Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.08826 1.40861 0.32676 H 0.17504 1.39566 1.43453 H 0.10013 2.47462 0.03173 C 1.25771 0.67068 -0.25682 H 2.06697 1.26931 -0.65953 C 1.25957 -0.66715 -0.25689 C 0.09218 -1.40839 0.32661 H 0.107 -2.47433 0.03145 H 2.07048 -1.26349 -0.65967 H 0.17896 -1.39535 1.43439 C -1.24666 -0.77218 -0.09244 H -2.04734 -1.14624 0.57199 H -1.50313 -1.12867 -1.10932 C -1.24878 0.76872 -0.09243 H -1.50614 1.12452 -1.10933 H -2.05055 1.14057 0.57193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1062 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,14) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1062 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,11) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1077 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1077 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0379 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7246 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5253 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2076 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.6981 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4854 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0359 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5218 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4422 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.5221 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4421 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0356 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2075 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7241 estimate D2E/DX2 ! ! A15 A(6,7,11) 111.4866 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.0378 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.6979 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.5249 estimate D2E/DX2 ! ! A19 A(7,11,12) 109.0384 estimate D2E/DX2 ! ! A20 A(7,11,13) 108.5461 estimate D2E/DX2 ! ! A21 A(7,11,14) 114.4697 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9692 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.7131 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.7552 estimate D2E/DX2 ! ! A25 A(1,14,11) 114.4692 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.546 estimate D2E/DX2 ! ! A27 A(1,14,16) 109.0389 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.7553 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.7131 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9693 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.8003 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.1032 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5865 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5099 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 137.3575 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -42.7389 estimate D2E/DX2 ! ! D7 D(2,1,14,11) -79.9167 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 158.3963 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 43.3874 estimate D2E/DX2 ! ! D10 D(3,1,14,11) 164.0874 estimate D2E/DX2 ! ! D11 D(3,1,14,15) 42.4004 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -72.6084 estimate D2E/DX2 ! ! D13 D(4,1,14,11) 40.4561 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -81.2309 estimate D2E/DX2 ! ! D15 D(4,1,14,16) 163.7602 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0007 estimate D2E/DX2 ! ! D17 D(1,4,6,9) -179.8971 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.8964 estimate D2E/DX2 ! ! D19 D(5,4,6,9) -0.0001 estimate D2E/DX2 ! ! D20 D(4,6,7,8) 165.5089 estimate D2E/DX2 ! ! D21 D(4,6,7,10) -78.1048 estimate D2E/DX2 ! ! D22 D(4,6,7,11) 42.7374 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -14.5881 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 101.7982 estimate D2E/DX2 ! ! D25 D(9,6,7,11) -137.3596 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -163.7523 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 81.2391 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -40.4482 estimate D2E/DX2 ! ! D29 D(8,7,11,12) 72.6158 estimate D2E/DX2 ! ! D30 D(8,7,11,13) -42.3927 estimate D2E/DX2 ! ! D31 D(8,7,11,14) -164.08 estimate D2E/DX2 ! ! D32 D(10,7,11,12) -43.3796 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -158.3882 estimate D2E/DX2 ! ! D34 D(10,7,11,14) 79.9246 estimate D2E/DX2 ! ! D35 D(7,11,14,1) -0.0054 estimate D2E/DX2 ! ! D36 D(7,11,14,15) 121.5669 estimate D2E/DX2 ! ! D37 D(7,11,14,16) -122.9461 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 122.9351 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.4926 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0056 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -121.5781 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0058 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4812 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 0.088259 1.408605 0.326756 2 1 0 0.175044 1.395656 1.434532 3 1 0 0.100132 2.474620 0.031730 4 6 0 1.257713 0.670682 -0.256815 5 1 0 2.066965 1.269308 -0.659531 6 6 0 1.259569 -0.667154 -0.256889 7 6 0 0.092178 -1.408391 0.326612 8 1 0 0.107003 -2.474331 0.031449 9 1 0 2.070479 -1.263487 -0.659673 10 1 0 0.178963 -1.395345 1.434388 11 6 0 -1.246655 -0.772180 -0.092436 12 1 0 -2.047338 -1.146238 0.571992 13 1 0 -1.503134 -1.128671 -1.109321 14 6 0 -1.248779 0.768724 -0.092427 15 1 0 -1.506137 1.124521 -1.109334 16 1 0 -2.050554 1.140565 0.571926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111246 0.000000 3 H 1.106151 1.771335 0.000000 4 C 1.500902 2.135044 2.162740 0.000000 5 H 2.215275 2.824965 2.408122 1.084169 0.000000 6 C 2.453851 2.879633 3.361300 1.337837 2.136327 7 C 2.816999 3.016129 3.894200 2.453855 3.470207 8 H 3.894194 4.117046 4.948956 3.361300 4.281791 9 H 3.470204 3.879357 4.281793 2.136327 2.532797 10 H 3.016158 2.791004 4.117073 2.879642 3.879359 11 C 2.591050 3.008716 3.517238 2.894949 3.933109 12 H 3.338883 3.484850 4.244305 3.861539 4.927373 13 H 3.321539 3.957233 4.105626 3.403926 4.324144 14 C 1.540400 2.179890 2.178315 2.513790 3.400934 15 H 2.164522 3.061231 2.388492 2.927734 3.604212 16 H 2.169441 2.400510 2.587849 3.442707 4.299654 6 7 8 9 10 6 C 0.000000 7 C 1.500902 0.000000 8 H 2.162738 1.106151 0.000000 9 H 1.084169 2.215272 2.408118 0.000000 10 H 2.135038 1.111247 1.771335 2.824944 0.000000 11 C 2.513809 1.540402 2.178315 3.400958 2.179888 12 H 3.442702 2.169439 2.587895 4.299670 2.400458 13 H 2.927826 2.164525 2.388451 3.604312 3.061212 14 C 2.894927 2.591059 3.517228 3.933081 3.008788 15 H 3.403805 3.321475 4.105526 4.323998 3.957248 16 H 3.861567 3.338960 4.244366 4.927394 3.485029 11 12 13 14 15 11 C 0.000000 12 H 1.105657 0.000000 13 H 1.107665 1.767280 0.000000 14 C 1.540905 2.178584 2.167689 0.000000 15 H 2.167692 2.876822 2.253194 1.107666 0.000000 16 H 2.178583 2.286805 2.876750 1.105655 1.767281 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 -1.408504 0.093985 0.328046 2 1 0 -1.395482 0.105303 1.439157 3 1 0 -2.474493 0.127246 0.034564 4 6 0 -0.669053 1.299426 -0.174777 5 1 0 -1.266620 2.134936 -0.521560 6 6 0 0.668785 1.299558 -0.174796 7 6 0 1.408494 0.094272 0.328019 8 1 0 2.474463 0.127738 0.034488 9 1 0 1.266177 2.135186 -0.521597 10 1 0 1.395522 0.105624 1.439132 11 6 0 0.770571 -1.212182 -0.180973 12 1 0 1.143573 -2.056630 0.427512 13 1 0 1.126766 -1.399452 -1.212950 14 6 0 -0.770334 -1.212314 -0.181026 15 1 0 -1.126428 -1.399542 -1.213047 16 1 0 -1.143232 -2.056886 0.427349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174160 4.6014084 2.5921702 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 146.5307812151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175970550376E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156309 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156308 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877754 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871629 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.871628 0.000000 16 H 0.000000 0.000000 0.000000 0.877755 Mulliken charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156309 5 H 0.134608 6 C -0.156308 7 C -0.254887 8 H 0.128597 9 H 0.134607 10 H 0.140912 11 C -0.243538 12 H 0.122246 13 H 0.128371 14 C -0.243537 15 H 0.128372 16 H 0.122245 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021702 6 C -0.021701 7 C 0.014622 11 C 0.007078 14 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= 1.465307812151D+02 E-N=-2.511306578187D+02 KE=-2.116452891379D+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 0.000016222 0.000211440 -0.000190003 2 1 -0.000016002 0.000075122 -0.000233705 3 1 -0.000001479 -0.000219750 -0.000014973 4 6 0.000010997 0.000093097 0.000175479 5 1 -0.000055200 -0.000036513 0.000072174 6 6 0.000011205 -0.000093354 0.000175247 7 6 0.000016423 -0.000210681 -0.000189677 8 1 -0.000002104 0.000219668 -0.000015060 9 1 -0.000055248 0.000036452 0.000072205 10 1 -0.000015810 -0.000075191 -0.000233915 11 6 0.000001933 -0.000069049 0.000115936 12 1 0.000052224 0.000013602 -0.000005245 13 1 -0.000008422 0.000016707 0.000080414 14 6 0.000001697 0.000068373 0.000115375 15 1 -0.000008301 -0.000016758 0.000080670 16 1 0.000051865 -0.000013163 -0.000004920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233915 RMS 0.000105462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235302 RMS 0.000076817 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27160 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=-1.73521504D-05 