Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8548. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_PM6. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.26027 -0.66586 -0.25685 C 1.25701 0.67198 -0.25683 C 0.0868 1.4087 0.32674 C -1.24961 0.76742 -0.0923 C -1.24581 -0.77348 -0.09261 C 0.09363 -1.40827 0.32666 H 2.0718 -1.26136 -0.6596 H 2.06563 1.27143 -0.65958 H 0.09755 2.47471 0.03165 H -2.05166 1.13826 0.57229 H -2.04625 -1.14855 0.57153 H 0.10959 -2.47423 0.03161 H -1.50758 1.12313 -1.10909 H -1.50162 -1.13006 -1.10963 H 0.18029 -1.39501 1.43444 H 0.17367 1.39591 1.43451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 estimate D2E/DX2 ! ! R2 R(1,6) 1.5009 estimate D2E/DX2 ! ! R3 R(1,7) 1.0842 estimate D2E/DX2 ! ! R4 R(2,3) 1.5009 estimate D2E/DX2 ! ! R5 R(2,8) 1.0842 estimate D2E/DX2 ! ! R6 R(3,4) 1.5404 estimate D2E/DX2 ! ! R7 R(3,9) 1.1062 estimate D2E/DX2 ! ! R8 R(3,16) 1.1112 estimate D2E/DX2 ! ! R9 R(4,5) 1.5409 estimate D2E/DX2 ! ! R10 R(4,10) 1.1057 estimate D2E/DX2 ! ! R11 R(4,13) 1.1077 estimate D2E/DX2 ! ! R12 R(5,6) 1.5404 estimate D2E/DX2 ! ! R13 R(5,11) 1.1057 estimate D2E/DX2 ! ! R14 R(5,14) 1.1077 estimate D2E/DX2 ! ! R15 R(6,12) 1.1061 estimate D2E/DX2 ! ! R16 R(6,15) 1.1112 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.521 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.4426 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.0363 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5222 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.4421 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0356 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.4878 estimate D2E/DX2 ! ! A8 A(2,3,9) 111.2074 estimate D2E/DX2 ! ! A9 A(2,3,16) 108.7236 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.6977 estimate D2E/DX2 ! ! A11 A(4,3,16) 109.5246 estimate D2E/DX2 ! ! A12 A(9,3,16) 106.0376 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.47 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.0381 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.5464 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.7131 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.7551 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.9691 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.4683 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.7134 estimate D2E/DX2 ! ! A21 A(4,5,14) 108.7556 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.0394 estimate D2E/DX2 ! ! A23 A(6,5,14) 108.5458 estimate D2E/DX2 ! ! A24 A(11,5,14) 105.9694 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.4833 estimate D2E/DX2 ! ! A26 A(1,6,12) 111.2081 estimate D2E/DX2 ! ! A27 A(1,6,15) 108.7254 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.6985 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.5256 estimate D2E/DX2 ! ! A30 A(12,6,15) 106.0381 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0028 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.8984 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.8956 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 42.7423 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 165.5127 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -78.0994 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -137.353 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -14.5825 estimate D2E/DX2 ! ! D10 D(7,1,6,15) 101.8053 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -42.737 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -165.5091 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 78.1052 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 137.3607 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 14.5887 estimate D2E/DX2 ! ! D16 D(8,2,3,16) -101.7971 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 40.4388 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 163.7429 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -81.2487 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 164.0712 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -72.6247 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 42.3837 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -79.9338 estimate D2E/DX2 ! ! D24 D(16,3,4,10) 43.3702 estimate D2E/DX2 ! ! D25 D(16,3,4,13) 158.3786 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0203 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 122.9612 estimate D2E/DX2 ! ! D28 D(3,4,5,14) -121.5514 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -122.92 estimate D2E/DX2 ! ! D30 D(10,4,5,11) 0.0209 estimate D2E/DX2 ! ! D31 D(10,4,5,14) 115.5084 estimate D2E/DX2 ! ! D32 D(13,4,5,6) 121.5934 estimate D2E/DX2 ! ! D33 D(13,4,5,11) -115.4657 estimate D2E/DX2 ! ! D34 D(13,4,5,14) 0.0218 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -40.4684 estimate D2E/DX2 ! ! D36 D(4,5,6,12) -164.0991 estimate D2E/DX2 ! ! D37 D(4,5,6,15) 79.9043 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -163.7725 estimate D2E/DX2 ! ! D39 D(11,5,6,12) 72.5967 estimate D2E/DX2 ! ! D40 D(11,5,6,15) -43.3999 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 81.2183 estimate D2E/DX2 ! ! D42 D(14,5,6,12) -42.4125 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -158.4091 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260271 -0.665858 -0.256847 2 6 0 1.257008 0.671975 -0.256830 3 6 0 0.086800 1.408702 0.326741 4 6 0 -1.249614 0.767420 -0.092303 5 6 0 -1.245806 -0.773481 -0.092611 6 6 0 0.093628 -1.408273 0.326656 7 1 0 2.071802 -1.261361 -0.659604 8 1 0 2.065629 1.271434 -0.659576 9 1 0 0.097546 2.474711 0.031651 10 1 0 -2.051661 1.138256 0.572286 11 1 0 -2.046250 -1.148547 0.571534 12 1 0 0.109592 -2.474228 0.031610 13 1 0 -1.507575 1.123127 -1.109087 14 1 0 -1.501620 -1.130062 -1.109633 15 1 0 0.180292 -1.395010 1.434437 16 1 0 0.173666 1.395914 1.434514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 C 2.453856 1.500903 0.000000 4 C 2.894976 2.513828 1.540403 0.000000 5 C 2.513758 2.894890 2.591065 1.540906 0.000000 6 C 1.500904 2.453842 2.816983 2.591036 1.540399 7 H 1.084168 2.136330 3.470208 3.933140 3.400887 8 H 2.136327 1.084169 2.215272 3.400980 3.933030 9 H 3.361299 2.162737 1.106150 2.178313 3.517213 10 H 3.861500 3.442694 2.169435 1.105657 2.178584 11 H 3.442715 3.861606 3.339064 2.178586 1.105655 12 H 2.162746 3.361302 3.894197 3.517254 2.178319 13 H 3.404079 2.927934 2.164529 1.107665 2.167687 14 H 2.927588 3.403621 3.321381 2.167696 1.107666 15 H 2.135055 2.879606 3.016046 3.008599 2.179892 16 H 2.879638 2.135032 1.111247 2.179886 3.008868 6 7 8 9 10 6 C 0.000000 7 H 2.215280 0.000000 8 H 3.470198 2.532803 0.000000 9 H 3.894176 4.281793 2.408116 0.000000 10 H 3.338774 4.927338 4.299686 2.587951 0.000000 11 H 2.169447 4.299626 4.927422 4.244447 2.286810 12 H 1.106150 2.408130 4.281799 4.948954 4.244218 13 H 3.321625 4.324322 3.604420 2.388404 1.767279 14 H 2.164519 3.604041 4.323771 4.105393 2.876919 15 H 1.111245 2.825010 3.879344 4.116964 3.484588 16 H 3.016160 3.879351 2.824930 1.771333 2.400397 11 12 13 14 15 11 H 0.000000 12 H 2.587780 0.000000 13 H 2.876658 4.105774 0.000000 14 H 1.767282 2.388561 2.253197 0.000000 15 H 2.400591 1.771337 3.957199 3.061261 0.000000 16 H 3.485261 4.117067 3.061191 3.957249 2.790932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669471 1.299218 -0.174757 2 6 0 -0.668366 1.299761 -0.174828 3 6 0 -1.408468 0.094719 0.327996 4 6 0 -0.770945 -1.211966 -0.180905 5 6 0 0.769960 -1.212522 -0.181107 6 6 0 1.408515 0.093537 0.328094 7 1 0 1.267314 2.134533 -0.521529 8 1 0 -1.265488 2.135566 -0.521669 9 1 0 -2.474415 0.128508 0.034423 10 1 0 -1.144120 -2.056240 0.427716 11 1 0 1.142689 -2.057285 0.427106 12 1 0 2.474539 0.126474 0.034707 13 1 0 -1.127288 -1.399267 -1.212825 14 1 0 1.125909 -1.399688 -1.213190 15 1 0 1.395394 0.104805 1.439204 16 1 0 -1.395537 0.106115 1.439109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174272 4.6014123 2.5921868 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 146.5308866933 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) = -0.175965295011E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156306 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865393 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877754 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877755 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871403 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871631 0.000000 0.000000 0.000000 14 H 0.000000 0.871626 0.000000 0.000000 15 H 0.000000 0.000000 0.859087 0.000000 16 H 0.000000 0.000000 0.000000 0.859089 Mulliken charges: 1 1 C -0.156312 2 C -0.156306 3 C -0.254888 4 C -0.243539 5 C -0.243537 6 C -0.254887 7 H 0.134608 8 H 0.134607 9 H 0.128597 10 H 0.122246 11 H 0.122245 12 H 0.128597 13 H 0.128369 14 H 0.128374 15 H 0.140913 16 H 0.140911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021703 2 C -0.021699 3 C 0.014621 4 C 0.007076 5 C 0.007083 6 C 0.014623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308866933D+02 E-N=-2.511308630228D+02 KE=-2.116453181834D+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 0.000011106 -0.000093987 0.000175681 2 6 0.000011174 0.000094158 0.000175452 3 6 0.000015976 0.000211124 -0.000190152 4 6 0.000001090 0.000068596 0.000116067 5 6 0.000001615 -0.000068750 0.000115676 6 6 0.000016952 -0.000211225 -0.000190250 7 1 -0.000055166 0.000036279 0.000072227 8 1 -0.000055121 -0.000036627 0.000072276 9 1 -0.000001166 -0.000219502 -0.000015193 10 1 0.000052184 -0.000013323 -0.000005085 11 1 0.000052066 0.000013611 -0.000005046 12 1 -0.000002287 0.000219791 -0.000015039 13 1 -0.000008308 -0.000016711 0.000080371 14 1 -0.000008429 0.000016674 0.000080563 15 1 -0.000015594 -0.000075336 -0.000233864 16 1 -0.000016093 0.000075229 -0.000233685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233864 RMS 0.000105548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235250 RMS 0.000076859 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.73956019D-05 EMin= 2.82115789D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572987 RMS(Int)= 0.00001675 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52815 0.00009 0.00000 0.00016 0.00016 2.52830 R2 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R3 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R4 2.83629 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R7 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R8 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R9 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R10 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R11 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R12 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R15 