 1 0 -1.520458 1.119141 -1.103306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500271 0.000000 3 C 2.456382 1.337612 0.000000 4 C 2.828180 2.456386 1.500271 0.000000 5 C 2.594063 2.897835 2.517258 1.540083 0.000000 6 C 1.540081 2.517237 2.897810 2.594072 1.540685 7 H 1.105701 2.160420 3.359589 3.901074 3.516104 8 H 2.213092 1.084118 2.134824 3.471146 3.938619 9 H 3.471143 2.134823 1.084118 2.213089 3.408380 10 H 3.901067 3.359587 2.160417 1.105702 2.176825 11 H 3.340746 3.860445 3.442063 2.168136 1.105626 12 H 2.168139 3.442071 3.860479 3.340836 2.177523 13 H 3.044998 2.890243 2.133478 1.110727 2.178737 14 H 1.110726 2.133485 2.890233 3.044963 3.020853 15 H 3.323763 3.414610 2.940978 2.163995 1.107534 16 H 2.163992 2.940873 3.414471 3.323689 2.166486 6 7 8 9 10 6 C 0.000000 7 H 2.176827 0.000000 8 H 3.408352 2.405173 0.000000 9 H 3.938586 4.277575 2.528507 0.000000 10 H 3.516090 4.948687 4.277573 2.405169 0.000000 11 H 2.177523 4.245439 4.928265 4.302610 2.592395 12 H 1.105626 2.592341 4.302593 4.928293 4.245508 13 H 3.020936 4.147132 3.886492 2.813943 1.770175 14 H 2.178739 1.770176 2.813967 3.886489 4.147100 15 H 2.166483 4.099330 4.340266 3.625972 2.380718 16 H 1.107534 2.380765 3.625857 4.340099 4.099212 11 12 13 14 15 11 H 0.000000 12 H 2.284177 0.000000 13 H 2.391996 3.494931 0.000000 14 H 3.494724 2.392054 2.842178 0.000000 15 H 1.766769 2.874257 3.057112 3.967585 0.000000 16 H 2.874338 1.766770 3.967600 3.057134 2.250312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414096 0.094349 0.319038 2 6 0 -0.668951 1.301045 -0.170306 3 6 0 0.668662 1.301187 -0.170328 4 6 0 1.414085 0.094659 0.319008 5 6 0 0.770470 -1.214006 -0.175979 6 6 0 -0.770215 -1.214147 -0.176042 7 1 0 -2.474361 0.127833 0.007122 8 1 0 -1.264493 2.141846 -0.507493 9 1 0 1.264014 2.142114 -0.507535 10 1 0 2.474326 0.128361 0.007034 11 1 0 1.142268 -2.052921 0.440785 12 1 0 -1.141909 -2.053199 0.440598 13 1 0 1.421113 0.107184 1.429642 14 1 0 -1.421065 0.106830 1.429672 15 1 0 1.125342 -1.413242 -1.206029 16 1 0 -1.124970 -1.413328 -1.206142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100435 4.6013617 2.5814593 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 146.4775316357 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000315 0.000000 0.000006 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.177978302594E-02 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 -0.000088597 -0.000154742 -0.000018443 2 6 -0.000029277 -0.000033761 0.000037115 3 6 -0.000029709 0.000033637 0.000037290 4 6 -0.000089753 0.000154238 -0.000018378 5 6 0.000054472 -0.000017003 0.000005527 6 6 0.000054501 0.000017432 0.000005656 7 1 -0.000029768 0.000152905 -0.000080394 8 1 0.000092754 0.000069326 -0.000040981 9 1 0.000093394 -0.000068686 -0.000041057 10 1 -0.000028560 -0.000153276 -0.000080522 11 1 -0.000053196 -0.000024826 0.000041259 12 1 -0.000053446 0.000024364 0.000041238 13 1 0.000049928 -0.000002386 0.000103127 14 1 0.000049902 0.000002746 0.000103154 15 1 0.000003819 -0.000033098 -0.000047218 16 1 0.000003535 0.000033130 -0.000047373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154742 RMS 0.000066566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169361 RMS 0.000041853 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= -7.48D-06 DEPred=-6.90D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 5.0454D-01 1.9408D-01 Trust test= 1.08D+00 RLast= 6.47D-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 0.04611 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 0.27299 0.28580 0.30489 Eigenvalues --- 0.32014 0.32468 0.32679 0.32848 0.32888 Eigenvalues --- 0.33011 0.33047 0.33064 0.34506 0.35495 Eigenvalues --- 0.37253 0.56188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.94067996D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06519 -0.00734 -0.05785 Iteration 1 RMS(Cart)= 0.00132181 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R2 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R3 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R4 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R5 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R6 2.04869 0.00012 0.00000 0.00037 0.00036 2.04905 R7 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R8 2.04869 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R12 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.95074 0.00002 0.00031 0.00020 0.00050 1.95124 A2 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A3 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A4 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A5 1.91092 0.00003 -0.00004 0.00041 0.00038 1.91130 A6 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A7 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A8 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.09067 -0.00002 0.00028 0.00008 0.00036 2.09103 A11 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.95077 0.00002 0.00031 0.00020 0.00050 1.95127 A14 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A15 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A16 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A17 1.91092 0.00003 -0.00004 0.00041 0.00038 1.91130 A18 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A19 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A20 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A21 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A22 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A23 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A24 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A25 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A26 1.90174 0.00001 -0.00008 0.00005 -0.00003 1.90171 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A29 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -0.72697 0.00000 0.00117 0.00055 0.00172 -0.72524 D2 2.41828 -0.00001 0.00131 0.00038 0.00169 2.41997 D3 -2.87031 0.00003 0.00114 0.00107 0.00221 -2.86810 D4 0.27494 0.00002 0.00128 0.00090 0.00218 0.27711 D5 1.38388 0.00003 0.00128 0.00106 0.00234 1.38622 D6 -1.75406 0.00002 0.00142 0.00088 0.00231 -1.75175 D7 0.68798 0.00000 -0.00112 -0.00051 -0.00162 0.68636 D8 2.84047 0.00000 -0.00109 -0.00032 -0.00141 2.83906 D9 -1.43694 0.00000 -0.00118 -0.00044 -0.00162 -1.43856 D10 2.84580 0.00000 -0.00112 -0.00079 -0.00191 2.84389 D11 -1.28490 0.00000 -0.00109 -0.00061 -0.00170 -1.28660 D12 0.72088 -0.00001 -0.00118 -0.00073 -0.00191 0.71897 D13 -1.41461 0.00001 -0.00122 -0.00065 -0.00188 -1.41649 D14 0.73787 0.00001 -0.00120 -0.00047 -0.00167 0.73620 D15 2.74365 0.00000 -0.00129 -0.00059 -0.00188 2.74177 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -3.13770 -0.00001 0.00015 -0.00019 -0.00004 -3.13773 D18 3.13768 0.00001 -0.00015 0.00019 0.00004 3.13772 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72694 0.00000 -0.00117 -0.00055 -0.00173 0.72521 D21 2.87029 -0.00003 -0.00114 -0.00107 -0.00221 2.86808 D22 -1.38391 -0.00003 -0.00128 -0.00106 -0.00234 -1.38626 D23 -2.41832 0.00001 -0.00131 -0.00038 -0.00169 -2.42001 D24 -0.27497 -0.00002 -0.00128 -0.00090 -0.00218 -0.27715 D25 1.75402 -0.00002 -0.00142 -0.00089 -0.00231 1.75171 D26 -0.68782 0.00000 0.00112 0.00051 0.00163 -0.68620 D27 -2.84031 0.00000 0.00109 0.00033 0.00142 -2.83889 D28 1.43710 0.00000 0.00118 0.00045 0.00163 1.43873 D29 -2.84565 0.00000 0.00112 0.00080 0.00192 -2.84373 D30 1.28505 0.00000 0.00109 0.00061 0.00171 1.28676 D31 -0.72073 0.00001 0.00118 0.00073 0.00192 -0.71881 D32 1.41477 -0.00001 0.00122 0.00066 0.00188 1.41666 D33 -0.73771 -0.00001 0.00120 0.00047 0.00167 -0.73604 D34 -2.74349 0.00000 0.00129 0.00059 0.00188 -2.74160 D35 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D36 -2.14618 0.00000 -0.00002 -0.00019 -0.00021 -2.14639 D37 2.12338 -0.00001 0.00010 -0.00024 -0.00014 2.12323 D38 2.14595 0.00000 0.00002 0.00019 0.00021 2.14616 D39 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00012 D40 -2.01375 -0.00001 0.00012 -0.00005 0.00007 -2.01368 D41 -2.12360 0.00001 -0.00010 0.00024 0.00014 -2.12347 D42 2.01352 0.00001 -0.00012 0.00005 -0.00007 2.01344 D43 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005344 0.001800 NO RMS Displacement 0.001322 0.001200 NO Predicted change in Energy=-4.245402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083828 1.414919 0.317850 2 6 0 1.258742 0.673937 -0.249199 3 6 0 1.264125 -0.663708 -0.249382 4 6 0 0.095226 -1.414285 0.317478 5 6 0 -1.245945 -0.775390 -0.088445 6 6 0 -1.252130 0.765357 -0.088325 7 1 0 0.092024 2.474889 0.002342 8 1 0 2.073621 1.272681 -0.640612 9 1 0 2.083796 -1.255765 -0.640960 10 1 0 0.111944 -2.474060 0.001655 11 1 0 -2.040362 -1.150396 0.583081 12 1 0 -2.049608 1.133870 0.583166 13 1 0 0.181785 -1.423199 1.424943 14 1 0 0.170271 1.424199 1.425321 15 1 0 -1.512325 -1.131196 -1.102969 16 1 0 -1.521235 1.119174 -1.102825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456734 1.337655 0.000000 4 C 2.829227 2.456738 1.500341 0.000000 5 C 2.594384 2.898250 2.517703 1.540032 0.000000 6 C 1.540030 2.517681 2.898224 2.594393 1.540759 7 H 1.105960 2.160540 3.359758 3.901921 3.516065 8 H 2.213178 1.084309 2.134935 3.471566 3.939417 9 H 3.471562 2.134934 1.084309 2.213175 3.409283 10 H 3.901914 3.359756 2.160537 1.105960 2.176571 11 H 3.341164 3.860696 3.442310 2.168160 1.105746 12 H 2.168163 3.442318 3.860732 3.341256 2.177661 13 H 3.047977 2.891464 2.133460 1.110879 2.179085 14 H 1.110878 2.133467 2.891453 3.047940 3.022474 15 H 3.324024 3.415588 2.942079 2.163799 1.107617 16 H 2.163796 2.941970 3.415445 3.323946 2.166594 6 7 8 9 10 6 C 0.000000 7 H 2.176572 0.000000 8 H 3.409254 2.405290 0.000000 9 H 3.939383 4.277707 2.528467 0.000000 10 H 3.516051 4.948989 4.277705 2.405286 0.000000 11 H 2.177661 4.245824 4.928852 4.303262 2.592791 12 H 1.105746 2.592735 4.303245 4.928881 4.245895 13 H 3.022560 4.150534 3.887586 2.813118 1.770575 14 H 2.179087 1.770576 2.813143 3.887584 4.150501 15 H 2.166591 4.098718 4.341821 3.627817 2.379438 16 H 1.107617 2.379487 3.627698 4.341648 4.098596 11 12 13 14 15 11 H 0.000000 12 H 2.284285 0.000000 13 H 2.391880 3.496613 0.000000 14 H 3.496399 2.391941 2.847421 0.000000 15 H 1.766906 2.874412 3.057059 3.969058 0.000000 16 H 2.874496 1.766907 3.969074 3.057083 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414619 0.094304 0.318263 2 6 0 -0.668980 1.301278 -0.169855 3 6 0 0.668676 1.301426 -0.169877 4 6 0 1.414607 0.094630 0.318232 5 6 0 0.770514 -1.214209 -0.175509 6 6 0 -0.770245 -1.214359 -0.175574 7 1 0 -2.474513 0.127520 0.004145 8 1 0 -1.264486 2.142621 -0.506365 9 1 0 1.263982 2.142903 -0.506409 10 1 0 2.474476 0.128076 0.004054 11 1 0 1.142332 -2.052809 0.441887 12 1 0 -1.141953 -2.053101 0.441694 13 1 0 1.423735 0.107635 1.428997 14 1 0 -1.423686 0.107264 1.429029 15 1 0 1.125389 -1.414220 -1.205497 16 1 0 -1.124999 -1.414314 -1.205614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088549 4.6008578 2.5802382 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 146.4656935865 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 0.000000 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.178023381812E-02 A.U. after 9 cycles NFock= 8 Conv=0.20D-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 -0.000016862 -0.000094773 -0.000000653 2 6 -0.000049922 -0.000060660 0.000012955 3 6 -0.000050535 0.000060296 0.000013093 4 6 -0.000017494 0.000094740 -0.000000632 5 6 0.000037309 0.000025151 0.000007888 6 6 0.000037622 -0.000024850 0.000007952 7 1 -0.000002616 0.000051178 -0.000024086 8 1 0.000024645 0.000017063 -0.000001838 9 1 0.000024830 -0.000016927 -0.000001872 10 1 -0.000002203 -0.000051268 -0.000024153 11 1 -0.000008998 0.000004264 0.000006950 12 1 -0.000008993 -0.000004335 0.000006911 13 1 0.000019003 0.000004981 0.000014476 14 1 0.000019034 -0.000004848 0.000014489 15 1 -0.000002412 -0.000003547 -0.000015703 16 1 -0.000002409 0.000003534 -0.000015778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094773 RMS 0.000030850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067365 RMS 0.000016108 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= -4.51D-07 DEPred=-4.25D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.05D-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 0.03036 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08743 0.09219 0.09309 0.09874 0.11806 Eigenvalues --- 0.12417 0.16000 0.16005 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27422 0.28303 0.30493 Eigenvalues --- 0.31272 0.32468 0.32761 0.32848 0.32942 Eigenvalues --- 0.32971 0.33011 0.33064 0.34530 0.35495 Eigenvalues --- 0.35951 0.58137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.29794668D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14619 -0.09025 -0.14322 0.08728 Iteration 1 RMS(Cart)= 0.00016608 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 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R2 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91009 R3 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R4 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R5 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R6 2.04905 0.00003 0.00008 0.00003 0.00012 2.04916 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R9 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91009 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R12 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 1.95124 0.00001 0.00004 0.00004 0.00008 1.95133 A2 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A3 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A4 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A5 1.91130 0.00001 0.00011 0.00007 0.00018 1.91148 A6 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A7 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A8 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A11 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A14 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A15 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A16 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A17 1.91130 0.00001 0.00011 0.00007 0.00018 1.91148 A18 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A19 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A20 1.90171 0.00001 0.00002 0.00002 0.00004 1.90174 A21 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A22 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A23 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A24 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A25 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A26 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A27 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -0.72524 -0.00001 0.00007 0.00005 0.00013 -0.72512 D2 2.41997 0.00000 0.00049 -0.00013 0.00035 2.42032 D3 -2.86810 0.00000 0.00022 0.00004 0.00026 -2.86784 D4 0.27711 0.00000 0.00063 -0.00014 0.00049 0.27760 D5 1.38622 0.00000 0.00021 0.00008 0.00029 1.38652 D6 -1.75175 0.00001 0.00063 -0.00010 0.00052 -1.75123 D7 0.68636 0.00001 -0.00007 -0.00004 -0.00011 0.68625 D8 2.83906 0.00000 -0.00009 -0.00006 -0.00015 2.83890 D9 -1.43856 