EMin= 2.82113118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572223 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R7 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R11 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R13 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R16 2.08939 -0.00004 0.00000 -0.00014 -0.00014 2.08925 A1 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A2 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A3 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A4 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A5 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A6 1.94579 0.00007 0.00000 0.00220 0.00218 1.94797 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A9 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A10 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A11 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A14 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A15 1.94581 0.00007 0.00000 0.00220 0.00218 1.94799 A16 1.85071 0.00001 0.00000 -0.00040 -0.00041 1.85030 A17 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91157 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A20 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A21 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A24 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A25 1.99786 0.00002 0.00000 0.00198 0.00197 1.99983 A26 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A27 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A28 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A29 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -1.77675 0.00003 0.00000 0.00683 0.00683 -1.76992 D2 1.36316 0.00009 0.00000 0.00899 0.00899 1.37215 D3 0.25458 0.00001 0.00000 0.00576 0.00576 0.26034 D4 -2.88869 0.00007 0.00000 0.00791 0.00792 -2.88078 D5 2.39734 0.00010 0.00000 0.00649 0.00650 2.40384 D6 -0.74593 0.00015 0.00000 0.00865 0.00865 -0.73728 D7 -1.39481 -0.00008 0.00000 -0.00875 -0.00875 -1.40356 D8 2.76454 -0.00002 0.00000 -0.00916 -0.00915 2.75538 D9 0.75725 -0.00001 0.00000 -0.00819 -0.00819 0.74907 D10 2.86387 -0.00007 0.00000 -0.00772 -0.00773 2.85614 D11 0.74003 -0.00001 0.00000 -0.00813 -0.00813 0.73190 D12 -1.26726 0.00000 0.00000 -0.00716 -0.00717 -1.27442 D13 0.70609 -0.00015 0.00000 -0.00826 -0.00826 0.69783 D14 -1.41775 -0.00008 0.00000 -0.00867 -0.00867 -1.42641 D15 2.85816 -0.00008 0.00000 -0.00770 -0.00770 2.85045 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -3.13980 -0.00006 0.00000 -0.00230 -0.00230 3.14109 D18 3.13978 0.00006 0.00000 0.00230 0.00230 -3.14110 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88868 -0.00007 0.00000 -0.00791 -0.00792 2.88076 D21 -1.36319 -0.00009 0.00000 -0.00899 -0.00899 -1.37217 D22 0.74591 -0.00015 0.00000 -0.00865 -0.00865 0.73726 D23 -0.25461 -0.00001 0.00000 -0.00576 -0.00576 -0.26037 D24 1.77671 -0.00003 0.00000 -0.00684 -0.00683 1.76988 D25 -2.39738 -0.00010 0.00000 -0.00649 -0.00650 -2.40387 D26 -2.85802 0.00008 0.00000 0.00770 0.00770 -2.85032 D27 1.41789 0.00008 0.00000 0.00867 0.00867 1.42656 D28 -0.70595 0.00015 0.00000 0.00826 0.00826 -0.69769 D29 1.26739 0.00000 0.00000 0.00717 0.00717 1.27455 D30 -0.73989 0.00001 0.00000 0.00813 0.00813 -0.73176 D31 -2.86374 0.00007 0.00000 0.00773 0.00773 -2.85601 D32 -0.75712 0.00001 0.00000 0.00819 0.00819 -0.74893 D33 -2.76440 0.00002 0.00000 0.00916 0.00916 -2.75524 D34 1.39495 0.00008 0.00000 0.00875 0.00875 1.40370 D35 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00010 D36 2.12174 -0.00002 0.00000 0.00056 0.00056 2.12230 D37 -2.14581 -0.00002 0.00000 -0.00036 -0.00036 -2.14617 D38 2.14562 0.00002 0.00000 0.00035 0.00035 2.14598 D39 -2.01573 0.00000 0.00000 0.00092 0.00091 -2.01481 D40 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D41 -2.12194 0.00002 0.00000 -0.00056 -0.00056 -2.12250 D42 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D43 2.01553 0.00000 0.00000 -0.00092 -0.00092 2.01461 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021706 0.001800 NO RMS Displacement 0.005720 0.001200 NO Predicted change in Energy=-8.747936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088049 1.411369 0.323339 2 1 0 0.173935 1.407139 1.430868 3 1 0 0.099768 2.474846 0.020499 4 6 0 1.259155 0.670725 -0.252945 5 1 0 2.070146 1.268391 -0.653228 6 6 0 1.261011 -0.667193 -0.253020 7 6 0 0.091976 -1.411155 0.323195 8 1 0 0.106639 -2.474556 0.020217 9 1 0 2.073658 -1.262561 -0.653370 10 1 0 0.177887 -1.406831 1.430723 11 6 0 -1.246959 -0.772248 -0.090863 12 1 0 -2.045621 -1.146015 0.576035 13 1 0 -1.507506 -1.128122 -1.106794 14 6 0 -1.249084 0.768790 -0.090855 15 1 0 -1.510507 1.123958 -1.106809 16 1 0 -2.048838 1.140348 0.575967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110863 0.000000 3 H 1.105818 1.770492 0.000000 4 C 1.500715 2.134300 2.161898 0.000000 5 H 2.214234 2.821050 2.406623 1.084037 0.000000 6 C 2.455290 2.884453 3.360909 1.337920 2.135732 7 C 2.822527 3.029264 3.897780 2.455294 3.470810 8 H 3.897774 4.130620 4.949407 3.360908 4.280016 9 H 3.470808 3.883336 4.280018 2.135732 2.530954 10 H 3.029294 2.813973 4.130648 2.884462 3.883337 11 C 2.592681 3.014023 3.517058 2.896386 3.934927 12 H 3.340153 3.489379 4.245227 3.861256 4.927472 13 H 3.322664 3.961632 4.103109 3.408713 4.329965 14 C 1.540256 2.179017 2.177711 2.515383 3.403403 15 H 2.164095 3.058977 2.385101 2.933518 3.612156 16 H 2.168770 2.396405 2.589583 3.442450 4.300389 6 7 8 9 10 6 C 0.000000 7 C 1.500715 0.000000 8 H 2.161896 1.105818 0.000000 9 H 1.084038 2.214232 2.406619 0.000000 10 H 2.134294 1.110863 1.770491 2.821029 0.000000 11 C 2.515402 1.540258 2.177710 3.403427 2.179015 12 H 3.442443 2.168766 2.589628 4.300404 2.396352 13 H 2.933611 2.164098 2.385058 3.612257 3.058957 14 C 2.896363 2.592689 3.517046 3.934898 3.014095 15 H 3.408590 3.322598 4.103005 4.329817 3.961645 16 H 3.861286 3.340231 4.245288 4.927496 3.489561 11 12 13 14 15 11 C 0.000000 12 H 1.105584 0.000000 13 H 1.107541 1.766862 0.000000 14 C 1.541039 2.178461 2.167300 0.000000 15 H 2.167302 2.875950 2.252082 1.107541 0.000000 16 H 2.178462 2.286366 2.875879 1.105583 1.766863 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 -1.411269 0.094106 0.324090 2 1 0 -1.406967 0.105488 1.434886 3 1 0 -2.474720 0.127482 0.022774 4 6 0 -0.669100 1.300283 -0.172364 5 1 0 -1.265708 2.137070 -0.517304 6 6 0 0.668820 1.300420 -0.172384 7 6 0 1.411258 0.094405 0.324064 8 1 0 2.474687 0.127995 0.022697 9 1 0 1.265246 2.137330 -0.517342 10 1 0 1.407006 0.105824 1.434860 11 6 0 0.770644 -1.212911 -0.178858 12 1 0 1.143361 -2.054996 0.432936 13 1 0 1.126218 -1.405170 -1.209998 14 6 0 -0.770395 -1.213051 -0.178913 15 1 0 -1.125864 -1.405268 -1.210098 16 1 0 -1.143004 -2.055263 0.432771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128015 4.6016616 2.5870755 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 146.5042401286 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177225033221E-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 0.000043939 -0.000104636 -0.000047126 2 1 0.000035374 0.000047861 0.000007237 3 1 -0.000004727 -0.000014988 -0.000086094 4 6 -0.000185589 -0.000175312 -0.000031939 5 1 0.000098343 0.000024887 0.000100794 6 6 -0.000185965 0.000174736 -0.000031849 7 6 0.000043626 0.000104918 -0.000047037 8 1 -0.000004728 0.000014852 -0.000086128 9 1 0.000098418 -0.000024586 0.000100795 10 1 0.000035541 -0.000047787 0.000007168 11 6 0.000045652 0.000075611 0.000031842 12 1 -0.000013195 0.000024288 0.000039553 13 1 -0.000019777 0.000005558 -0.000014267 14 6 0.000045966 -0.000075555 0.000031605 15 1 -0.000019710 -0.000005593 -0.000014180 16 1 -0.000013170 -0.000024254 0.000039626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185965 RMS 0.000072098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200454 RMS 0.000042624 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=-8.75D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3236D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36082 0.56123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.93088009D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81794 -0.81794 Iteration 1 RMS(Cart)= 0.00790356 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00003827 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R2 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R13 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R16 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A3 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A4 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A5 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A6 1.94797 0.00005 0.00179 0.00102 0.00277 1.95074 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A8 2.08821 0.00001 0.00176 0.00073 0.00246 2.09066 A9 2.15349 -0.00001 -0.00080 -0.00044 -0.00123 2.15226 A10 2.08821 0.00001 0.00176 0.00073 0.00246 2.09067 A11 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A14 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A15 1.94799 0.00005 0.00179 0.00102 0.00277 1.95076 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.90242 0.00001 -0.00054 -0.00015 -0.00068 1.90173 A20 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A21 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A24 1.89758 -0.00002 -0.00045 -0.00023 -0.00067 1.89691 A25 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A26 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A27 