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R16 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 A1 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A2 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A3 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A4 2.08606 0.00003 0.00000 0.00218 0.00216 2.08822 A5 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A6 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A7 1.94583 0.00007 0.00000 0.00220 0.00219 1.94802 A8 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A9 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A10 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91427 A11 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A12 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A13 1.99788 0.00002 0.00000 0.00199 0.00197 1.99985 A14 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A15 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A16 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A17 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A18 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A19 1.99785 0.00002 0.00000 0.00199 0.00197 1.99982 A20 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A21 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A22 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A23 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A24 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A25 1.94575 0.00007 0.00000 0.00220 0.00219 1.94794 A26 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94035 A27 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A28 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A29 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91096 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85031 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13982 0.00006 0.00000 0.00230 0.00230 -3.14106 D3 -3.13977 -0.00006 0.00000 -0.00230 -0.00230 3.14111 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.74599 -0.00015 0.00000 -0.00866 -0.00866 0.73733 D6 2.88874 -0.00007 0.00000 -0.00792 -0.00792 2.88082 D7 -1.36309 -0.00009 0.00000 -0.00900 -0.00900 -1.37209 D8 -2.39726 -0.00010 0.00000 -0.00650 -0.00650 -2.40377 D9 -0.25451 -0.00001 0.00000 -0.00577 -0.00577 -0.26028 D10 1.77684 -0.00003 0.00000 -0.00684 -0.00684 1.77000 D11 -0.74590 0.00015 0.00000 0.00866 0.00866 -0.73724 D12 -2.88868 0.00007 0.00000 0.00792 0.00793 -2.88075 D13 1.36319 0.00009 0.00000 0.00900 0.00900 1.37219 D14 2.39740 0.00010 0.00000 0.00650 0.00651 2.40390 D15 0.25462 0.00001 0.00000 0.00577 0.00577 0.26039 D16 -1.77669 0.00003 0.00000 0.00685 0.00684 -1.76985 D17 0.70579 -0.00015 0.00000 -0.00827 -0.00828 0.69751 D18 2.85785 -0.00008 0.00000 -0.00771 -0.00771 2.85014 D19 -1.41806 -0.00008 0.00000 -0.00868 -0.00868 -1.42674 D20 2.86358 -0.00007 0.00000 -0.00774 -0.00774 2.85584 D21 -1.26754 0.00000 0.00000 -0.00718 -0.00718 -1.27472 D22 0.73973 -0.00001 0.00000 -0.00815 -0.00815 0.73159 D23 -1.39511 -0.00008 0.00000 -0.00877 -0.00876 -1.40387 D24 0.75695 -0.00001 0.00000 -0.00820 -0.00820 0.74875 D25 2.76423 -0.00002 0.00000 -0.00917 -0.00917 2.75506 D26 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D27 2.14608 0.00002 0.00000 0.00036 0.00036 2.14644 D28 -2.12147 0.00002 0.00000 -0.00056 -0.00056 -2.12203 D29 -2.14536 -0.00002 0.00000 -0.00035 -0.00035 -2.14571 D30 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D31 2.01600 0.00000 0.00000 -0.00092 -0.00091 2.01509 D32 2.12221 -0.00002 0.00000 0.00057 0.00057 2.12277 D33 -2.01526 0.00000 0.00000 0.00092 0.00092 -2.01434 D34 0.00038 0.00000 0.00000 0.00000 0.00000 0.00038 D35 -0.70631 0.00015 0.00000 0.00827 0.00827 -0.69804 D36 -2.86407 0.00007 0.00000 0.00773 0.00773 -2.85634 D37 1.39459 0.00008 0.00000 0.00876 0.00876 1.40335 D38 -2.85837 0.00008 0.00000 0.00771 0.00771 -2.85066 D39 1.26705 0.00000 0.00000 0.00717 0.00717 1.27422 D40 -0.75747 0.00001 0.00000 0.00820 0.00820 -0.74927 D41 1.41753 0.00008 0.00000 0.00867 0.00867 1.42620 D42 -0.74024 0.00001 0.00000 0.00814 0.00814 -0.73210 D43 -2.76476 0.00002 0.00000 0.00917 0.00916 -2.75560 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021734 0.001800 NO RMS Displacement 0.005727 0.001200 NO Predicted change in Energy=-8.769970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261715 -0.665896 -0.252973 2 6 0 1.258452 0.672020 -0.252957 3 6 0 0.086587 1.411470 0.323319 4 6 0 -1.249920 0.767486 -0.090727 5 6 0 -1.246112 -0.773549 -0.091038 6 6 0 0.093428 -1.411041 0.323235 7 1 0 2.074985 -1.260432 -0.653291 8 1 0 2.068817 1.270519 -0.653265 9 1 0 0.097181 2.474937 0.020403 10 1 0 -2.049941 1.138038 0.576337 11 1 0 -2.044535 -1.148323 0.575579 12 1 0 0.109229 -2.474456 0.020366 13 1 0 -1.511953 1.122561 -1.106555 14 1 0 -1.505998 -1.129515 -1.107107 15 1 0 0.179226 -1.406511 1.430769 16 1 0 0.172545 1.407413 1.430845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337920 0.000000 3 C 2.455298 1.500715 0.000000 4 C 2.896415 2.515425 1.540260 0.000000 5 C 2.515354 2.896330 2.592698 1.541040 0.000000 6 C 1.500716 2.455284 2.822519 2.592669 1.540255 7 H 1.084036 2.135734 3.470814 3.934961 3.403361 8 H 2.135732 1.084038 2.214231 3.403455 3.934852 9 H 3.360909 2.161894 1.105818 2.177710 3.517032 10 H 3.861217 3.442436 2.168764 1.105584 2.178462 11 H 3.442459 3.861327 3.340338 2.178463 1.105583 12 H 2.161904 3.360912 3.897783 3.517075 2.177715 13 H 3.408873 2.933728 2.164102 1.107540 2.167297 14 H 2.933381 3.408414 3.322507 2.167307 1.107542 15 H 2.134310 2.884433 3.029198 3.013913 2.179019 16 H 2.884466 2.134288 1.110864 2.179012 3.014185 6 7 8 9 10 6 C 0.000000 7 H 2.214239 0.000000 8 H 3.470803 2.530958 0.000000 9 H 3.897762 4.280018 2.406616 0.000000 10 H 3.340045 4.927439 4.300423 2.589690 0.000000 11 H 2.168775 4.300364 4.927526 4.245372 2.286368 12 H 1.105817 2.406630 4.280023 4.949408 4.245142 13 H 3.322753 4.330153 3.612378 2.385009 1.766860 14 H 2.164093 3.611997 4.329600 4.102869 2.876049 15 H 1.110862 2.821090 3.883328 4.130557 3.489122 16 H 3.029314 3.883335 2.821011 1.770490 2.396287 11 12 13 14 15 11 H 0.000000 12 H 2.589515 0.000000 13 H 2.875784 4.103256 0.000000 14 H 1.766863 2.385166 2.252084 0.000000 15 H 2.396482 1.770492 3.961604 3.059006 0.000000 16 H 3.489801 4.130662 3.058933 3.961655 2.813932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669476 1.300097 -0.172341 2 6 0 -0.668444 1.300603 -0.172413 3 6 0 -1.411239 0.094808 0.324035 4 6 0 -0.770978 -1.212723 -0.178787 5 6 0 0.770061 -1.213236 -0.178992 6 6 0 1.411280 0.093702 0.324134 7 1 0 1.266333 2.136712 -0.517267 8 1 0 -1.264625 2.137673 -0.517407 9 1 0 -2.474644 0.128686 0.022616 10 1 0 -1.143840 -2.054640 0.433150 11 1 0 1.142528 -2.055625 0.432533 12 1 0 2.474763 0.126791 0.022903 13 1 0 -1.126696 -1.405031 -1.209868 14 1 0 1.125388 -1.405385 -1.210239 15 1 0 1.406891 0.105033 1.434929 16 1 0 -1.407041 0.106274 1.434832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128047 4.6016612 2.5870832 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 146.5042757916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000014 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) = -0.177222965053E-02 A.U. after 9 cycles NFock= 8 Conv=0.70D-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 -0.000186674 0.000174969 -0.000031866 2 6 -0.000185643 -0.000175820 -0.000031836 3 6 0.000044071 -0.000105059 -0.000047310 4 6 0.000046109 -0.000075572 0.000031916 5 6 0.000045803 0.000075776 0.000031787 6 6 0.000043524 0.000105241 -0.000047307 7 1 0.000098591 -0.000024511 0.000100898 8 1 0.000098407 0.000024958 0.000100946 9 1 -0.000004710 -0.000014929 -0.000086273 10 1 -0.000013008 -0.000024376 0.000039636 11 1 -0.000013244 0.000024254 0.000039640 12 1 -0.000004798 0.000014922 -0.000086211 13 1 -0.000019733 -0.000005596 -0.000014268 14 1 -0.000019678 0.000005545 -0.000014208 15 1 0.000035616 -0.000047772 0.000007236 16 1 0.000035368 0.000047970 0.000007220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186674 RMS 0.000072238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200998 RMS 0.000042715 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.77D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3254D-01 Trust test= 1.43D+00 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09271 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34015 0.35495 Eigenvalues --- 0.36079 0.56130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.96127919D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81813 -0.81813 Iteration 1 RMS(Cart)= 0.00791438 RMS(Int)= 0.00003165 Iteration 2 RMS(Cart)= 0.00003837 RMS(Int)= 0.00001074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R2 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R3 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R4 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R7 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R8 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R9 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R10 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R11 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R12 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R15 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R16 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 A1 2.08820 0.00001 0.00177 0.00073 0.00246 2.09065 A2 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A3 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A4 2.08822 0.00001 0.00177 0.00073 0.00246 2.09067 A5 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A6 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A7 1.94802 0.00005 0.00179 0.00102 0.00278 1.95079 A8 1.94034 -0.00002 -0.00049 -0.00092 -0.00140 1.93894 A9 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A10 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A11 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A12 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A13 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A14 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A15 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A16 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A17 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A18 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A19 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A20 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A21 1.89759 -0.00002 -0.00045 -0.00023 -0.00067 1.89692 A22 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A23 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A24 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A25 