0.00000 -0.00007 -0.00004 -0.00011 -1.43867 D10 2.84389 0.00000 -0.00018 -0.00002 -0.00021 2.84368 D11 -1.28660 -0.00001 -0.00021 -0.00004 -0.00025 -1.28685 D12 0.71897 0.00000 -0.00019 -0.00002 -0.00021 0.71876 D13 -1.41649 0.00001 -0.00013 0.00005 -0.00008 -1.41657 D14 0.73620 0.00000 -0.00016 0.00003 -0.00012 0.73608 D15 2.74177 0.00001 -0.00013 0.00006 -0.00008 2.74170 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13749 D18 3.13772 -0.00001 -0.00044 0.00020 -0.00025 3.13747 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72521 0.00001 -0.00008 -0.00005 -0.00013 0.72509 D21 2.86808 0.00000 -0.00022 -0.00004 -0.00026 2.86781 D22 -1.38626 0.00000 -0.00022 -0.00008 -0.00030 -1.38655 D23 -2.42001 0.00000 -0.00049 0.00013 -0.00036 -2.42037 D24 -0.27715 0.00000 -0.00063 0.00014 -0.00049 -0.27764 D25 1.75171 -0.00001 -0.00063 0.00010 -0.00052 1.75118 D26 -0.68620 -0.00001 0.00007 0.00005 0.00012 -0.68608 D27 -2.83889 0.00000 0.00009 0.00007 0.00016 -2.83873 D28 1.43873 0.00000 0.00007 0.00004 0.00012 1.43885 D29 -2.84373 0.00000 0.00018 0.00003 0.00021 -2.84352 D30 1.28676 0.00001 0.00021 0.00005 0.00026 1.28701 D31 -0.71881 0.00000 0.00019 0.00002 0.00021 -0.71860 D32 1.41666 -0.00001 0.00013 -0.00005 0.00008 1.41674 D33 -0.73604 0.00000 0.00016 -0.00003 0.00013 -0.73591 D34 -2.74160 -0.00001 0.00013 -0.00005 0.00008 -2.74152 D35 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00012 D36 -2.14639 0.00000 0.00000 -0.00001 -0.00001 -2.14640 D37 2.12323 0.00000 -0.00001 -0.00001 -0.00002 2.12322 D38 2.14616 0.00000 0.00000 0.00001 0.00001 2.14616 D39 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D40 -2.01368 0.00000 -0.00001 0.00000 -0.00001 -2.01369 D41 -2.12347 0.00000 0.00001 0.00000 0.00001 -2.12346 D42 2.01344 0.00000 0.00001 -0.00001 0.00000 2.01344 D43 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00013 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-4.651251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.106 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,15) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7981 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0827 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.6615 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5989 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5095 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.011 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8067 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.8869 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.3061 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.807 -DE/DX = 0.0 ! ! A11 A(2,3,9) 123.306 -DE/DX = 0.0 ! ! A12 A(4,3,9) 116.8867 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7995 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0824 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.661 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5986 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.5092 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.0109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7292 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.9597 -DE/DX = 0.0 ! ! A21 A(4,5,15) 108.518 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.6461 -DE/DX = 0.0 ! ! A23 A(6,5,15) 108.6834 -DE/DX = 0.0 ! ! A24 A(11,5,15) 105.9342 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.9601 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.5179 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.6461 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.6836 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5534 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.6538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -164.3299 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.8774 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 79.4248 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -100.368 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.3256 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 162.666 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -82.4234 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 162.9429 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -73.7168 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 41.1938 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -81.159 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) 42.1814 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 157.092 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -179.7789 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 179.778 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5516 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 164.3286 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -79.4266 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -138.6564 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -15.8794 -DE/DX = 0.0 ! ! D25 D(9,3,4,13) 100.3654 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3162 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -162.6565 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 82.4331 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -162.9339 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 73.7258 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) -41.1846 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 81.1684 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -42.1719 -DE/DX = 0.0 ! ! D34 D(13,4,5,15) -157.0823 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0065 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -122.979 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 121.6523 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 122.9659 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.0066 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -115.3754 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) -121.6657 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 115.3618 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083828 1.414919 0.317850 2 6 0 1.258742 0.673937 -0.249199 3 6 0 1.264125 -0.663708 -0.249382 4 6 0 0.095226 -1.414285 0.317478 5 6 0 -1.245945 -0.775390 -0.088445 6 6 0 -1.252130 0.765357 -0.088325 7 1 0 0.092024 2.474889 0.002342 8 1 0 2.073621 1.272681 -0.640612 9 1 0 2.083796 -1.255765 -0.640960 10 1 0 0.111944 -2.474060 0.001655 11 1 0 -2.040362 -1.150396 0.583081 12 1 0 -2.049608 1.133870 0.583166 13 1 0 0.181785 -1.423199 1.424943 14 1 0 0.170271 1.424199 1.425321 15 1 0 -1.512325 -1.131196 -1.102969 16 1 0 -1.521235 1.119174 -1.102825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456734 1.337655 0.000000 4 C 2.829227 2.456738 1.500341 0.000000 5 C 2.594384 2.898250 2.517703 1.540032 0.000000 6 C 1.540030 2.517681 2.898224 2.594393 1.540759 7 H 1.105960 2.160540 3.359758 3.901921 3.516065 8 H 2.213178 1.084309 2.134935 3.471566 3.939417 9 H 3.471562 2.134934 1.084309 2.213175 3.409283 10 H 3.901914 3.359756 2.160537 1.105960 2.176571 11 H 3.341164 3.860696 3.442310 2.168160 1.105746 12 H 2.168163 3.442318 3.860732 3.341256 2.177661 13 H 3.047977 2.891464 2.133460 1.110879 2.179085 14 H 1.110878 2.133467 2.891453 3.047940 3.022474 15 H 3.324024 3.415588 2.942079 2.163799 1.107617 16 H 2.163796 2.941970 3.415445 3.323946 2.166594 6 7 8 9 10 6 C 0.000000 7 H 2.176572 0.000000 8 H 3.409254 2.405290 0.000000 9 H 3.939383 4.277707 2.528467 0.000000 10 H 3.516051 4.948989 4.277705 2.405286 0.000000 11 H 2.177661 4.245824 4.928852 4.303262 2.592791 12 H 