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A28 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A29 1.91460 0.00001 -0.00021 -0.00070 -0.00089 1.91371 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.76992 0.00007 0.00559 0.01027 0.01585 -1.75407 D2 1.37215 0.00004 0.00735 0.00438 0.01173 1.38388 D3 0.26034 0.00006 0.00471 0.00987 0.01459 0.27493 D4 -2.88078 0.00002 0.00647 0.00398 0.01047 -2.87031 D5 2.40384 0.00007 0.00531 0.00912 0.01444 2.41827 D6 -0.73728 0.00004 0.00708 0.00323 0.01031 -0.72697 D7 -1.40356 -0.00003 -0.00716 -0.00390 -0.01106 -1.41462 D8 2.75538 0.00000 -0.00749 -0.00425 -0.01174 2.74365 D9 0.74907 -0.00002 -0.00670 -0.00450 -0.01120 0.73787 D10 2.85614 -0.00004 -0.00632 -0.00402 -0.01034 2.84580 D11 0.73190 -0.00001 -0.00665 -0.00437 -0.01102 0.72088 D12 -1.27442 -0.00003 -0.00586 -0.00461 -0.01048 -1.28490 D13 0.69783 -0.00004 -0.00676 -0.00309 -0.00985 0.68798 D14 -1.42641 -0.00002 -0.00709 -0.00344 -0.01053 -1.43694 D15 2.85045 -0.00004 -0.00630 -0.00368 -0.00999 2.84047 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 3.14109 0.00004 -0.00188 0.00629 0.00440 -3.13770 D18 -3.14110 -0.00004 0.00188 -0.00629 -0.00440 3.13768 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.88076 -0.00002 -0.00647 -0.00399 -0.01047 2.87029 D21 -1.37217 -0.00004 -0.00735 -0.00438 -0.01173 -1.38391 D22 0.73726 -0.00004 -0.00707 -0.00323 -0.01032 0.72694 D23 -0.26037 -0.00006 -0.00471 -0.00987 -0.01459 -0.27496 D24 1.76988 -0.00007 -0.00559 -0.01027 -0.01586 1.75402 D25 -2.40387 -0.00007 -0.00531 -0.00912 -0.01444 -2.41831 D26 -2.85032 0.00004 0.00630 0.00369 0.00999 -2.84032 D27 1.42656 0.00002 0.00709 0.00344 0.01053 1.43709 D28 -0.69769 0.00004 0.00676 0.00309 0.00986 -0.68784 D29 1.27455 0.00003 0.00586 0.00462 0.01048 1.28504 D30 -0.73176 0.00001 0.00665 0.00437 0.01102 -0.72074 D31 -2.85601 0.00004 0.00632 0.00402 0.01035 -2.84566 D32 -0.74893 0.00002 0.00670 0.00450 0.01120 -0.73772 D33 -2.75524 0.00000 0.00749 0.00426 0.01174 -2.74350 D34 1.40370 0.00003 0.00716 0.00391 0.01107 1.41476 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D36 2.12230 0.00000 0.00046 0.00063 0.00108 2.12339 D37 -2.14617 0.00000 -0.00029 0.00030 0.00001 -2.14616 D38 2.14598 0.00000 0.00029 -0.00030 -0.00001 2.14596 D39 -2.01481 0.00000 0.00075 0.00033 0.00108 -2.01374 D40 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D41 -2.12250 0.00000 -0.00046 -0.00064 -0.00109 -2.12359 D42 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D43 2.01461 0.00000 -0.00075 -0.00034 -0.00108 2.01353 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029324 0.001800 NO RMS Displacement 0.007899 0.001200 NO Predicted change in Energy=-6.948154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087663 1.414195 0.318395 2 1 0 0.173712 1.421233 1.425761 3 1 0 0.099042 2.474486 0.004985 4 6 0 1.260229 0.670573 -0.249873 5 1 0 2.076068 1.267175 -0.642023 6 6 0 1.262084 -0.667038 -0.249948 7 6 0 0.091598 -1.413981 0.318250 8 1 0 0.105912 -2.474196 0.004700 9 1 0 2.079576 -1.261329 -0.642166 10 1 0 0.177705 -1.420929 1.425612 11 6 0 -1.247818 -0.772072 -0.088904 12 1 0 -2.043539 -1.144917 0.582082 13 1 0 -1.514417 -1.127248 -1.103501 14 6 0 -1.249941 0.768611 -0.088899 15 1 0 -1.517411 1.123062 -1.103520 16 1 0 -2.046755 1.139257 0.582009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110726 0.000000 3 H 1.105700 1.770175 0.000000 4 C 1.500271 2.133485 2.160419 0.000000 5 H 2.213090 2.813968 2.405172 1.084116 0.000000 6 C 2.456381 2.890230 3.359588 1.337612 2.134823 7 C 2.828178 3.044957 3.901072 2.456385 3.471144 8 H 3.901066 4.147093 4.948687 3.359587 4.277572 9 H 3.471141 3.886486 4.277573 2.134822 2.528506 10 H 3.044989 2.842165 4.147122 2.890240 3.886489 11 C 2.594063 3.020852 3.516104 2.897832 3.938614 12 H 3.340749 3.494728 4.245441 3.860444 4.928263 13 H 3.323760 3.967581 4.099326 3.414601 4.340254 14 C 1.540081 2.178737 2.176827 2.517236 3.408349 15 H 2.163992 3.057133 2.380766 2.940874 3.625856 16 H 2.168138 2.392050 2.592342 3.442068 4.302590 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.160417 1.105701 0.000000 9 H 1.084117 2.213089 2.405168 0.000000 10 H 2.133479 1.110727 1.770175 2.813946 0.000000 11 C 2.517255 1.540083 2.176826 3.408375 2.178736 12 H 3.442062 2.168135 2.592391 4.302606 2.391997 13 H 2.940970 2.163995 2.380724 3.625962 3.057113 14 C 2.897809 2.594071 3.516091 3.938584 3.020927 15 H 3.414474 3.323691 4.099219 4.340102 3.967595 16 H 3.860476 3.340830 4.245504 4.928289 3.494916 11 12 13 14 15 11 C 0.000000 12 H 1.105626 0.000000 13 H 1.107534 1.766769 0.000000 14 C 1.540685 2.177522 2.166482 0.000000 15 H 2.166485 2.874333 2.250312 1.107534 0.000000 16 H 2.177523 2.284176 2.874260 1.105626 1.766770 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 -1.414095 0.094358 0.319038 2 1 0 -1.421061 0.106838 1.429673 3 1 0 -2.474360 0.127847 0.007125 4 6 0 -0.668943 1.301048 -0.170308 5 1 0 -1.264480 2.141850 -0.507497 6 6 0 0.668669 1.301182 -0.170328 7 6 0 1.414084 0.094651 0.319011 8 1 0 2.474327 0.128349 0.007045 9 1 0 1.264026 2.142104 -0.507536 10 1 0 1.421104 0.107172 1.429645 11 6 0 0.770464 -1.214008 -0.175983 12 1 0 1.142260 -2.052928 0.440774 13 1 0 1.125331 -1.413238 -1.206035 14 6 0 -0.770221 -1.214143 -0.176040 15 1 0 -1.124981 -1.413326 -1.206139 16 1 0 -1.141916 -2.053191 0.440604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100462 4.6013661 2.5814632 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 146.4775755958 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177978033162E-02 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 -0.000089240 -0.000154861 -0.000018027 2 1 0.000050080 0.000002690 0.000103144 3 1 -0.000029448 0.000153367 -0.000080609 4 6 -0.000029316 -0.000033526 0.000037253 5 1 0.000093382 0.000069411 -0.000041215 6 6 -0.000029454 0.000033526 0.000037325 7 6 -0.000089606 0.000154447 -0.000018202 8 1 -0.000029037 -0.000153378 -0.000080609 9 1 0.000093551 -0.000069188 -0.000041205 10 1 0.000050076 -0.000002567 0.000103217 11 6 0.000054471 -0.000017279 0.000005462 12 1 -0.000053575 -0.000024811 0.000041434 13 1 0.000003724 -0.000033223 -0.000047376 14 6 0.000054339 0.000017644 0.000005606 15 1 0.000003619 0.000033207 -0.000047485 16 1 -0.000053565 0.000024543 0.000041286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154861 RMS 0.000066691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169614 RMS 0.000041981 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= -7.53D-06 DEPred=-6.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 5.0454D-01 1.9476D-01 Trust test= 1.08D+00 RLast= 6.49D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28578 0.30489 Eigenvalues --- 0.32020 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34501 0.35495 Eigenvalues --- 0.37241 0.56194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.95921686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06474 -0.00635 -0.05839 Iteration 1 RMS(Cart)= 0.00132505 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R7 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R13 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R16 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A3 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A4 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A6 1.95074 0.00002 0.00031 0.00020 0.00051 1.95125 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A8 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 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 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A14 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A15 1.95076 0.00002 0.00031 0.00020 0.00051 1.95127 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91340 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90171 A20 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A21 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A24 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A25 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A26 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A27 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A28 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A29 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75407 0.00002 0.00143 0.00089 0.00231 -1.75175 D2 1.38388 0.00003 0.00128 0.00106 0.00235 1.38622 D3 0.27493 0.00002 0.00128 0.00090 0.00218 0.27711 D4 -2.87031 0.00003 0.00114 0.00107 0.00221 -2.86810 D5 2.41827 -0.00001 0.00131 0.00038 0.00169 2.41997 D6 -0.72697 0.00000 0.00117 0.00055 0.00173 -0.72524 D7 -1.41462 0.00001 -0.00123 -0.00065 -0.00188 -1.41650 D8 2.74365 0.00000 -0.00129 -0.00059 -0.00188 2.74176 D9 0.73787 0.00001 -0.00120 -0.00047 -0.00167 0.73620 D10 2.84580 0.00000 -0.00112 -0.00080 -0.00192 2.84388 D11 0.72088 -0.00001 -0.00119 -0.00073 -0.00192 0.71896 D12 -1.28490 0.00000 -0.00110 -0.00061 -0.00171 -1.28661 D13 0.68798 0.00000 -0.00112 -0.00051 -0.00163 0.68635 D14 -1.43694 0.00000 -0.00119 -0.00044 -0.00163 -1.43857 D15 2.84047 0.00000 -0.00110 -0.00032 -0.00142 2.83905 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 2.87029 -0.00003 -0.00114 -0.00107 -0.00222 2.86808 D21 -1.38391 -0.00003 -0.00128 -0.00106 -0.00235 -1.38625 D22 0.72694 0.00000 -0.00117 -0.00055 -0.00173 0.72521 D23 -0.27496 -0.00002 -0.00128 -0.00090 -0.00218 -0.27715 D24 1.75402 -0.00002 -0.00143 -0.00089 -0.00232 1.75171 D25 -2.41831 0.00001 -0.00131 -0.00038 -0.00170 -2.42001 D26 -2.84032 0.00000 0.00110 0.00032 0.00142 -2.83890 