1.94794 0.00005 0.00179 0.00102 0.00277 1.95071 A26 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93896 A27 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A28 1.91429 -0.00001 -0.00025 -0.00063 -0.00087 1.91341 A29 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A30 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 -3.14106 -0.00004 0.00188 -0.00629 -0.00441 3.13772 D3 3.14111 0.00004 -0.00188 0.00629 0.00441 -3.13766 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.73733 -0.00004 -0.00709 -0.00323 -0.01033 0.72701 D6 2.88082 -0.00002 -0.00648 -0.00399 -0.01048 2.87034 D7 -1.37209 -0.00004 -0.00736 -0.00438 -0.01175 -1.38384 D8 -2.40377 -0.00007 -0.00532 -0.00913 -0.01445 -2.41822 D9 -0.26028 -0.00006 -0.00472 -0.00989 -0.01461 -0.27489 D10 1.77000 -0.00007 -0.00560 -0.01028 -0.01587 1.75412 D11 -0.73724 0.00004 0.00709 0.00324 0.01033 -0.72691 D12 -2.88075 0.00002 0.00648 0.00399 0.01048 -2.87027 D13 1.37219 0.00004 0.00736 0.00439 0.01175 1.38394 D14 2.40390 0.00007 0.00532 0.00913 0.01446 2.41836 D15 0.26039 0.00006 0.00472 0.00989 0.01461 0.27500 D16 -1.76985 0.00007 0.00560 0.01028 0.01588 -1.75397 D17 0.69751 -0.00005 -0.00677 -0.00310 -0.00988 0.68764 D18 2.85014 -0.00004 -0.00631 -0.00370 -0.01001 2.84012 D19 -1.42674 -0.00002 -0.00710 -0.00345 -0.01055 -1.43729 D20 2.85584 -0.00004 -0.00633 -0.00403 -0.01037 2.84547 D21 -1.27472 -0.00003 -0.00587 -0.00463 -0.01051 -1.28523 D22 0.73159 -0.00001 -0.00666 -0.00438 -0.01104 0.72055 D23 -1.40387 -0.00003 -0.00717 -0.00392 -0.01109 -1.41496 D24 0.74875 -0.00002 -0.00671 -0.00451 -0.01123 0.73752 D25 2.75506 0.00000 -0.00750 -0.00427 -0.01176 2.74330 D26 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D27 2.14644 0.00000 0.00029 -0.00029 0.00000 2.14644 D28 -2.12203 0.00000 -0.00046 -0.00062 -0.00107 -2.12310 D29 -2.14571 0.00000 -0.00029 0.00031 0.00002 -2.14568 D30 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 D31 2.01509 0.00000 -0.00075 -0.00032 -0.00106 2.01402 D32 2.12277 0.00000 0.00046 0.00064 0.00110 2.12387 D33 -2.01434 0.00000 0.00075 0.00034 0.00109 -2.01324 D34 0.00038 0.00000 0.00000 0.00001 0.00001 0.00040 D35 -0.69804 0.00004 0.00676 0.00309 0.00986 -0.68818 D36 -2.85634 0.00004 0.00633 0.00402 0.01035 -2.84599 D37 1.40335 0.00003 0.00716 0.00390 0.01107 1.41442 D38 -2.85066 0.00004 0.00631 0.00368 0.01000 -2.84067 D39 1.27422 0.00003 0.00587 0.00461 0.01049 1.28471 D40 -0.74927 0.00002 0.00671 0.00450 0.01121 -0.73807 D41 1.42620 0.00002 0.00710 0.00343 0.01053 1.43673 D42 -0.73210 0.00001 0.00666 0.00436 0.01102 -0.72107 D43 -2.75560 0.00000 0.00750 0.00425 0.01174 -2.74385 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029373 0.001800 NO RMS Displacement 0.007910 0.001200 NO Predicted change in Energy=-6.967214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262789 -0.665741 -0.249896 2 6 0 1.259528 0.671867 -0.249882 3 6 0 0.086198 1.414298 0.318366 4 6 0 -1.250779 0.767306 -0.088763 5 6 0 -1.246971 -0.773374 -0.089082 6 6 0 0.093052 -1.413871 0.318284 7 1 0 2.080909 -1.259193 -0.642069 8 1 0 2.074748 1.269305 -0.642047 9 1 0 0.096454 2.474574 0.004860 10 1 0 -2.047847 1.136942 0.582401 11 1 0 -2.042456 -1.147227 0.581621 12 1 0 0.108500 -2.474098 0.004834 13 1 0 -1.518874 1.121662 -1.103251 14 1 0 -1.512909 -1.128642 -1.103820 15 1 0 0.179055 -1.420621 1.425654 16 1 0 0.172311 1.421531 1.425727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337612 0.000000 3 C 2.456389 1.500270 0.000000 4 C 2.897863 2.517282 1.540084 0.000000 5 C 2.517209 2.897777 2.594082 1.540684 0.000000 6 C 1.500271 2.456376 2.828177 2.594051 1.540079 7 H 1.084116 2.134824 3.471147 3.938654 3.408314 8 H 2.134821 1.084117 2.213085 3.408409 3.938543 9 H 3.359585 2.160413 1.105701 2.176824 3.516074 10 H 3.860401 3.442051 2.168131 1.105626 2.177521 11 H 3.442077 3.860518 3.340941 2.177523 1.105625 12 H 2.160422 3.359589 3.901080 3.516120 2.176829 13 H 3.414773 2.941100 2.163998 1.107533 2.166479 14 H 2.940742 3.414300 3.323597 2.166488 1.107534 15 H 2.133493 2.890216 3.044910 3.020747 2.178739 16 H 2.890252 2.133471 1.110728 2.178732 3.021029 6 7 8 9 10 6 C 0.000000 7 H 2.213093 0.000000 8 H 3.471136 2.528505 0.000000 9 H 3.901057 4.277569 2.405163 0.000000 10 H 3.340637 4.928227 4.302625 2.592458 0.000000 11 H 2.168142 4.302569 4.928322 4.245590 2.284176 12 H 1.105700 2.405176 4.277575 4.948686 4.245354 13 H 3.323852 4.340461 3.626104 2.380665 1.766768 14 H 2.163988 3.625712 4.339892 4.099071 2.874434 15 H 1.110725 2.813998 3.886482 4.147050 3.494468 16 H 3.045031 3.886491 2.813917 1.770174 2.391923 11 12 13 14 15 11 H 0.000000 12 H 2.592274 0.000000 13 H 2.874159 4.099474 0.000000 14 H 1.766771 2.380826 2.250312 0.000000 15 H 2.392122 1.770176 3.967560 3.057161 0.000000 16 H 3.495172 4.147160 3.057083 3.967614 2.842161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669312 1.300867 -0.170281 2 6 0 -0.668299 1.301362 -0.170356 3 6 0 -1.414069 0.095047 0.318974 4 6 0 -0.770791 -1.213826 -0.175905 5 6 0 0.769893 -1.214325 -0.176119 6 6 0 1.414108 0.093962 0.319076 7 1 0 1.265092 2.141507 -0.507444 8 1 0 -1.263413 2.142446 -0.507589 9 1 0 -2.474283 0.129025 0.006938 10 1 0 -1.142721 -2.052572 0.441008 11 1 0 1.141454 -2.053546 0.440369 12 1 0 2.474403 0.127172 0.007237 13 1 0 -1.125806 -1.413122 -1.205893 14 1 0 1.124506 -1.413441 -1.206281 15 1 0 1.421000 0.106387 1.429710 16 1 0 -1.421160 0.107622 1.429608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100482 4.6013672 2.5814645 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 146.4775935209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 -0.000004 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177977953740E-02 A.U. after 9 cycles NFock= 8 Conv=0.94D-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 -0.000029234 0.000033466 0.000037176 2 6 -0.000029277 -0.000033671 0.000037445 3 6 -0.000089143 -0.000154817 -0.000018117 4 6 0.000054438 0.000017744 0.000005489 5 6 0.000054434 -0.000017391 0.000005453 6 6 -0.000089883 0.000154422 -0.000017911 7 1 0.000093703 -0.000069129 -0.000041296 8 1 0.000093425 0.000069638 -0.000041274 9 1 -0.000029673 0.000153371 -0.000080669 10 1 -0.000053722 0.000024580 0.000041473 11 1 -0.000053688 -0.000024898 0.000041344 12 1 -0.000028911 -0.000153665 -0.000080658 13 1 0.000003474 0.000033252 -0.000047404 14 1 0.000003790 -0.000033210 -0.000047537 15 1 0.000050107 -0.000002487 0.000103285 16 1 0.000050160 0.000002794 0.000103201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154817 RMS 0.000066736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169806 RMS 0.000042034 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.55D-06 DEPred=-6.97D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9503D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27302 0.28577 0.30489 Eigenvalues --- 0.32022 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37235 0.56201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96673960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06443 -0.00573 -0.05870 Iteration 1 RMS(Cart)= 0.00132593 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52772 0.00005 -0.00003 0.00011 0.00008 2.52780 R2 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R3 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R4 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R7 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R8 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R9 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R10 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R11 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R12 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R15 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R16 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 A1 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A2 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A3 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A4 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A5 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A6 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A7 1.95079 0.00002 0.00031 0.00020 0.00051 1.95130 A8 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A9 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A10 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A11 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A12 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A13 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A14 1.90172 0.00001 -0.00008 0.00006 -0.00003 1.90170 A15 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A16 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A17 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A18 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A19 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A20 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A21 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A22 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A23 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A24 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A25 1.95071 0.00002 0.00031 0.00020 0.00050 1.95122 A26 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A27 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A28 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A29 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A30 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13772 0.00001 -0.00015 0.00018 0.00004 3.13775 D3 -3.13766 -0.00001 0.00015 -0.00018 -0.00004 -3.13770 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.72701 0.00000 -0.00117 -0.00055 -0.00173 0.72528 D6 2.87034 -0.00003 -0.00114 -0.00107 -0.00221 2.86812 D7 -1.38384 -0.00003 -0.00128 -0.00106 -0.00235 -1.38618 D8 -2.41822 0.00001 -0.00131 -0.00038 -0.00169 -2.41991 D9 -0.27489 -0.00002 -0.00128 -0.00090 -0.00218 -0.27707 D10 1.75412 -0.00002 -0.00142 -0.00089 -0.00231 1.75181 D11 -0.72691 0.00000 0.00117 0.00056 0.00173 -0.72518 D12 -2.87027 0.00003 0.00114 0.00108 0.00222 -2.86805 D13 1.38394 0.00003 0.00129 0.00107 0.00235 1.38629 D14 2.41836 -0.00001 0.00131 0.00038 0.00170 2.42006 D15 0.27500 0.00002 0.00128 0.00090 0.00218 0.27719 D16 -1.75397 0.00002 0.00142 0.00090 0.00232 -1.75165 D17 0.68764 0.00000 -0.00112 -0.00052 -0.00164 0.68600 D18 2.84012 0.00000 -0.00110 -0.00033 -0.00143 2.83869 D19 -1.43729 0.00000 -0.00119 -0.00045 -0.00164 -1.43893 D20 2.84547 0.00000 -0.00112 -0.00081 -0.00193 2.84354 D21 -1.28523 0.00000 -0.00110 -0.00062 -0.00172 -1.28695 D22 0.72055 -0.00001 -0.00119 -0.00074 -0.00193 0.71861 D23 -1.41496 0.00001 -0.00123 -0.00067 -0.00189 -1.41686 