1.105746 2.592735 4.303245 4.928881 4.245895 13 H 3.022560 4.150534 3.887586 2.813118 1.770575 14 H 2.179087 1.770576 2.813143 3.887584 4.150501 15 H 2.166591 4.098718 4.341821 3.627817 2.379438 16 H 1.107617 2.379487 3.627698 4.341648 4.098596 11 12 13 14 15 11 H 0.000000 12 H 2.284285 0.000000 13 H 2.391880 3.496613 0.000000 14 H 3.496399 2.391941 2.847421 0.000000 15 H 1.766906 2.874412 3.057059 3.969058 0.000000 16 H 2.874496 1.766907 3.969074 3.057083 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414619 0.094304 0.318263 2 6 0 -0.668980 1.301278 -0.169855 3 6 0 0.668676 1.301426 -0.169877 4 6 0 1.414607 0.094630 0.318232 5 6 0 0.770514 -1.214209 -0.175509 6 6 0 -0.770245 -1.214359 -0.175574 7 1 0 -2.474513 0.127520 0.004145 8 1 0 -1.264486 2.142621 -0.506365 9 1 0 1.263982 2.142903 -0.506409 10 1 0 2.474476 0.128076 0.004054 11 1 0 1.142332 -2.052809 0.441887 12 1 0 -1.141953 -2.053101 0.441694 13 1 0 1.423735 0.107635 1.428997 14 1 0 -1.423686 0.107264 1.429029 15 1 0 1.125389 -1.414220 -1.205497 16 1 0 -1.124999 -1.414314 -1.205614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088549 4.6008578 2.5802382 ********************************************************************** 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 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859153 0.000000 0.000000 0.000000 14 H 0.000000 0.859152 0.000000 0.000000 15 H 0.000000 0.000000 0.871826 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254794 2 C -0.156159 3 C -0.156157 4 C -0.254794 5 C -0.243392 6 C -0.243392 7 H 0.128690 8 H 0.134428 9 H 0.134428 10 H 0.128690 11 H 0.122204 12 H 0.122204 13 H 0.140847 14 H 0.140848 15 H 0.128174 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C -0.021731 3 C -0.021730 4 C 0.014743 5 C 0.006986 6 C 0.006988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656935865D+02 E-N=-2.509986177311D+02 KE=-2.116451151961D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|TW2115|14-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.0838282983,1.4149191959,0.3178501947|C,1.258742373 7,0.6739369819,-0.2491987925|C,1.2641251093,-0.6637075403,-0.249382288 8|C,0.0952256062,-1.4142845583,0.3174776574|C,-1.2459451459,-0.7753903 234,-0.0884445438|C,-1.2521295383,0.7653566375,-0.0883251604|H,0.09202 36333,2.4748885831,0.0023418227|H,2.0736206934,1.2726814927,-0.6406117 889|H,2.083796322,-1.2557653858,-0.6409597319|H,0.1119437903,-2.474060 4473,0.0016551297|H,-2.0403622619,-1.1503961902,0.5830814462|H,-2.0496 082367,1.1338696613,0.5831657984|H,0.1817852575,-1.423198613,1.4249431 404|H,0.1702710445,1.4241993348,1.4253209947|H,-1.5123248451,-1.131196 1545,-1.1029685766|H,-1.5212351005,1.1191743257,-1.1028253013||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=1.989e-009|RMSF=3.085e- 005|Dipole=-0.1779241,-0.0007379,0.0979223|PG=C01 [X(C6H10)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:50:20 2017. 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0838282983,1.4149191959,0.3178501947 C,0,1.2587423737,0.6739369819,-0.2491987925 C,0,1.2641251093,-0.6637075403,-0.2493822888 C,0,0.0952256062,-1.4142845583,0.3174776574 C,0,-1.2459451459,-0.7753903234,-0.0884445438 C,0,-1.2521295383,0.7653566375,-0.0883251604 H,0,0.0920236333,2.4748885831,0.0023418227 H,0,2.0736206934,1.2726814927,-0.6406117889 H,0,2.083796322,-1.2557653858,-0.6409597319 H,0,0.1119437903,-2.4740604473,0.0016551297 H,0,-2.0403622619,-1.1503961902,0.5830814462 H,0,-2.0496082367,1.1338696613,0.5831657984 H,0,0.1817852575,-1.423198613,1.4249431404 H,0,0.1702710445,1.4241993348,1.4253209947 H,0,-1.5123248451,-1.1311961545,-1.1029685766 H,0,-1.5212351005,1.1191743257,-1.1028253013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.54 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.106 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1109 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3377 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0843 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.54 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5408 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7981 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.0827 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.6615 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.5989 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.5095 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.011 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.8067 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.8869 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 123.3061 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.807 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 123.306 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 116.8867 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.7995 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0824 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.661 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5986 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 109.5092 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.0109 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.7292 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 108.9597 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 108.518 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.6461 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 108.6834 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 105.9342 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.7286 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.9601 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.5179 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.6461 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.6836 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 105.9343 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -41.5534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 138.6538 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -164.3299 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 15.8774 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 79.4248 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -100.368 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 39.3256 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 162.666 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -82.4234 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 162.9429 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -73.7168 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 41.1938 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -81.159 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) 42.1814 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,16) 157.092 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0009 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) -179.7789 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 179.778 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 41.5516 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 164.3286 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) -79.4266 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -138.6564 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -15.8794 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,13) 100.3654 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -39.3162 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -162.6565 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) 