D27 1.43709 0.00000 0.00119 0.00045 0.00163 1.43872 D28 -0.68784 0.00000 0.00112 0.00051 0.00163 -0.68620 D29 1.28504 0.00000 0.00110 0.00061 0.00171 1.28675 D30 -0.72074 0.00001 0.00119 0.00073 0.00192 -0.71882 D31 -2.84566 0.00000 0.00112 0.00080 0.00192 -2.84374 D32 -0.73772 -0.00001 0.00120 0.00047 0.00168 -0.73605 D33 -2.74350 0.00000 0.00129 0.00059 0.00189 -2.74161 D34 1.41476 -0.00001 0.00123 0.00066 0.00189 1.41665 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D36 2.12339 -0.00001 0.00010 -0.00025 -0.00014 2.12324 D37 -2.14616 0.00000 -0.00002 -0.00019 -0.00021 -2.14638 D38 2.14596 0.00000 0.00002 0.00019 0.00021 2.14617 D39 -2.01374 -0.00001 0.00012 -0.00005 0.00007 -2.01367 D40 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D41 -2.12359 0.00001 -0.00010 0.00024 0.00014 -2.12346 D42 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D43 2.01353 0.00001 -0.00012 0.00005 -0.00007 2.01345 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.271650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087533 1.414719 0.317746 2 1 0 0.173906 1.423861 1.425224 3 1 0 0.098550 2.474637 0.002154 4 6 0 1.260537 0.670595 -0.249142 5 1 0 2.077025 1.267157 -0.640533 6 6 0 1.262393 -0.667059 -0.249218 7 6 0 0.091469 -1.414506 0.317600 8 1 0 0.105421 -2.474348 0.001866 9 1 0 2.080534 -1.261307 -0.640677 10 1 0 0.177907 -1.423558 1.425074 11 6 0 -1.247977 -0.772109 -0.088493 12 1 0 -2.043441 -1.144970 0.582988 13 1 0 -1.515200 -1.127288 -1.103014 14 6 0 -1.250100 0.768649 -0.088489 15 1 0 -1.518190 1.123098 -1.103037 16 1 0 -2.046659 1.139313 0.582910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213177 2.813143 2.405290 1.084309 0.000000 6 C 2.456735 2.891454 3.359758 1.337656 2.134935 7 C 2.829227 3.047942 3.901921 2.456738 3.471566 8 H 3.901915 4.150502 4.948990 3.359757 4.277705 9 H 3.471563 3.887584 4.277707 2.134934 2.528467 10 H 3.047976 2.847421 4.150533 2.891464 3.887587 11 C 2.594385 3.022478 3.516065 2.898249 3.939416 12 H 3.341169 3.496409 4.245827 3.860698 4.928854 13 H 3.324021 3.969059 4.098714 3.415582 4.341813 14 C 1.540031 2.179087 2.176573 2.517682 3.409256 15 H 2.163796 3.057082 2.379486 2.941976 3.627704 16 H 2.168164 2.391938 2.592738 3.442318 4.303246 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160537 1.105960 0.000000 9 H 1.084309 2.213175 2.405286 0.000000 10 H 2.133461 1.110879 1.770575 2.813120 0.000000 11 C 2.517702 1.540032 2.176571 3.409282 2.179085 12 H 3.442311 2.168161 2.592789 4.303262 2.391883 13 H 2.942075 2.163799 2.379442 3.627812 3.057061 14 C 2.898225 2.594393 3.516052 3.939385 3.022556 15 H 3.415452 3.323950 4.098602 4.341656 3.969074 16 H 3.860730 3.341252 4.245892 4.928880 3.496604 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766906 0.000000 14 C 1.540760 2.177661 2.166591 0.000000 15 H 2.166594 2.874492 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874416 1.105746 1.766907 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 0.094316 0.318262 2 1 0 -1.423689 0.107277 1.429028 3 1 0 -2.474512 0.127541 0.004142 4 6 0 -0.668969 1.301283 -0.169856 5 1 0 -1.264467 2.142632 -0.506367 6 6 0 0.668687 1.301421 -0.169876 7 6 0 1.414608 0.094618 0.318234 8 1 0 2.474478 0.128056 0.004059 9 1 0 1.264000 2.142893 -0.506407 10 1 0 1.423733 0.107621 1.428999 11 6 0 0.770505 -1.214215 -0.175512 12 1 0 1.142319 -2.052820 0.441878 13 1 0 1.125375 -1.414222 -1.205502 14 6 0 -0.770255 -1.214354 -0.175571 15 1 0 -1.125013 -1.414312 -1.205609 16 1 0 -1.141966 -2.053090 0.441702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008563 2.5802373 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 146.4656815422 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023357034E-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 -0.000017217 -0.000095112 -0.000000537 2 1 0.000019064 -0.000004916 0.000014322 3 1 -0.000002506 0.000051290 -0.000024174 4 6 -0.000050325 -0.000060796 0.000013103 5 1 0.000024760 0.000017075 -0.000001884 6 6 -0.000050525 0.000060695 0.000013181 7 6 -0.000017399 0.000094976 -0.000000645 8 1 -0.000002362 -0.000051255 -0.000024180 9 1 0.000024807 -0.000017037 -0.000001884 10 1 0.000019057 0.000004960 0.000014374 11 6 0.000037649 0.000025088 0.000007914 12 1 -0.000008994 0.000004284 0.000006979 13 1 -0.000002389 -0.000003559 -0.000015704 14 6 0.000037696 -0.000024888 0.000008003 15 1 -0.000002363 0.000003543 -0.000015758 16 1 -0.000008953 -0.000004346 0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095112 RMS 0.000030944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067672 RMS 0.000016161 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= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04596 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09219 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27427 0.28300 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32943 Eigenvalues --- 0.32970 0.33011 0.33064 0.34537 0.35495 Eigenvalues --- 0.35962 0.58160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32360044D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14571 -0.08979 -0.14301 0.08708 Iteration 1 RMS(Cart)= 0.00016668 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 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 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 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00014 2.91009 R12 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R13 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R16 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A3 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A6 1.95125 0.00001 0.00004 0.00004 0.00008 1.95133 A7 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A8 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 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 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A14 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A15 1.95127 0.00001 0.00004 0.00004 0.00008 1.95135 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A19 1.90171 0.00001 0.00002 0.00002 0.00004 1.90174 A20 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A21 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A24 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A25 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A26 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A27 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A28 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A29 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75175 0.00001 0.00063 -0.00011 0.00052 -1.75123 D2 1.38622 0.00000 0.00022 0.00008 0.00030 1.38652 D3 0.27711 0.00000 0.00063 -0.00014 0.00049 0.27760 D4 -2.86810 0.00000 0.00022 0.00004 0.00026 -2.86784 D5 2.41997 0.00000 0.00049 -0.00013 0.00036 2.42032 D6 -0.72524 -0.00001 0.00008 0.00005 0.00013 -0.72511 D7 -1.41650 0.00001 -0.00013 0.00005 -0.00008 -1.41658 D8 2.74176 0.00001 -0.00013 0.00006 -0.00008 2.74169 D9 0.73620 0.00000 -0.00016 0.00003 -0.00012 0.73607 D10 2.84388 0.00000 -0.00018 -0.00002 -0.00021 2.84368 D11 0.71896 0.00000 -0.00019 -0.00002 -0.00021 0.71875 D12 -1.28661 -0.00001 -0.00021 -0.00004 -0.00025 -1.28686 D13 0.68635 0.00001 -0.00007 -0.00004 -0.00011 0.68624 D14 -1.43857 0.00000 -0.00007 -0.00004 -0.00011 -1.43868 D15 2.83905 0.00000 -0.00009 -0.00006 -0.00016 2.83889 D16 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D17 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13749 D18 3.13772 -0.00001 -0.00044 0.00020 -0.00024 3.13747 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.86808 0.00000 -0.00022 -0.00004 -0.00026 2.86781 D21 -1.38625 0.00000 -0.00022 -0.00008 -0.00030 -1.38655 D22 0.72521 0.00001 -0.00008 -0.00005 -0.00013 0.72509 D23 -0.27715 0.00000 -0.00063 0.00014 -0.00049 -0.27764 D24 1.75171 -0.00001 -0.00063 0.00010 -0.00053 1.75118 D25 -2.42001 0.00000 -0.00049 0.00013 -0.00036 -2.42036 D26 -2.83890 0.00000 0.00010 0.00007 0.00016 -2.83874 D27 1.43872 0.00000 0.00007 0.00005 0.00012 1.43884 D28 -0.68620 -0.00001 0.00007 0.00005 0.00012 -0.68609 D29 1.28675 0.00001 0.00021 0.00005 0.00026 1.28701 D30 -0.71882 0.00000 0.00019 0.00002 0.00021 -0.71860 D31 -2.84374 0.00000 0.00019 0.00003 0.00021 -2.84353 D32 -0.73605 0.00000 0.00016 -0.00003 0.00013 -0.73592 D33 -2.74161 -0.00001 0.00013 -0.00005 0.00008 -2.74153 D34 1.41665 -0.00001 0.00013 -0.00005 0.00008 1.41673 D35 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D36 2.12324 0.00000 -0.00001 -0.00001 -0.00002 2.12323 D37 -2.14638 0.00000 0.00000 -0.00001 -0.00001 -2.14639 D38 2.14617 0.00000 0.00000 0.00001 0.00001 2.14618 D39 -2.01367 0.00000 -0.00001 0.00000 -0.00001 -2.01368 D40 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D41 -2.12346 0.00000 0.00001 0.00000 0.00001 -2.12345 D42 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D43 2.01345 0.00000 0.00001 -0.00001 0.00000 2.01345 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.675608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6615 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5989 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7981 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8067 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.807 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.306 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8867 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0825 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.661 