D24 0.73752 0.00001 -0.00120 -0.00048 -0.00168 0.73584 D25 2.74330 0.00000 -0.00130 -0.00060 -0.00190 2.74140 D26 0.00037 0.00000 0.00000 0.00001 0.00001 0.00039 D27 2.14644 0.00000 0.00002 0.00020 0.00022 2.14667 D28 -2.12310 0.00001 -0.00010 0.00025 0.00015 -2.12295 D29 -2.14568 0.00000 -0.00002 -0.00018 -0.00020 -2.14588 D30 0.00038 0.00000 0.00000 0.00001 0.00001 0.00040 D31 2.01402 0.00001 -0.00012 0.00006 -0.00006 2.01397 D32 2.12387 -0.00001 0.00010 -0.00023 -0.00013 2.12375 D33 -2.01324 -0.00001 0.00012 -0.00004 0.00009 -2.01316 D34 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D35 -0.68818 0.00000 0.00112 0.00050 0.00162 -0.68656 D36 -2.84599 0.00000 0.00112 0.00079 0.00191 -2.84408 D37 1.41442 -0.00001 0.00123 0.00065 0.00188 1.41629 D38 -2.84067 0.00000 0.00110 0.00031 0.00141 -2.83926 D39 1.28471 0.00000 0.00110 0.00060 0.00170 1.28641 D40 -0.73807 -0.00001 0.00120 0.00046 0.00167 -0.73640 D41 1.43673 0.00000 0.00119 0.00043 0.00162 1.43836 D42 -0.72107 0.00001 0.00119 0.00072 0.00191 -0.71916 D43 -2.74385 0.00000 0.00129 0.00058 0.00188 -2.74198 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.001326 0.001200 NO Predicted change in Energy=-4.281237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263098 -0.665763 -0.249163 2 6 0 1.259837 0.671889 -0.249152 3 6 0 0.086068 1.414823 0.317715 4 6 0 -1.250939 0.767343 -0.088348 5 6 0 -1.247129 -0.773412 -0.088675 6 6 0 0.092923 -1.414396 0.317637 7 1 0 2.081868 -1.259174 -0.640576 8 1 0 2.075706 1.269286 -0.640560 9 1 0 0.095962 2.474723 0.002020 10 1 0 -2.047748 1.136993 0.583315 11 1 0 -2.042363 -1.147286 0.582514 12 1 0 0.108009 -2.474252 0.002005 13 1 0 -1.519665 1.121702 -1.102759 14 1 0 -1.513682 -1.128678 -1.103343 15 1 0 0.179256 -1.423247 1.425120 16 1 0 0.172506 1.424166 1.425187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456744 1.500341 0.000000 4 C 2.898282 2.517730 1.540034 0.000000 5 C 2.517655 2.898193 2.594405 1.540760 0.000000 6 C 1.500341 2.456730 2.829228 2.594374 1.540029 7 H 1.084308 2.134936 3.471570 3.939458 3.409220 8 H 2.134933 1.084309 2.213172 3.409319 3.939343 9 H 3.359755 2.160533 1.105961 2.176570 3.516035 10 H 3.860654 3.442301 2.168157 1.105747 2.177661 11 H 3.442328 3.860775 3.341368 2.177662 1.105746 12 H 2.160543 3.359760 3.901930 3.516083 2.176575 13 H 3.415762 2.942211 2.163803 1.107616 2.166587 14 H 2.941840 3.415273 3.323854 2.166597 1.107617 15 H 2.133475 2.891441 3.047897 3.022371 2.179090 16 H 2.891478 2.133453 1.110880 2.179083 3.022663 6 7 8 9 10 6 C 0.000000 7 H 2.213181 0.000000 8 H 3.471558 2.528467 0.000000 9 H 3.901906 4.277703 2.405281 0.000000 10 H 3.341053 4.928818 4.303283 2.592859 0.000000 11 H 2.168168 4.303225 4.928917 4.245981 2.284285 12 H 1.105959 2.405295 4.277709 4.948990 4.245738 13 H 3.324118 4.342030 3.627961 2.379381 1.766905 14 H 2.163793 3.627556 4.341441 4.098449 2.874596 15 H 1.110878 2.813174 3.887581 4.150461 3.496142 16 H 3.048022 3.887590 2.813089 1.770574 2.391807 11 12 13 14 15 11 H 0.000000 12 H 2.592668 0.000000 13 H 2.874312 4.098867 0.000000 14 H 1.766908 2.379548 2.250388 0.000000 15 H 2.392013 1.770577 3.969039 3.057112 0.000000 16 H 3.496871 4.150575 3.057031 3.969094 2.847422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669351 1.301097 -0.169828 2 6 0 -0.668304 1.301608 -0.169905 3 6 0 -1.414593 0.095028 0.318195 4 6 0 -0.770844 -1.214027 -0.175431 5 6 0 0.769916 -1.214542 -0.175652 6 6 0 1.414634 0.093907 0.318301 7 1 0 1.265101 2.142277 -0.506312 8 1 0 -1.263366 2.143248 -0.506462 9 1 0 -2.474432 0.128756 0.003946 10 1 0 -1.142797 -2.052452 0.442121 11 1 0 1.141488 -2.053458 0.441460 12 1 0 2.474557 0.126842 0.004255 13 1 0 -1.125866 -1.414103 -1.205355 14 1 0 1.124522 -1.414432 -1.205757 15 1 0 1.423628 0.106810 1.429067 16 1 0 -1.423794 0.108088 1.428960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008552 2.5802369 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 146.4656757647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023360178E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 -0.000050578 0.000060746 0.000013057 2 6 -0.000050428 -0.000061007 0.000013319 3 6 -0.000017125 -0.000095219 -0.000000731 4 6 0.000037919 -0.000024875 0.000007998 5 6 0.000037723 0.000025098 0.000007926 6 6 -0.000017622 0.000095058 -0.000000449 7 1 0.000024802 -0.000016992 -0.000001895 8 1 0.000024773 0.000017166 -0.000001889 9 1 -0.000002570 0.000051251 -0.000024232 10 1 -0.000008934 -0.000004338 0.000007009 11 1 -0.000009026 0.000004276 0.000006870 12 1 -0.000002329 -0.000051311 -0.000024168 13 1 -0.000002463 0.000003552 -0.000015667 14 1 -0.000002287 -0.000003551 -0.000015766 15 1 0.000019041 0.000005027 0.000014296 16 1 0.000019104 -0.000004880 0.000014322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095219 RMS 0.000030983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067812 RMS 0.000016183 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.54D-07 DEPred=-4.28D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21655 0.27097 0.27430 0.28298 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35968 0.58175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33395919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14548 -0.08953 -0.14298 0.08703 Iteration 1 RMS(Cart)= 0.00016704 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 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R2 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R3 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R4 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R7 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R8 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R9 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R10 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R11 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 R12 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R15 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R16 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 A1 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A2 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A3 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A4 2.09103 0.00000 0.00000 0.00000 0.00000 2.09104 A5 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A6 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A7 1.95130 0.00001 0.00004 0.00004 0.00008 1.95138 A8 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A9 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A10 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A11 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A12 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A13 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00243 A14 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A15 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A16 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A17 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A18 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A19 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A20 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A21 1.89689 0.00001 0.00001 0.00000 0.00000 1.89690 A22 1.90172 0.00001 0.00002 0.00002 0.00004 1.90176 A23 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A24 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A25 1.95122 0.00001 0.00004 0.00004 0.00008 1.95130 A26 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A27 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A28 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A29 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13775 -0.00001 -0.00044 0.00020 -0.00024 3.13751 D3 -3.13770 0.00001 0.00044 -0.00020 0.00024 -3.13745 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.72528 0.00001 -0.00008 -0.00005 -0.00013 0.72515 D6 2.86812 0.00000 -0.00022 -0.00004 -0.00026 2.86786 D7 -1.38618 0.00000 -0.00022 -0.00008 -0.00029 -1.38648 D8 -2.41991 0.00000 -0.00049 0.00014 -0.00035 -2.42027 D9 -0.27707 0.00000 -0.00063 0.00014 -0.00049 -0.27756 D10 1.75181 -0.00001 -0.00063 0.00011 -0.00052 1.75129 D11 -0.72518 -0.00001 0.00008 0.00005 0.00013 -0.72505 D12 -2.86805 0.00000 0.00022 0.00005 0.00026 -2.86779 D13 1.38629 0.00000 0.00022 0.00008 0.00030 1.38659 D14 2.42006 0.00000 0.00049 -0.00013 0.00036 2.42042 D15 0.27719 0.00000 0.00063 -0.00014 0.00049 0.27768 D16 -1.75165 0.00001 0.00063 -0.00010 0.00053 -1.75112 D17 0.68600 0.00001 -0.00007 -0.00006 -0.00013 0.68587 D18 2.83869 0.00000 -0.00010 -0.00007 -0.00017 2.83852 D19 -1.43893 0.00000 -0.00007 -0.00005 -0.00013 -1.43906 D20 2.84354 0.00000 -0.00019 -0.00003 -0.00022 2.84332 D21 -1.28695 -0.00001 -0.00021 -0.00005 -0.00027 -1.28721 D22 0.71861 0.00000 -0.00019 -0.00003 -0.00022 0.71839 D23 -1.41686 0.00001 -0.00013 0.00004 -0.00009 -1.41695 D24 0.73584 0.00000 -0.00016 0.00002 -0.00014 0.73570 D25 2.74140 0.00001 -0.00014 0.00004 -0.00009 2.74131 D26 0.00039 0.00000 0.00000 0.00001 0.00002 0.00040 D27 2.14667 0.00000 0.00000 0.00002 0.00003 2.14669 D28 -2.12295 0.00000 0.00001 0.00002 0.00003 -2.12292 D29 -2.14588 0.00000 0.00000 0.00000 0.00001 -2.14588 D30 0.00040 0.00000 0.00000 0.00001 0.00002 0.00041 D31 2.01397 0.00000 0.00001 0.00001 0.00002 2.01398 D32 2.12375 0.00000 -0.00001 0.00001 0.00000 2.12375 D33 -2.01316 0.00000 -0.00001 0.00002 0.00001 -2.01314 D34 0.00041 0.00000 0.00000 0.00001 0.00002 0.00043 D35 -0.68656 -0.00001 0.00007 0.00004 0.00010 -0.68646 D36 -2.84408 0.00000 0.00018 0.00002 0.00020 -2.84388 D37 1.41629 -0.00001 0.00013 -0.00006 0.00007 1.41636 D38 -2.83926 0.00000 0.00009 0.00006 0.00015 -2.83911 D39 1.28641 0.00001 0.00021 0.00004 0.00024 1.28666 D40 -0.73640 0.00000 0.00016 -0.00004 0.00011 -0.73629 D41 1.43836 0.00000 0.00007 0.00003 0.00010 1.43846 D42 -0.71916 0.00000 0.00019 0.00001 0.00020 -0.71896 D43 -2.74198 -0.00001 0.00013 -0.00006 0.00007 -2.74191 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.685127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.54 -DE/DX = 0.0 ! ! R7 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R8 R(3,16) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5408 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.54 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,15) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8063 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3062 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.8872 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8074 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3058 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8012 -DE/DX = 0.0 ! ! A8 A(2,3,9) 111.0822 