82.4331 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -162.9339 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 73.7258 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) -41.1846 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 81.1684 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -42.1719 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,15) -157.0823 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0065 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -122.979 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 121.6523 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 122.9659 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -0.0066 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -115.3754 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) -121.6657 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) 115.3618 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) -0.0069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083828 1.414919 0.317850 2 6 0 1.258742 0.673937 -0.249199 3 6 0 1.264125 -0.663708 -0.249382 4 6 0 0.095226 -1.414285 0.317478 5 6 0 -1.245945 -0.775390 -0.088445 6 6 0 -1.252130 0.765357 -0.088325 7 1 0 0.092024 2.474889 0.002342 8 1 0 2.073621 1.272681 -0.640612 9 1 0 2.083796 -1.255765 -0.640960 10 1 0 0.111944 -2.474060 0.001655 11 1 0 -2.040362 -1.150396 0.583081 12 1 0 -2.049608 1.133870 0.583166 13 1 0 0.181785 -1.423199 1.424943 14 1 0 0.170271 1.424199 1.425321 15 1 0 -1.512325 -1.131196 -1.102969 16 1 0 -1.521235 1.119174 -1.102825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500341 0.000000 3 C 2.456734 1.337655 0.000000 4 C 2.829227 2.456738 1.500341 0.000000 5 C 2.594384 2.898250 2.517703 1.540032 0.000000 6 C 1.540030 2.517681 2.898224 2.594393 1.540759 7 H 1.105960 2.160540 3.359758 3.901921 3.516065 8 H 2.213178 1.084309 2.134935 3.471566 3.939417 9 H 3.471562 2.134934 1.084309 2.213175 3.409283 10 H 3.901914 3.359756 2.160537 1.105960 2.176571 11 H 3.341164 3.860696 3.442310 2.168160 1.105746 12 H 2.168163 3.442318 3.860732 3.341256 2.177661 13 H 3.047977 2.891464 2.133460 1.110879 2.179085 14 H 1.110878 2.133467 2.891453 3.047940 3.022474 15 H 3.324024 3.415588 2.942079 2.163799 1.107617 16 H 2.163796 2.941970 3.415445 3.323946 2.166594 6 7 8 9 10 6 C 0.000000 7 H 2.176572 0.000000 8 H 3.409254 2.405290 0.000000 9 H 3.939383 4.277707 2.528467 0.000000 10 H 3.516051 4.948989 4.277705 2.405286 0.000000 11 H 2.177661 4.245824 4.928852 4.303262 2.592791 12 H 1.105746 2.592735 4.303245 4.928881 4.245895 13 H 3.022560 4.150534 3.887586 2.813118 1.770575 14 H 2.179087 1.770576 2.813143 3.887584 4.150501 15 H 2.166591 4.098718 4.341821 3.627817 2.379438 16 H 1.107617 2.379487 3.627698 4.341648 4.098596 11 12 13 14 15 11 H 0.000000 12 H 2.284285 0.000000 13 H 2.391880 3.496613 0.000000 14 H 3.496399 2.391941 2.847421 0.000000 15 H 1.766906 2.874412 3.057059 3.969058 0.000000 16 H 2.874496 1.766907 3.969074 3.057083 2.250388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414619 0.094304 0.318263 2 6 0 -0.668980 1.301278 -0.169855 3 6 0 0.668676 1.301426 -0.169877 4 6 0 1.414607 0.094630 0.318232 5 6 0 0.770514 -1.214209 -0.175509 6 6 0 -0.770245 -1.214359 -0.175574 7 1 0 -2.474513 0.127520 0.004145 8 1 0 -1.264486 2.142621 -0.506365 9 1 0 1.263982 2.142903 -0.506409 10 1 0 2.474476 0.128076 0.004054 11 1 0 1.142332 -2.052809 0.441887 12 1 0 -1.141953 -2.053101 0.441694 13 1 0 1.423735 0.107635 1.428997 14 1 0 -1.423686 0.107264 1.429029 15 1 0 1.125389 -1.414220 -1.205497 16 1 0 -1.124999 -1.414314 -1.205614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088549 4.6008578 2.5802382 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 146.4656935865 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\IRC\IRC product.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=895192. 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) = -0.178023381781E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-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 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243392 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871310 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877796 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859153 0.000000 0.000000 0.000000 14 H 0.000000 0.859152 0.000000 0.000000 15 H 0.000000 0.000000 0.871826 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254794 2 C -0.156159 3 C -0.156157 4 C -0.254794 5 C -0.243392 6 C -0.243392 7 H 0.128690 8 H 0.134428 9 H 0.134428 10 H 0.128690 11 H 0.122204 12 H 0.122204 13 H 0.140847 14 H 0.140848 15 H 0.128174 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 2 C -0.021731 3 C -0.021730 4 C 0.014743 5 C 0.006986 6 C 0.006988 APT charges: 1 1 C -0.271750 2 C -0.143339 3 C -0.143334 4 C -0.271753 5 C -0.218683 6 C -0.218683 7 H 0.129018 8 H 0.146464 9 H 0.146464 10 H 0.129019 11 H 0.111871 12 H 0.111872 13 H 0.129668 14 H 0.129668 15 H 0.116735 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013063 2 C 0.003126 3 C 0.003129 4 C -0.013066 5 C 0.009923 6 C 0.009925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656935865D+02 E-N=-2.509986177296D+02 KE=-2.116451151991D+01 Exact polarizability: 57.668 0.002 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.002 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 --- -43.2604 -2.4806 -0.9013 -0.0043 0.2521 0.6127 Low frequencies --- 3.1956 170.1305 366.9298 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6160638 2.1082854 5.5104602 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 -- -43.2595 170.1305 366.9297 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 0.02 -0.02 0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 3 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 4 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 5 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 6 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 7 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 8 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 9 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 10 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 11 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 12 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 13 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 14 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 15 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 16 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6906 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 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 3 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 4 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 5 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 6 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 7 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 10 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 11 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 12 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 13 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 14 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 15 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 16 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 7 8 9 A A A Frequencies -- 746.6216 776.8245 910.6718 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3557 43.5992 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.12 -0.04 0.06 2 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 