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.7994 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0108 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.5987 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.5092 -DE/DX = 0.0 ! ! A19 A(7,11,12) 108.9597 -DE/DX = 0.0 ! ! A20 A(7,11,13) 108.518 -DE/DX = 0.0 ! ! A21 A(7,11,14) 114.7291 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6834 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5179 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9601 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6836 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3679 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4248 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8774 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3298 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.654 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5533 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.1594 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 157.0915 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.1809 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.9425 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.1934 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.7172 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.3252 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.4239 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.6655 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0008 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7789 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.778 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3287 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4265 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) 41.5517 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.8792 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3655 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) -138.6563 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -162.6569 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 82.4326 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -39.3166 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) 73.7253 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -41.1851 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) -162.9343 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) -42.1723 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -157.0827 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 81.168 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0059 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 121.6529 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) -122.9784 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.9665 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3748 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.006 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.6651 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0063 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087533 1.414719 0.317746 2 1 0 0.173906 1.423861 1.425224 3 1 0 0.098550 2.474637 0.002154 4 6 0 1.260537 0.670595 -0.249142 5 1 0 2.077025 1.267157 -0.640533 6 6 0 1.262393 -0.667059 -0.249218 7 6 0 0.091469 -1.414506 0.317600 8 1 0 0.105421 -2.474348 0.001866 9 1 0 2.080534 -1.261307 -0.640677 10 1 0 0.177907 -1.423558 1.425074 11 6 0 -1.247977 -0.772109 -0.088493 12 1 0 -2.043441 -1.144970 0.582988 13 1 0 -1.515200 -1.127288 -1.103014 14 6 0 -1.250100 0.768649 -0.088489 15 1 0 -1.518190 1.123098 -1.103037 16 1 0 -2.046659 1.139313 0.582910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213177 2.813143 2.405290 1.084309 0.000000 6 C 2.456735 2.891454 3.359758 1.337656 2.134935 7 C 2.829227 3.047942 3.901921 2.456738 3.471566 8 H 3.901915 4.150502 4.948990 3.359757 4.277705 9 H 3.471563 3.887584 4.277707 2.134934 2.528467 10 H 3.047976 2.847421 4.150533 2.891464 3.887587 11 C 2.594385 3.022478 3.516065 2.898249 3.939416 12 H 3.341169 3.496409 4.245827 3.860698 4.928854 13 H 3.324021 3.969059 4.098714 3.415582 4.341813 14 C 1.540031 2.179087 2.176573 2.517682 3.409256 15 H 2.163796 3.057082 2.379486 2.941976 3.627704 16 H 2.168164 2.391938 2.592738 3.442318 4.303246 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160537 1.105960 0.000000 9 H 1.084309 2.213175 2.405286 0.000000 10 H 2.133461 1.110879 1.770575 2.813120 0.000000 11 C 2.517702 1.540032 2.176571 3.409282 2.179085 12 H 3.442311 2.168161 2.592789 4.303262 2.391883 13 H 2.942075 2.163799 2.379442 3.627812 3.057061 14 C 2.898225 2.594393 3.516052 3.939385 3.022556 15 H 3.415452 3.323950 4.098602 4.341656 3.969074 16 H 3.860730 3.341252 4.245892 4.928880 3.496604 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766906 0.000000 14 C 1.540760 2.177661 2.166591 0.000000 15 H 2.166594 2.874492 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874416 1.105746 1.766907 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 0.094316 0.318262 2 1 0 -1.423689 0.107277 1.429028 3 1 0 -2.474512 0.127541 0.004142 4 6 0 -0.668969 1.301283 -0.169856 5 1 0 -1.264467 2.142632 -0.506367 6 6 0 0.668687 1.301421 -0.169876 7 6 0 1.414608 0.094618 0.318234 8 1 0 2.474478 0.128056 0.004059 9 1 0 1.264000 2.142893 -0.506407 10 1 0 1.423733 0.107621 1.428999 11 6 0 0.770505 -1.214215 -0.175512 12 1 0 1.142319 -2.052820 0.441878 13 1 0 1.125375 -1.414222 -1.205502 14 6 0 -0.770255 -1.214354 -0.175571 15 1 0 -1.125013 -1.414312 -1.205609 16 1 0 -1.141966 -2.053090 0.441702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008563 2.5802373 ********************************************************************** 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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871826 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.871824 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156159 5 H 0.134428 6 C -0.156157 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140847 11 C -0.243392 12 H 0.122204 13 H 0.128174 14 C -0.243392 15 H 0.128176 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021731 6 C -0.021730 7 C 0.014743 11 C 0.006986 14 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= 1.464656815422D+02 E-N=-2.509985956454D+02 KE=-2.116451068848D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H10|IA2514|19-Jan-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.0875327912,1.4147189407,0.3177464775|H,0.173905514 ,1.4238608403,1.4252242619|H,0.0985500991,2.4746372425,0.0021536471|C, 1.2605373839,0.6705952032,-0.2491423811|H,2.0770254219,1.2671571074,-0 .6405327924|C,1.2623929531,-0.6670590978,-0.249218224|C,0.0914689732,- 1.4145056606,0.317600249|H,0.1054205348,-2.4743476596,0.0018655544|H,2 .0805339526,-1.2613074108,-0.6406773431|H,0.1779067062,-1.4235576248,1 .425074269|C,-1.2479766679,-0.772109494,-0.0884925903|H,-2.0434407819, -1.1449698586,0.5829884776|H,-1.5152003958,-1.1272879621,-1.1030144582 |C,-1.250099724,0.7686485584,-0.0884888574|H,-1.5181901141,1.123098027 3,-1.1030372314|H,-2.0466586463,1.1393128485,0.5829099413||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.017e-009|RMSF=3.094e-005| Dipole=-0.1779341,-0.0002602,0.0979075|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 13:28:29 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0875327912,1.4147189407,0.3177464775 H,0,0.173905514,1.4238608403,1.4252242619 H,0,0.0985500991,2.4746372425,0.0021536471 C,0,1.2605373839,0.6705952032,-0.2491423811 H,0,2.0770254219,1.2671571074,-0.6405327924 C,0,1.2623929531,-0.6670590978,-0.249218224 C,0,0.0914689732,-1.4145056606,0.317600249 H,0,0.1054205348,-2.4743476596,0.0018655544 H,0,2.0805339526,-1.2613074108,-0.6406773431 H,0,0.1779067062,-1.4235576248,1.425074269 C,0,-1.2479766679,-0.772109494,-0.0884925903 H,0,-2.0434407819,-1.1449698586,0.5829884776 H,0,-1.5152003958,-1.1272879621,-1.1030144582 C,0,-1.250099724,0.7686485584,-0.0884888574 H,0,-1.5181901141,1.1230980273,-1.1030372314 H,0,-2.0466586463,1.1393128485,0.5829099413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5003 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1076 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1057 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.011 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6615 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5094 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0827 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.5989 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 111.7981 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8869 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8067 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3061 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.807 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 123.306 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 116.8867 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 111.0825 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 108.661 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 111.7994 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 106.0108 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 109.5987 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.5092 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 108.9597 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 108.518 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 114.7291 