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.6603 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5984 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.5087 -DE/DX = 0.0 ! ! A12 A(9,3,16) 106.0107 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7298 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9592 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.5182 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.646 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.6832 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9341 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7279 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6462 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.6838 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9605 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.5177 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7964 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.083 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.6622 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5992 -DE/DX = 0.0 ! ! A29 A(5,6,15) 109.5098 -DE/DX = 0.0 ! ! A30 A(12,6,15) 106.0111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.78 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7769 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 41.5554 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 164.3314 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -79.4225 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -138.6509 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -15.8749 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.3712 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -41.5495 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -164.3272 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 79.4288 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 138.6594 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 15.8817 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.3622 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 39.3047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 162.6451 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -82.4448 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 162.9231 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -73.7365 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 41.1736 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -81.1799 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 42.1605 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 157.0706 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0222 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 122.9948 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -121.6361 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -122.95 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0227 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 115.3917 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 121.6818 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -115.3455 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.0235 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -39.337 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -162.9537 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 81.1475 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -162.6773 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 73.706 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -42.1928 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 82.4117 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -41.205 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -157.1037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263098 -0.665763 -0.249163 2 6 0 1.259837 0.671889 -0.249152 3 6 0 0.086068 1.414823 0.317715 4 6 0 -1.250939 0.767343 -0.088348 5 6 0 -1.247129 -0.773412 -0.088675 6 6 0 0.092923 -1.414396 0.317637 7 1 0 2.081868 -1.259174 -0.640576 8 1 0 2.075706 1.269286 -0.640560 9 1 0 0.095962 2.474723 0.002020 10 1 0 -2.047748 1.136993 0.583315 11 1 0 -2.042363 -1.147286 0.582514 12 1 0 0.108009 -2.474252 0.002005 13 1 0 -1.519665 1.121702 -1.102759 14 1 0 -1.513682 -1.128678 -1.103343 15 1 0 0.179256 -1.423247 1.425120 16 1 0 0.172506 1.424166 1.425187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456744 1.500341 0.000000 4 C 2.898282 2.517730 1.540034 0.000000 5 C 2.517655 2.898193 2.594405 1.540760 0.000000 6 C 1.500341 2.456730 2.829228 2.594374 1.540029 7 H 1.084308 2.134936 3.471570 3.939458 3.409220 8 H 2.134933 1.084309 2.213172 3.409319 3.939343 9 H 3.359755 2.160533 1.105961 2.176570 3.516035 10 H 3.860654 3.442301 2.168157 1.105747 2.177661 11 H 3.442328 3.860775 3.341368 2.177662 1.105746 12 H 2.160543 3.359760 3.901930 3.516083 2.176575 13 H 3.415762 2.942211 2.163803 1.107616 2.166587 14 H 2.941840 3.415273 3.323854 2.166597 1.107617 15 H 2.133475 2.891441 3.047897 3.022371 2.179090 16 H 2.891478 2.133453 1.110880 2.179083 3.022663 6 7 8 9 10 6 C 0.000000 7 H 2.213181 0.000000 8 H 3.471558 2.528467 0.000000 9 H 3.901906 4.277703 2.405281 0.000000 10 H 3.341053 4.928818 4.303283 2.592859 0.000000 11 H 2.168168 4.303225 4.928917 4.245981 2.284285 12 H 1.105959 2.405295 4.277709 4.948990 4.245738 13 H 3.324118 4.342030 3.627961 2.379381 1.766905 14 H 2.163793 3.627556 4.341441 4.098449 2.874596 15 H 1.110878 2.813174 3.887581 4.150461 3.496142 16 H 3.048022 3.887590 2.813089 1.770574 2.391807 11 12 13 14 15 11 H 0.000000 12 H 2.592668 0.000000 13 H 2.874312 4.098867 0.000000 14 H 1.766908 2.379548 2.250388 0.000000 15 H 2.392013 1.770577 3.969039 3.057112 0.000000 16 H 3.496871 4.150575 3.057031 3.969094 2.847422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669351 1.301097 -0.169828 2 6 0 -0.668304 1.301608 -0.169905 3 6 0 -1.414593 0.095028 0.318195 4 6 0 -0.770844 -1.214027 -0.175431 5 6 0 0.769916 -1.214542 -0.175652 6 6 0 1.414634 0.093907 0.318301 7 1 0 1.265101 2.142277 -0.506312 8 1 0 -1.263366 2.143248 -0.506462 9 1 0 -2.474432 0.128756 0.003946 10 1 0 -1.142797 -2.052452 0.442121 11 1 0 1.141488 -2.053458 0.441460 12 1 0 2.474557 0.126842 0.004255 13 1 0 -1.125866 -1.414103 -1.205355 14 1 0 1.124522 -1.414432 -1.205757 15 1 0 1.423628 0.106810 1.429067 16 1 0 -1.423794 0.108088 1.428960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008552 2.5802369 ********************************************************************** 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 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243393 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877797 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871828 0.000000 0.000000 0.000000 14 H 0.000000 0.871822 0.000000 0.000000 15 H 0.000000 0.000000 0.859151 0.000000 16 H 0.000000 0.000000 0.000000 0.859154 Mulliken charges: 1 1 C -0.156161 2 C -0.156155 3 C -0.254795 4 C -0.243393 5 C -0.243391 6 C -0.254794 7 H 0.134428 8 H 0.134427 9 H 0.128691 10 H 0.122204 11 H 0.122203 12 H 0.128690 13 H 0.128172 14 H 0.128178 15 H 0.140849 16 H 0.140846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 2 C -0.021728 3 C 0.014742 4 C 0.006983 5 C 0.006990 6 C 0.014745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656757647D+02 E-N=-2.509985850329D+02 KE=-2.116451029511D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C6H10|AMS1015|05-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.2630981726,-0.6657631468,-0.249163082|C,1.2598365 987,0.6718885725,-0.2491518556|C,0.086068105,1.4148233382,0.3177146005 |C,-1.2509391972,0.7673430841,-0.0883478949|C,-1.2471290041,-0.7734117 447,-0.0886746903|C,0.0929229255,-1.4143958817,0.3176372222|H,2.081867 9894,-1.2591735992,-0.6405761669|H,2.0757063577,1.2692856342,-0.640559 7644|H,0.0959620097,2.4747234102,0.00202013|H,-2.0477475221,1.13699263 42,0.5833154315|H,-2.0423625884,-1.1472859374,0.5825143897|H,0.1080090 968,-2.4742517658,0.0020049628|H,-1.5196647347,1.1217024773,-1.1027590 641|H,-1.5136822294,-1.1286775265,-1.1033430004|H,0.1792561708,-1.4232 470407,1.4251195502|H,0.1725058497,1.4241664921,1.4251872318||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.162e-009|RMSF=3.098e-0 05|Dipole=-0.1779355,-0.0004053,0.0979047|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:30:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2630981726,-0.6657631468,-0.249163082 C,0,1.2598365987,0.6718885725,-0.2491518556 C,0,0.086068105,1.4148233382,0.3177146005 C,0,-1.2509391972,0.7673430841,-0.0883478949 C,0,-1.2471290041,-0.7734117447,-0.0886746903 C,0,0.0929229255,-1.4143958817,0.3176372222 H,0,2.0818679894,-1.2591735992,-0.6405761669 H,0,2.0757063577,1.2692856342,-0.6405597644 H,0,0.0959620097,2.4747234102,0.00202013 H,0,-2.0477475221,1.1369926342,0.5833154315 H,0,-2.0423625884,-1.1472859374,0.5825143897 H,0,0.1080090968,-2.4742517658,0.0020049628 H,0,-1.5196647347,1.1217024773,-1.1027590641 H,0,-1.5136822294,-1.1286775265,-1.1033430004 H,0,0.1792561708,-1.4232470407,1.4251195502 H,0,0.1725058497,1.4241664921,1.4251872318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5003 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.106 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5408 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.1076 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.54 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.106 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8063 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.3062 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.8872 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8074 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3058 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8864 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.8012 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 111.0822 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 108.6603 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5984 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 109.5087 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 106.0107 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.7298 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9592 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 108.5182 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.646 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.6832 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.9341 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.7279 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.6462 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.6838 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9605 