3 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 4 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 5 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 6 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 7 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 8 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 10 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 11 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 12 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 0.27 0.09 0.13 13 1 0.19 0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 14 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 15 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 0.15 0.00 0.07 16 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0247 939.2887 987.4070 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2435 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 2 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 3 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 4 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 5 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 6 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 7 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 8 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 9 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 10 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 11 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 12 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 13 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 14 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 15 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 16 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4742 1048.8273 1075.1931 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0372 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 3 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 4 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 5 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 6 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 7 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 9 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 10 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 11 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 12 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 13 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 14 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 15 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 17 18 A A A Frequencies -- 1117.7044 1143.1414 1157.8396 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8576 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 2 6 0.00 0.04 -0.05 0.02 0.01 0.02 0.01 0.02 0.00 3 6 0.00 0.04 -0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 4 6 0.02 -0.05 0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 5 6 0.02 0.03 0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 6 6 -0.02 0.03 0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 7 1 0.00 0.31 -0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 8 1 -0.25 -0.07 0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 9 1 0.25 -0.07 0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 10 1 0.00 0.31 -0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 11 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 12 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 13 1 0.06 -0.52 0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 14 1 -0.05 -0.52 0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 15 1 -0.17 -0.09 -0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 16 1 0.17 -0.09 -0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2749 1173.3471 1177.0892 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 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 3 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 4 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 5 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 6 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 7 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 8 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 9 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 10 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 11 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 12 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 13 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 14 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 15 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 16 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 22 23 24 A A A Frequencies -- 1240.6961 1258.4837 1272.6710 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 0.04 -0.03 -0.03 2 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 0.02 -0.01 3 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 -0.02 0.01 4 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 0.04 0.03 0.03 5 6 0.00 -0.01 0.02 0.19 0.08 0.03 0.01 -0.04 -0.01 6 6 0.00 -0.01 0.02 -0.19 0.08 0.03 0.01 0.04 0.01 7 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 -0.10 0.11 0.40 8 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 -0.02 0.00 0.00 9 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 -0.02 0.00 0.00 10 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 -0.10 -0.11 -0.40 11 1 0.22 0.15 0.11 0.02 0.03 0.05 -0.07 0.12 0.23 12 1 -0.22 0.15 0.11 -0.02 0.03 0.05 -0.07 -0.12 -0.23 13 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 -0.41 -0.07 0.02 14 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 -0.41 0.07 -0.02 15 1 0.39 0.34 0.08 -0.01 0.01 -0.02 -0.06 0.25 -0.08 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 -0.06 -0.25 0.08 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 22.2603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 5 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 6 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 7 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 8 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 11 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 12 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 13 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 14 1 0.28 0.02 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 15 1 -0.17 0.35 -0.15 -0.02 0.01 -0.01 -0.29 0.36 -0.19 16 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5490 1322.9231 1339.9972 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3781 5.1779 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 3 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 4 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 5 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 6 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 7 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 8 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 10 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 12 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 13 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 14 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 15 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 16 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4533 1786.2623 2655.9742 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 -0.06 -0.09 0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 2 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 3 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 