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9342 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6461 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.6834 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 114.7286 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.5179 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.9601 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 108.6836 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.6461 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9343 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3679 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4248 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.8774 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3298 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 138.654 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -41.5533 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -81.1594 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 157.0915 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 42.1809 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 162.9425 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 41.1934 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -73.7172 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 39.3252 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -82.4239 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 162.6655 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0008 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.7789 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 179.778 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 164.3287 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -79.4265 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) 41.5517 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -15.8792 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 100.3655 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) -138.6563 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) -162.6569 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 82.4326 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -39.3166 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) 73.7253 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) -41.1851 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) -162.9343 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) -42.1723 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -157.0827 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) 81.168 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,1) -0.0059 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,15) 121.6529 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,16) -122.9784 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 122.9665 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3748 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.006 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -121.6651 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0063 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3625 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 0.087533 1.414719 0.317746 2 1 0 0.173906 1.423861 1.425224 3 1 0 0.098550 2.474637 0.002154 4 6 0 1.260537 0.670595 -0.249142 5 1 0 2.077025 1.267157 -0.640533 6 6 0 1.262393 -0.667059 -0.249218 7 6 0 0.091469 -1.414506 0.317600 8 1 0 0.105421 -2.474348 0.001866 9 1 0 2.080534 -1.261307 -0.640677 10 1 0 0.177907 -1.423558 1.425074 11 6 0 -1.247977 -0.772109 -0.088493 12 1 0 -2.043441 -1.144970 0.582988 13 1 0 -1.515200 -1.127288 -1.103014 14 6 0 -1.250100 0.768649 -0.088489 15 1 0 -1.518190 1.123098 -1.103037 16 1 0 -2.046659 1.139313 0.582910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770576 0.000000 4 C 1.500341 2.133467 2.160540 0.000000 5 H 2.213177 2.813143 2.405290 1.084309 0.000000 6 C 2.456735 2.891454 3.359758 1.337656 2.134935 7 C 2.829227 3.047942 3.901921 2.456738 3.471566 8 H 3.901915 4.150502 4.948990 3.359757 4.277705 9 H 3.471563 3.887584 4.277707 2.134934 2.528467 10 H 3.047976 2.847421 4.150533 2.891464 3.887587 11 C 2.594385 3.022478 3.516065 2.898249 3.939416 12 H 3.341169 3.496409 4.245827 3.860698 4.928854 13 H 3.324021 3.969059 4.098714 3.415582 4.341813 14 C 1.540031 2.179087 2.176573 2.517682 3.409256 15 H 2.163796 3.057082 2.379486 2.941976 3.627704 16 H 2.168164 2.391938 2.592738 3.442318 4.303246 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160537 1.105960 0.000000 9 H 1.084309 2.213175 2.405286 0.000000 10 H 2.133461 1.110879 1.770575 2.813120 0.000000 11 C 2.517702 1.540032 2.176571 3.409282 2.179085 12 H 3.442311 2.168161 2.592789 4.303262 2.391883 13 H 2.942075 2.163799 2.379442 3.627812 3.057061 14 C 2.898225 2.594393 3.516052 3.939385 3.022556 15 H 3.415452 3.323950 4.098602 4.341656 3.969074 16 H 3.860730 3.341252 4.245892 4.928880 3.496604 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766906 0.000000 14 C 1.540760 2.177661 2.166591 0.000000 15 H 2.166594 2.874492 2.250388 1.107617 0.000000 16 H 2.177662 2.284285 2.874416 1.105746 1.766907 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 0.094316 0.318262 2 1 0 -1.423689 0.107277 1.429028 3 1 0 -2.474512 0.127541 0.004142 4 6 0 -0.668969 1.301283 -0.169856 5 1 0 -1.264467 2.142632 -0.506367 6 6 0 0.668687 1.301421 -0.169876 7 6 0 1.414608 0.094618 0.318234 8 1 0 2.474478 0.128056 0.004059 9 1 0 1.264000 2.142893 -0.506407 10 1 0 1.423733 0.107621 1.428999 11 6 0 0.770505 -1.214215 -0.175512 12 1 0 1.142319 -2.052820 0.441878 13 1 0 1.125375 -1.414222 -1.205502 14 6 0 -0.770255 -1.214354 -0.175571 15 1 0 -1.125013 -1.414312 -1.205609 16 1 0 -1.141966 -2.053090 0.441702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088535 4.6008563 2.5802373 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 146.4656815422 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: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_prod_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023357054E-02 A.U. after 2 cycles NFock= 1 Conv=0.27D-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 H 0.000000 0.859152 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156159 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156157 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871826 0.000000 0.000000 0.000000 14 C 0.000000 4.243392 0.000000 0.000000 15 H 0.000000 0.000000 0.871824 0.000000 16 H 0.000000 0.000000 0.000000 0.877796 Mulliken charges: 1 1 C -0.254794 2 H 0.140848 3 H 0.128690 4 C -0.156159 5 H 0.134428 6 C -0.156157 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140847 11 C -0.243392 12 H 0.122204 13 H 0.128174 14 C -0.243392 15 H 0.128176 16 H 0.122204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014744 4 C -0.021731 6 C -0.021730 7 C 0.014743 11 C 0.006986 14 C 0.006988 APT charges: 1 1 C -0.271750 2 H 0.129668 3 H 0.129019 4 C -0.143339 5 H 0.146464 6 C -0.143334 7 C -0.271753 8 H 0.129019 9 H 0.146464 10 H 0.129668 11 C -0.218683 12 H 0.111871 13 H 0.116735 14 C -0.218683 15 H 0.116735 16 H 0.111872 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013063 4 C 0.003126 6 C 0.003129 7 C -0.013066 11 C 0.009923 14 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= 1.464656815422D+02 E-N=-2.509985956438D+02 KE=-2.116451068880D+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 --- -43.2569 -2.4442 -0.8428 -0.0043 0.2559 0.6558 Low frequencies --- 3.2162 170.1313 366.9301 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166986 2.1082845 5.5104637 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 -- -43.2561 170.1313 366.9301 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 1 0.15 -0.11 0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 3 1 -0.01 0.00 0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 -0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 -0.04 0.00 0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 -0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 6 0.02 0.02 -0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 8 1 -0.01 0.00 -0.18 0.00 0.00 0.41 0.04 -0.01 0.31 9 1 -0.04 0.00 -0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 10 1 0.15 0.11 -0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 12 1 -0.17 0.08 0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 13 1 0.16 -0.33 0.25 0.02 0.19 -0.08 0.07 0.00 0.00 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 0.02 0.00 15 1 0.16 0.33 -0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 16 1 -0.17 -0.08 -0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 4 5 6 A A A Frequencies -- 451.6906 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 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 8 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 9 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 10 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 11 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 13 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 14 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 16 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 7 8 9 A A A Frequencies -- 746.6216 776.8241 910.6715 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 8 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 9 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 10 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 12 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 13 