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.5177 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.9344 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.7964 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 111.083 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 108.6622 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.5992 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 109.5098 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 106.0111 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.78 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.7769 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 41.5554 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 164.3314 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) -79.4225 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -138.6509 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -15.8749 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,15) 100.3712 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -41.5495 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -164.3272 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 79.4288 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 138.6594 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 15.8817 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) -100.3622 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 39.3047 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 162.6451 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -82.4448 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 162.9231 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -73.7365 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 41.1736 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -81.1799 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) 42.1605 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,13) 157.0706 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0222 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 122.9948 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) -121.6361 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -122.95 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 0.0227 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) 115.3917 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 121.6818 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -115.3455 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,14) 0.0235 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -39.337 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -162.9537 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) 81.1475 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) -162.6773 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 73.706 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,15) -42.1928 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 82.4117 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) -41.205 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -157.1037 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263098 -0.665763 -0.249163 2 6 0 1.259837 0.671889 -0.249152 3 6 0 0.086068 1.414823 0.317715 4 6 0 -1.250939 0.767343 -0.088348 5 6 0 -1.247129 -0.773412 -0.088675 6 6 0 0.092923 -1.414396 0.317637 7 1 0 2.081868 -1.259174 -0.640576 8 1 0 2.075706 1.269286 -0.640560 9 1 0 0.095962 2.474723 0.002020 10 1 0 -2.047748 1.136993 0.583315 11 1 0 -2.042363 -1.147286 0.582514 12 1 0 0.108009 -2.474252 0.002005 13 1 0 -1.519665 1.121702 -1.102759 14 1 0 -1.513682 -1.128678 -1.103343 15 1 0 0.179256 -1.423247 1.425120 16 1 0 0.172506 1.424166 1.425187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456744 1.500341 0.000000 4 C 2.898282 2.517730 1.540034 0.000000 5 C 2.517655 2.898193 2.594405 1.540760 0.000000 6 C 1.500341 2.456730 2.829228 2.594374 1.540029 7 H 1.084308 2.134936 3.471570 3.939458 3.409220 8 H 2.134933 1.084309 2.213172 3.409319 3.939343 9 H 3.359755 2.160533 1.105961 2.176570 3.516035 10 H 3.860654 3.442301 2.168157 1.105747 2.177661 11 H 3.442328 3.860775 3.341368 2.177662 1.105746 12 H 2.160543 3.359760 3.901930 3.516083 2.176575 13 H 3.415762 2.942211 2.163803 1.107616 2.166587 14 H 2.941840 3.415273 3.323854 2.166597 1.107617 15 H 2.133475 2.891441 3.047897 3.022371 2.179090 16 H 2.891478 2.133453 1.110880 2.179083 3.022663 6 7 8 9 10 6 C 0.000000 7 H 2.213181 0.000000 8 H 3.471558 2.528467 0.000000 9 H 3.901906 4.277703 2.405281 0.000000 10 H 3.341053 4.928818 4.303283 2.592859 0.000000 11 H 2.168168 4.303225 4.928917 4.245981 2.284285 12 H 1.105959 2.405295 4.277709 4.948990 4.245738 13 H 3.324118 4.342030 3.627961 2.379381 1.766905 14 H 2.163793 3.627556 4.341441 4.098449 2.874596 15 H 1.110878 2.813174 3.887581 4.150461 3.496142 16 H 3.048022 3.887590 2.813089 1.770574 2.391807 11 12 13 14 15 11 H 0.000000 12 H 2.592668 0.000000 13 H 2.874312 4.098867 0.000000 14 H 1.766908 2.379548 2.250388 0.000000 15 H 2.392013 1.770577 3.969039 3.057112 0.000000 16 H 3.496871 4.150575 3.057031 3.969094 2.847422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669351 1.301097 -0.169828 2 6 0 -0.668304 1.301608 -0.169905 3 6 0 -1.414593 0.095028 0.318195 4 6 0 -0.770844 -1.214027 -0.175431 5 6 0 0.769916 -1.214542 -0.175652 6 6 0 1.414634 0.093907 0.318301 7 1 0 1.265101 2.142277 -0.506312 8 1 0 -1.263366 2.143248 -0.506462 9 1 0 -2.474432 0.128756 0.003946 10 1 0 -1.142797 -2.052452 0.442121 11 1 0 1.141488 -2.053458 0.441460 12 1 0 2.474557 0.126842 0.004255 13 1 0 -1.125866 -1.414103 -1.205355 14 1 0 1.124522 -1.414432 -1.205757 15 1 0 1.423628 0.106810 1.429067 16 1 0 -1.423794 0.108088 1.428960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088533 4.6008552 2.5802369 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 146.4656757647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 1\Product_Min_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) = -0.178023360181E-02 A.U. after 2 cycles NFock= 1 Conv=0.25D-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 4.156161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254795 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243393 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871309 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877797 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871828 0.000000 0.000000 0.000000 14 H 0.000000 0.871822 0.000000 0.000000 15 H 0.000000 0.000000 0.859151 0.000000 16 H 0.000000 0.000000 0.000000 0.859154 Mulliken charges: 1 1 C -0.156161 2 C -0.156155 3 C -0.254795 4 C -0.243393 5 C -0.243391 6 C -0.254794 7 H 0.134428 8 H 0.134427 9 H 0.128691 10 H 0.122204 11 H 0.122203 12 H 0.128690 13 H 0.128172 14 H 0.128178 15 H 0.140849 16 H 0.140846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021733 2 C -0.021728 3 C 0.014742 4 C 0.006983 5 C 0.006990 6 C 0.014745 APT charges: 1 1 C -0.143344 2 C -0.143329 3 C -0.271756 4 C -0.218683 5 C -0.218682 6 C -0.271747 7 H 0.146465 8 H 0.146463 9 H 0.129019 10 H 0.111869 11 H 0.111873 12 H 0.129018 13 H 0.116735 14 H 0.116736 15 H 0.129669 16 H 0.129667 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003121 2 C 0.003134 3 C -0.013070 4 C 0.009921 5 C 0.009927 6 C -0.013060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656757647D+02 E-N=-2.509985850317D+02 KE=-2.116451029531D+01 Exact polarizability: 57.668 -0.007 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.006 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 --- -43.2556 -2.4264 -0.8188 -0.0043 0.2577 0.6754 Low frequencies --- 3.2261 170.1317 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6169429 2.1082856 5.5104648 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 -- -43.2548 170.1317 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 2 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 3 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 4 6 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 5 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 6 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 7 1 0.04 0.00 0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 8 1 0.04 0.00 -0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 9 1 0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 10 1 0.17 0.08 0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 11 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 12 1 0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 13 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 14 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 15 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 16 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6428 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 2 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 3 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 4 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 5 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 6 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 9 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 10 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 11 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 12 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 13 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 14 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 15 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 16 1 0.38 -0.02 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 7 8 9 A A A Frequencies -- 746.6216 776.8239 910.6713 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 -0.06 -0.05 2 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 -0.06 -0.05 3 6 0.05 -0.01 0.01 0.04 0.01 0.02 0.12 -0.04 0.06 4 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 0.08 0.10 -0.03 5 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 -0.08 0.10 -0.03 6 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 -0.12 -0.04 0.06 7 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 0.08 0.01 0.29 8 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 -0.08 0.01 0.29 9 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 0.20 -0.15 -0.33 10 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 0.27 0.09 0.13 11 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 -0.27 0.09 0.13 12 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 -0.20 -0.15 -0.33 13 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 -0.15 0.00 0.07 14 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 0.15 0.00 0.07 15 1 0.19 0.07 0.00 0.16 -0.12 0.01 0.26 0.05 0.03 16 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 -0.26 0.05 0.03 10 11 12 A A A Frequencies -- 913.0247 939.2883 987.4064 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 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 2 6 0.06 -0.09 0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 3 6 -0.12 0.01 -0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 4 6 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 5 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 6 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 7 1 0.04 0.12 0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 8 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 9 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 10 1 0.10 0.28 0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 11 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 12 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 1 0.06 -0.24 0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 14 1 0.06 0.24 -0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 15 1 0.18 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 16 1 0.18 -0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.4736 1048.8268 1075.1927 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 2 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 3 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 4 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 5 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 6 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 7 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 8 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 9 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 10 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 11 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 12 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 13 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 14 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 15 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 16 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 16 17 18 A A A Frequencies -- 1117.7040 1143.1412 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 2 6 0.00 0.04 -0.05 0.02 0.01 0.02 0.01 0.02 0.00 3 6 -0.02 -0.05 0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 4 6 -0.02 0.03 0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 5 6 0.02 0.03 0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 6 6 0.02 -0.05 0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 7 1 0.25 -0.07 0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 8 1 -0.25 -0.07 0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 9 1 0.00 0.31 -0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 10 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 11 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 12 1 0.00 0.31 -0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 13 1 0.17 -0.09 -0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 14 1 -0.17 -0.09 -0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 15 1 0.05 -0.52 0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 16 1 -0.06 -0.52 0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 19 20 21 A A A Frequencies -- 1164.2745 1173.3467 1177.0888 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2484 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.03 -0.04 2 6 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 -0.03 0.04 3 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 0.01 0.08 -0.01 4 6 -0.03 0.02 0.05 -0.10 0.03 -0.01 0.01 -0.04 -0.06 5 6 0.03 0.02 0.05 0.10 0.03 -0.01 0.01 0.04 0.06 6 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 0.01 -0.08 0.01 7 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 -0.29 0.21 -0.05 8 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 -0.28 -0.21 0.05 9 1 0.00 0.27 0.02 -0.01 -0.03 0.04 0.01 0.24 0.00 10 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 0.29 -0.12 -0.02 11 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 0.29 0.12 0.02 12 1 0.00 0.27 0.02 0.01 -0.03 0.04 0.01 -0.24 0.00 13 1 -0.26 0.24 0.08 -0.01 -0.02 -0.02 -0.06 -0.01 -0.02 14 1 0.26 0.24 0.08 0.00 -0.02 -0.02 -0.06 0.01 0.02 15 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 0.03 -0.45 0.01 16 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 0.03 0.45 -0.01 22 23 24 A A A Frequencies -- 1240.6960 1258.4826 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 2 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 3 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 4 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 5 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 6 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 7 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 8 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 9 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 10 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 11 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 12 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 13 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 14 1 -0.40 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 15 1 0.00 0.30 0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 16 1 0.00 0.30 0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 25 26 27 A A A Frequencies -- 1277.9468 1281.1607 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.04 0.01 -0.03 0.00 0.01 0.01 4 6 -0.03 -0.05 -0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 5 6 -0.03 0.05 0.01 -0.04 -0.02 -0.01 0.02 -0.05 -0.02 6 6 0.03 0.01 0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 7 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.06 -0.01 0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 10 1 0.14 0.16 0.35 0.02 0.00 0.01 0.26 0.15 0.39 11 1 0.14 -0.16 -0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 12 1 -0.06 0.01 -0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 13 1 0.17 0.35 -0.15 0.02 0.01 -0.01 0.29 0.36 -0.19 14 1 0.17 -0.35 0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 15 1 -0.28 0.03 0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 16 1 -0.28 -0.02 -0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.5483 1322.9227 1339.9967 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3787 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 2 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 3 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 4 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 5 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 6 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 7 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 11 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 12 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 13 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 14 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 15 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 16 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.4529 1786.2608 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 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 2 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 3 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 4 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 5 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 6 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 7 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 8 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 9 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 10 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 11 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 12 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 13 1 -0.32 0.18 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 14 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 15 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 16 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 34 35 36 A A A Frequencies -- 2667.1396 2675.5284 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1256 94.2641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 4 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 5 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 6 6 -0.03 0.00 0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 7 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 8 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 9 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 10 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 11 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 12 1 0.37 0.01 -0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 13 1 0.09 0.05 0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 14 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 16 1 0.03 0.00 -0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 37 38 39 A A A Frequencies -- 2739.9557 2741.0029 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6581 43.8222 35.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 4 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 5 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 6 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 7 1 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 8 1 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 9 1 0.11 -0.01 0.03 0.51 -0.02 0.16 0.12 0.00 0.04 10 1 0.16 0.38 -0.29 -0.02 -0.05 0.04 -0.15 -0.35 0.27 11 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 12 1 0.11 0.01 -0.03 0.50 0.01 -0.16 -0.12 0.00 0.04 13 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 14 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 15 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 -0.16 16 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 40 41 42 A A A Frequencies -- 2742.4810 2755.2097 2768.3261 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 2 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 3 6 -0.03 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 9 1 0.49 -0.02 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 10 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 11 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 12 1 -0.50 -0.01 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 13 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 14 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 15 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 16 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58140 392.26212 699.44786 X 0.00508 0.99999 0.00000 Y 0.99998 -0.00508 -0.00316 Z 0.00316 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.67 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 0.631270D-49 -49.199785 -113.286692 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735006 -142.150104 Vib (Bot) 1 0.118448D+01 0.073527 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 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 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050577 0.000060747 0.000013058 2 6 -0.000050429 -0.000061007 0.000013319 3 6 -0.000017125 -0.000095219 -0.000000731 4 6 0.000037919 -0.000024875 0.000007998 5 6 0.000037724 0.000025098 0.000007926 6 6 -0.000017622 0.000095057 -0.000000449 7 1 0.000024802 -0.000016992 -0.000001895 8 1 0.000024773 0.000017166 -0.000001889 9 1 -0.000002570 0.000051251 -0.000024232 10 1 -0.000008934 -0.000004338 0.000007009 11 1 -0.000009026 0.000004276 0.000006870 12 1 -0.000002329 -0.000051311 -0.000024168 13 1 -0.000002463 0.000003552 -0.000015667 14 1 -0.000002287 -0.000003551 -0.000015766 15 1 0.000019041 0.000005027 0.000014296 16 1 0.000019103 -0.000004880 0.000014322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095219 RMS 0.000030983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067812 RMS 0.000016183 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: D34 D33 D31 D32 D28 1 0.24197 0.23750 0.23750 0.23504 0.23504 D30 D29 D27 D26 D25 1 0.23303 0.23057 0.23057 0.22811 -0.16988 Angle between quadratic step and forces= 71.