4 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 5 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 6 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 0.05 7 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 8 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 9 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 -0.01 -0.02 0.01 10 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 11 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 0.15 -0.33 0.22 12 1 -0.35 0.23 0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 13 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 14 1 0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 15 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 -0.15 0.10 0.42 16 1 -0.32 0.17 0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 34 35 36 A A A Frequencies -- 2667.1400 2675.5288 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5772 7.1260 94.2639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 5 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 6 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 7 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 8 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 9 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 10 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 11 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 12 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 13 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 14 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 15 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 16 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 37 38 39 A A A Frequencies -- 2739.9557 2741.0030 2741.6125 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6616 43.8188 35.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 5 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 6 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 7 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 8 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 9 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 10 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 -0.12 0.00 0.04 11 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 12 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 -0.15 -0.35 0.27 13 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 14 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 15 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 16 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 40 41 42 A A A Frequencies -- 2742.4810 2755.2090 2768.3255 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2216 73.0364 55.4437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 2 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 3 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 4 6 0.04 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.50 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 8 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 9 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 10 1 -0.49 -0.02 0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 11 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 12 1 0.05 0.13 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 13 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 14 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 15 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 391.58126 392.26190 699.44753 X -0.00147 1.00000 0.00000 Y 0.99999 0.00147 -0.00316 Z 0.00316 0.00000 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) 84.91719 (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 1351.43 1420.66 1423.63 1509.03 1546.96 1608.13 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.68 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 0.631259D-49 -49.199792 -113.286709 Total V=0 0.110884D+14 13.044868 30.036918 Vib (Bot) 0.184072D-61 -61.735013 -142.150120 Vib (Bot) 1 0.118449D+01 0.073530 0.169310 Vib (Bot) 2 0.497206D+00 -0.303464 -0.698751 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323331D+01 0.509647 1.173507 Vib (V=0) 1 0.178569D+01 0.251807 0.579807 Vib (V=0) 2 0.120513D+01 0.081035 0.186591 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 -0.000016862 -0.000094773 -0.000000652 2 6 -0.000049921 -0.000060660 0.000012956 3 6 -0.000050535 0.000060296 0.000013092 4 6 -0.000017494 0.000094740 -0.000000632 5 6 0.000037309 0.000025151 0.000007888 6 6 0.000037622 -0.000024850 0.000007952 7 1 -0.000002616 0.000051178 -0.000024086 8 1 0.000024645 0.000017063 -0.000001838 9 1 0.000024830 -0.000016927 -0.000001872 10 1 -0.000002203 -0.000051268 -0.000024153 11 1 -0.000008998 0.000004264 0.000006950 12 1 -0.000008993 -0.000004335 0.000006911 13 1 0.000019003 0.000004981 0.000014476 14 1 0.000019034 -0.000004848 0.000014489 15 1 -0.000002412 -0.000003547 -0.000015703 16 1 -0.000002409 0.000003534 -0.000015778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094773 RMS 0.000030850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067365 RMS 0.000016108 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: D43 D42 D40 D41 D37 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D39 D38 D36 D35 D34 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 60.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011534 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R2 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91010 R3 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R4 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R5 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R6 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R7 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R8 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R9 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R12 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 A1 1.95124 0.00001 0.00000 0.00004 0.00004 1.95129 A2 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A3 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A4 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A5 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A6 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A7 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A8 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A11 2.15210 0.00000 0.00000 0.00004 0.00004 2.15213 A12 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A13 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A14 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A15 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A16 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A17 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A18 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A19 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A20 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A21 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A22 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A23 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A25 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A26 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A27 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A28 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -0.72524 -0.00001 0.00000 -0.00005 -0.00005 -0.72529 D2 2.41997 0.00000 0.00000 0.00022 0.00022 2.42019 D3 -2.86810 0.00000 0.00000 0.00006 0.00006 -2.86803 D4 0.27711 0.00000 0.00000 