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 15 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 16 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 10 11 12 A A A Frequencies -- 913.0247 939.2884 987.4066 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 -0.03 0.07 0.12 2 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 -0.31 0.11 0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 0.04 0.29 -0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 0.01 0.02 -0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 0.01 0.14 0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 -0.01 0.02 -0.07 7 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 0.03 0.07 0.12 8 1 0.19 0.10 0.31 0.07 -0.06 0.10 -0.04 0.29 -0.15 9 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 -0.01 0.14 0.21 10 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 0.31 0.11 0.08 11 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 0.12 -0.12 -0.07 12 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 -0.01 -0.11 0.00 13 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 0.37 -0.03 0.04 14 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 -0.12 -0.12 -0.07 15 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 -0.37 -0.03 0.04 16 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 0.01 -0.11 0.00 13 14 15 A A A Frequencies -- 989.4739 1048.8269 1075.1928 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 3 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 8 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 9 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 10 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 11 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 12 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 13 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 14 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 15 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 16 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 16 17 18 A A A Frequencies -- 1117.7042 1143.1412 1157.8393 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 1 0.05 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 3 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 4 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 5 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 6 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 7 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 8 1 0.00 -0.31 0.01 -0.02 0.50 -0.01 -0.01 0.18 -0.01 9 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 10 1 -0.06 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 13 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 14 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 15 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 16 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 19 20 21 A A A Frequencies -- 1164.2747 1173.3468 1177.0889 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 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 3 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 4 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 6 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 8 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 9 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 10 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 11 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 12 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 13 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 14 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 15 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 16 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 22 23 24 A A A Frequencies -- 1240.6960 1258.4830 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 2 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 3 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 7 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 8 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 9 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 10 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 13 1 0.39 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 16 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 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 1 0.28 0.02 0.02 0.49 -0.02 0.03 -0.02 -0.01 0.00 3 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 -0.01 -0.01 0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 -0.02 0.05 -0.01 0.03 0.00 -0.01 -0.01 8 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 0.01 -0.01 0.02 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 0.02 -0.01 0.00 11 6 0.03 -0.05 -0.01 0.04 0.02 0.00 -0.02 0.05 0.02 12 1 -0.14 0.16 0.35 0.02 0.00 -0.01 0.26 -0.15 -0.39 13 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 0.29 -0.36 0.19 14 6 0.03 0.05 0.01 -0.04 0.02 0.00 0.02 0.05 0.02 15 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 -0.29 -0.36 0.19 16 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 -0.26 -0.15 -0.39 28 29 30 A A A Frequencies -- 1300.5486 1322.9228 1339.9969 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3785 5.1778 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 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 8 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 9 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 10 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 11 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 13 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 14 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 16 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 31 32 33 A A A Frequencies -- 1358.4530 1786.2612 2655.9740 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 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 3 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 4 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 5 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.01 0.01 6 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 8 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 9 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.02 -0.01 10 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 11 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 13 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 14 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 16 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5776 7.1257 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 8 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 9 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 10 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 12 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 13 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 14 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 15 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 16 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 37 38 39 A A A Frequencies -- 2739.9556 2741.0030 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6589 43.8214 35.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 2 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 3 1 -0.11 0.01 -0.03 0.51 -0.02 0.16 0.12 0.00 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 8 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 -0.12 0.00 0.04 9 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 10 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 -0.16 11 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 12 1 -0.16 0.38 -0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 13 1 -0.15 0.08 0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 14 6 0.03 0.03 0.01 0.00 0.01 0.01 0.02 0.03 0.01 15 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 16 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 -0.15 -0.35 0.27 40 41 42 A A A Frequencies -- 2742.4810 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0369 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 2 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 3 1 0.50 -0.01 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 7 6 0.04 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 8 1 -0.49 -0.02 0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 9 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 10 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 13 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 0.05 0.13 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58137 392.26202 699.44775 X -0.00137 1.00000 0.00000 Y 0.99999 0.00137 -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) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631266D-49 -49.199787 -113.286697 Total V=0 0.110883D+14 13.044867 30.036915 Vib (Bot) 0.184074D-61 -61.735008 -142.150109 Vib (Bot) 1 0.118448D+01 0.073528 0.169305 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321449D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251806 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017217 -0.000095112 -0.000000537 2 1 0.000019064 -0.000004916 0.000014322 3 1 -0.000002506 0.000051290 -0.000024174 4 6 -0.000050324 -0.000060797 0.000013104 5 1 0.000024760 0.000017075 -0.000001884 6 6 -0.000050525 0.000060695 0.000013180 7 6 -0.000017400 0.000094976 -0.000000645 8 1 -0.000002362 -0.000051255 -0.000024180 9 1 0.000024807 -0.000017037 -0.000001884 10 1 0.000019057 0.000004960 0.000014374 11 6 0.000037649 0.000025088 0.000007914 12 1 -0.000008994 0.000004284 0.000006979 13 1 -0.000002389 -0.000003559 -0.000015704 14 6 0.000037696 -0.000024888 0.000008003 15 1 -0.000002363 0.000003543 -0.000015758 16 1 -0.000008953 -0.000004346 0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095112 RMS 0.000030944 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067672 RMS 0.000016161 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: D42 D43 D39 D41 D36 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D40 D38 D37 D35 D33 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 59.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011380 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 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 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 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R13 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R16 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 A1 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A2 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A3 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A5 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A6 1.95125 0.00001 0.00000 0.00004 0.00004 1.95129 A7 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A8 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 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 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A14 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A15 1.95127 0.00001 0.00000 0.00007 0.00007 1.95133 A16 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A18 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A19 1.90171 0.00001 0.00000 0.00006 0.00006 1.90177 A20 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A21 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A23 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A24 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A25 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A26 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A27 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A28 1.89689 0.00000 0.00000 0.00001 0.00001 1.89690 A29 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -1.75175 0.00001 0.00000 0.00039 0.00039 -1.75136 D2 1.38622 0.00000 0.00000 0.00012 0.00012 1.38635 D3 0.27711 0.00000 0.00000 0.00033 0.00033 0.27745 D4 -2.86810 0.00000 0.00000 0.00007 0.00007 -2.86803 D5 2.41997 0.00000 0.00000 0.00022 0.00022 2.42019 D6 -0.72524 -0.00001 0.00000 -0.00005 -0.00005 -0.72529 D7 -1.41650 0.00001 0.00000 0.00015 0.00015 -1.41635 D8 2.74176 0.00001 0.00000 0.00015 0.00015 2.74191 D9 0.73620 0.00000 0.00000 0.00011 0.00011 0.73630 D10 2.84388 0.00000 0.00000 0.00003 0.00003 2.84391 D11 0.71896 0.00000 0.00000 0.00003 0.00003 0.71899 D12 -1.28661 -0.00001 0.00000 -0.00001 -0.00001 -1.28662 D13 0.68635 0.00001 0.00000 0.00011 0.00011 0.68647 D14 -1.43857 0.00000 0.00000 0.00011 0.00011 -1.43845 D15 2.83905 0.00000 0.00000 0.00008 0.00008 2.83912 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 2.86808 0.00000 0.00000 -0.00009 -0.00009 2.86799 D21 -1.38625 0.00000 0.00000 -0.00015 -0.00015 -1.38641 D22 0.72521 0.00001 0.00000 0.00002 0.00002 0.72523 D23 -0.27715 0.00000 0.00000 -0.00036 -0.00036 -0.27751 D24 1.75171 -0.00001 0.00000 -0.00043 -0.00043 1.75128 D25 -2.42001 0.00000 0.00000 -0.00026 -0.00026 -2.42027 D26 -2.83890 0.00000 0.00000 0.00007 0.00007 -2.83883 D27 1.43872 0.00000 0.00000 0.00004 0.00004 1.43876 D28 -0.68620 -0.00001 0.00000 0.00003 0.00003 -0.68617 D29 1.28675 0.00001 0.00000 0.00015 0.00015 1.28690 D30 -0.71882 0.00000 0.00000 0.00011 0.00011 -0.71870 D31 -2.84374 0.00000 0.00000 0.00011 0.00011 -2.84363 D32 -0.73605 0.00000 0.00000 0.00004 0.00004 -0.73601 D33 -2.74161 -0.00001 0.00000 0.00000 0.00000 -2.74161 D34 1.41665 -0.00001 0.00000 0.00000 0.00000 1.41665 D35 -0.00010 0.00000 0.00000 -0.00010 -0.00010 -0.00021 D36 2.12324 0.00000 0.00000 -0.00011 -0.00011 2.12314 D37 -2.14638 0.00000 0.00000 -0.00013 -0.00013 -2.14651 D38 2.14617 0.00000 0.00000 -0.00008 -0.00008 2.14609 D39 -2.01367 0.00000 0.00000 -0.00008 -0.00008 -2.01375 D40 -0.00011 0.00000 0.00000 -0.00010 -0.00010 -0.00021 D41 -2.12346 0.00000 0.00000 -0.00010 -0.00010 -2.12356 D42 -0.00011 0.00000 0.00000 -0.00011 -0.00011 -0.00022 D43 2.01345 0.00000 0.00000 -0.00013 -0.00013 2.01333 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.838880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,14) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,11) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1057 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1076 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6615 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5094 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0827 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5989 -DE/DX = 0.0 ! ! A6 A(4,1,14) 111.7981 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8869 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8067 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3061 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.807 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.306 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8867 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0825 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.661 -DE/DX = 0.0 ! ! A15 A(6,7,11) 111.7994 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.0108 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.5987 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.5092 -DE/DX = 0.0 ! ! A19 A(7,11,12) 108.9597 -DE/DX = 0.0 ! ! A20 A(7,11,13) 108.518 -DE/DX = 0.0 ! ! A21 A(7,11,14) 114.7291 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6461 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6834 -DE/DX = 0.0 ! ! A25 A(1,14,11) 114.7286 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.5179 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.9601 -DE/DX = 0.0 ! ! A28 A(11,14,15) 108.6836 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.6461 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3679 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4248 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8774 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3298 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 138.654 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -41.5533 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -81.1594 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 157.0915 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 42.1809 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 162.9425 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 41.1934 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -73.7172 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 39.3252 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -82.4239 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 162.6655 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0008 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.7789 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.778 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 164.3287 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -79.4265 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) 41.5517 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -15.8792 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 100.3655 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) -138.6563 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) -162.6569 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 82.4326 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -39.3166 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) 73.7253 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) -41.1851 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) -162.9343 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) -42.1723 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -157.0827 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 81.168 -DE/DX = 0.0 ! ! D35 D(7,11,14,1) -0.0059 -DE/DX = 0.0 ! ! D36 D(7,11,14,15) 121.6529 -DE/DX = 0.0 ! ! D37 D(7,11,14,16) -122.9784 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 122.9665 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3748 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.006 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -121.6651 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0063 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3625 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|IA2514|19-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.0875327912,1.4147189407,0.3177464775|H,0.1739 05514,1.4238608403,1.4252242619|H,0.0985500991,2.4746372425,0.00215364 71|C,1.2605373839,0.6705952032,-0.2491423811|H,2.0770254219,1.26715710 74,-0.6405327924|C,1.2623929531,-0.6670590978,-0.249218224|C,0.0914689 732,-1.4145056606,0.317600249|H,0.1054205348,-2.4743476596,0.001865554 4|H,2.0805339526,-1.2613074108,-0.6406773431|H,0.1779067062,-1.4235576 248,1.425074269|C,-1.2479766679,-0.772109494,-0.0884925903|H,-2.043440 7819,-1.1449698586,0.5829884776|H,-1.5152003958,-1.1272879621,-1.10301 44582|C,-1.250099724,0.7686485584,-0.0884888574|H,-1.5181901141,1.1230 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 13:28:35 2017.