0.00033 0.00033 0.27744 D5 1.38622 0.00000 0.00000 0.00012 0.00012 1.38635 D6 -1.75175 0.00001 0.00000 0.00039 0.00039 -1.75136 D7 0.68636 0.00001 0.00000 0.00012 0.00012 0.68648 D8 2.83906 0.00000 0.00000 0.00008 0.00008 2.83914 D9 -1.43856 0.00000 0.00000 0.00012 0.00012 -1.43844 D10 2.84389 0.00000 0.00000 0.00004 0.00004 2.84393 D11 -1.28660 -0.00001 0.00000 0.00000 0.00000 -1.28660 D12 0.71897 0.00000 0.00000 0.00004 0.00004 0.71901 D13 -1.41649 0.00001 0.00000 0.00015 0.00015 -1.41634 D14 0.73620 0.00000 0.00000 0.00012 0.00012 0.73632 D15 2.74177 0.00001 0.00000 0.00015 0.00015 2.74193 D16 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D17 -3.13773 0.00001 0.00000 0.00028 0.00028 -3.13745 D18 3.13772 -0.00001 0.00000 -0.00030 -0.00030 3.13742 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 0.72521 0.00001 0.00000 0.00002 0.00002 0.72523 D21 2.86808 0.00000 0.00000 -0.00009 -0.00009 2.86799 D22 -1.38626 0.00000 0.00000 -0.00015 -0.00015 -1.38641 D23 -2.42001 0.00000 0.00000 -0.00026 -0.00026 -2.42027 D24 -0.27715 0.00000 0.00000 -0.00037 -0.00037 -0.27751 D25 1.75171 -0.00001 0.00000 -0.00043 -0.00043 1.75127 D26 -0.68620 -0.00001 0.00000 0.00004 0.00004 -0.68615 D27 -2.83889 0.00000 0.00000 0.00008 0.00008 -2.83881 D28 1.43873 0.00000 0.00000 0.00005 0.00005 1.43877 D29 -2.84373 0.00000 0.00000 0.00012 0.00012 -2.84361 D30 1.28676 0.00001 0.00000 0.00016 0.00016 1.28691 D31 -0.71881 0.00000 0.00000 0.00012 0.00012 -0.71869 D32 1.41666 -0.00001 0.00000 0.00001 0.00001 1.41667 D33 -0.73604 0.00000 0.00000 0.00005 0.00005 -0.73599 D34 -2.74160 -0.00001 0.00000 0.00001 0.00001 -2.74159 D35 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00023 D36 -2.14639 0.00000 0.00000 -0.00014 -0.00014 -2.14653 D37 2.12323 0.00000 0.00000 -0.00012 -0.00012 2.12311 D38 2.14616 0.00000 0.00000 -0.00009 -0.00009 2.14607 D39 -0.00012 0.00000 0.00000 -0.00011 -0.00011 -0.00023 D40 -2.01368 0.00000 0.00000 -0.00009 -0.00009 -2.01377 D41 -2.12347 0.00000 0.00000 -0.00011 -0.00011 -2.12358 D42 2.01344 0.00000 0.00000 -0.00014 -0.00014 2.01330 D43 -0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00024 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-4.814835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5003 -DE/DX = 0.0 ! ! R2 R(1,6) 1.54 -DE/DX = 0.0 ! ! R3 R(1,7) 1.106 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.1109 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3377 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5003 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(4,5) 1.54 -DE/DX = 0.0 ! ! R10 R(4,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(4,13) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5408 -DE/DX = -0.0001 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,15) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7981 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.0827 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.6615 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.5989 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5095 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.011 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.8067 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.8869 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.3061 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.807 -DE/DX = 0.0 ! ! A11 A(2,3,9) 123.306 -DE/DX = 0.0 ! ! A12 A(4,3,9) 116.8867 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.7995 -DE/DX = 0.0 ! ! A14 A(3,4,10) 111.0824 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.661 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.5986 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.5092 -DE/DX = 0.0 ! ! A18 A(10,4,13) 106.0109 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7292 -DE/DX = 0.0 ! ! A20 A(4,5,11) 108.9597 -DE/DX = 0.0 ! ! A21 A(4,5,15) 108.518 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.6461 -DE/DX = 0.0 ! ! A23 A(6,5,15) 108.6834 -DE/DX = 0.0 ! ! A24 A(11,5,15) 105.9342 -DE/DX = 0.0 ! ! A25 A(1,6,5) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.9601 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.5179 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.6461 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.6836 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -41.5534 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 138.6538 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -164.3299 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 15.8774 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 79.4248 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -100.368 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 39.3256 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 162.666 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -82.4234 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 162.9429 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -73.7168 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 41.1938 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -81.159 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) 42.1814 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 157.092 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -179.7789 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 179.778 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.5516 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 164.3286 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -79.4266 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -138.6564 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -15.8794 -DE/DX = 0.0 ! ! D25 D(9,3,4,13) 100.3654 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -39.3162 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -162.6565 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 82.4331 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -162.9339 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 73.7258 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) -41.1846 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 81.1684 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -42.1719 -DE/DX = 0.0 ! ! D34 D(13,4,5,15) -157.0823 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0065 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -122.979 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 121.6523 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 122.9659 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.0066 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -115.3754 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) -121.6657 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 115.3618 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|TW2115|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.0838282983,1.4149191959,0.3178501947|C,1.2587 423737,0.6739369819,-0.2491987925|C,1.2641251093,-0.6637075403,-0.2493 822888|C,0.0952256062,-1.4142845583,0.3174776574|C,-1.2459451459,-0.77 53903234,-0.0884445438|C,-1.2521295383,0.7653566375,-0.0883251604|H,0. 0920236333,2.4748885831,0.0023418227|H,2.0736206934,1.2726814927,-0.64 06117889|H,2.083796322,-1.2557653858,-0.6409597319|H,0.1119437903,-2.4 740604473,0.0016551297|H,-2.0403622619,-1.1503961902,0.5830814462|H,-2 .0496082367,1.1338696613,0.5831657984|H,0.1817852575,-1.423198613,1.42 49431404|H,0.1702710445,1.4241993348,1.4253209947|H,-1.5123248451,-1.1 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:50:54 2017.