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019371 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R2 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R3 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R4 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R5 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R6 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R7 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R8 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R9 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R10 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R11 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 R12 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R14 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R15 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R16 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 A1 2.09101 0.00000 0.00000 -0.00005 -0.00005 2.09096 A2 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A3 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A4 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A5 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A6 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A7 1.95130 0.00001 0.00000 0.00010 0.00010 1.95139 A8 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A9 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A10 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A11 1.91129 0.00001 0.00000 0.00018 0.00018 1.91147 A12 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A13 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A14 1.90170 0.00001 0.00000 0.00005 0.00005 1.90175 A15 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A16 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A17 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A18 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A19 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A20 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A21 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A22 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A23 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A25 1.95122 0.00001 0.00000 0.00001 0.00001 1.95123 A26 1.93876 0.00000 0.00000 -0.00003 -0.00003 1.93873 A27 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A28 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A29 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 D1 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D2 3.13775 -0.00001 0.00000 -0.00026 -0.00026 3.13749 D3 -3.13770 0.00001 0.00000 0.00032 0.00032 -3.13738 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.72528 0.00001 0.00000 0.00008 0.00008 0.72536 D6 2.86812 0.00000 0.00000 -0.00004 -0.00004 2.86808 D7 -1.38618 0.00000 0.00000 -0.00008 -0.00008 -1.38627 D8 -2.41991 0.00000 0.00000 -0.00017 -0.00017 -2.42008 D9 -0.27707 0.00000 0.00000 -0.00029 -0.00029 -0.27736 D10 1.75181 -0.00001 0.00000 -0.00033 -0.00033 1.75147 D11 -0.72518 -0.00001 0.00000 0.00002 0.00002 -0.72516 D12 -2.86805 0.00000 0.00000 0.00011 0.00011 -2.86794 D13 1.38629 0.00000 0.00000 0.00020 0.00020 1.38649 D14 2.42006 0.00000 0.00000 0.00031 0.00031 2.42038 D15 0.27719 0.00000 0.00000 0.00041 0.00041 0.27760 D16 -1.75165 0.00001 0.00000 0.00049 0.00049 -1.75116 D17 0.68600 0.00001 0.00000 -0.00024 -0.00024 0.68576 D18 2.83869 0.00000 0.00000 -0.00028 -0.00028 2.83842 D19 -1.43893 0.00000 0.00000 -0.00025 -0.00025 -1.43918 D20 2.84354 0.00000 0.00000 -0.00031 -0.00031 2.84324 D21 -1.28695 -0.00001 0.00000 -0.00034 -0.00034 -1.28729 D22 0.71861 0.00000 0.00000 -0.00031 -0.00031 0.71830 D23 -1.41686 0.00001 0.00000 -0.00021 -0.00021 -1.41706 D24 0.73584 0.00000 0.00000 -0.00024 -0.00024 0.73560 D25 2.74140 0.00001 0.00000 -0.00021 -0.00021 2.74119 D26 0.00039 0.00000 0.00000 0.00038 0.00038 0.00077 D27 2.14667 0.00000 0.00000 0.00041 0.00041 2.14708 D28 -2.12295 0.00000 0.00000 0.00040 0.00040 -2.12255 D29 -2.14588 0.00000 0.00000 0.00036 0.00036 -2.14552 D30 0.00040 0.00000 0.00000 0.00039 0.00039 0.00079 D31 2.01397 0.00000 0.00000 0.00038 0.00038 2.01434 D32 2.12375 0.00000 0.00000 0.00039 0.00039 2.12414 D33 -2.01316 0.00000 0.00000 0.00042 0.00042 -2.01274 D34 0.00041 0.00000 0.00000 0.00041 0.00041 0.00082 D35 -0.68656 -0.00001 0.00000 -0.00032 -0.00032 -0.68688 D36 -2.84408 0.00000 0.00000 -0.00022 -0.00022 -2.84430 D37 1.41629 -0.00001 0.00000 -0.00035 -0.00035 1.41594 D38 -2.83926 0.00000 0.00000 -0.00028 -0.00028 -2.83953 D39 1.28641 0.00001 0.00000 -0.00018 -0.00018 1.28623 D40 -0.73640 0.00000 0.00000 -0.00031 -0.00031 -0.73671 D41 1.43836 0.00000 0.00000 -0.00032 -0.00032 1.43803 D42 -0.71916 0.00000 0.00000 -0.00023 -0.00023 -0.71939 D43 -2.74198 -0.00001 0.00000 -0.00036 -0.00036 -2.74233 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-4.885363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.54 -DE/DX = 0.0 ! ! R7 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R8 R(3,16) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5408 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.54 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,15) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8063 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3062 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.8872 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8074 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3058 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8864 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.8012 -DE/DX = 0.0 ! ! A8 A(2,3,9) 111.0822 -DE/DX = 0.0 ! ! A9 A(2,3,16) 108.6603 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5984 -DE/DX = 0.0 ! ! A11 A(4,3,16) 109.5087 -DE/DX = 0.0 ! ! A12 A(9,3,16) 106.0107 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7298 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9592 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.5182 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.646 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.6832 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.9341 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7279 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6462 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.6838 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9605 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.5177 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.9344 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7964 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.083 -DE/DX = 0.0 ! ! A27 A(1,6,15) 108.6622 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5992 -DE/DX = 0.0 ! ! A29 A(5,6,15) 109.5098 -DE/DX = 0.0 ! ! A30 A(12,6,15) 106.0111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.78 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.7769 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 41.5554 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 164.3314 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -79.4225 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -138.6509 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -15.8749 -DE/DX = 0.0 ! ! D10 D(7,1,6,15) 100.3712 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -41.5495 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -164.3272 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 79.4288 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 138.6594 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 15.8817 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) -100.3622 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 39.3047 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 162.6451 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -82.4448 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 162.9231 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -73.7365 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 41.1736 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -81.1799 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) 42.1605 -DE/DX = 0.0 ! ! D25 D(16,3,4,13) 157.0706 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0222 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 122.9948 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) -121.6361 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -122.95 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 0.0227 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) 115.3917 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 121.6818 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -115.3455 -DE/DX = 0.0 ! ! D34 D(13,4,5,14) 0.0235 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -39.337 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -162.9537 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) 81.1475 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) -162.6773 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 73.706 -DE/DX = 0.0 ! ! D40 D(11,5,6,15) -42.1928 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 82.4117 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) -41.205 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -157.1037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|AMS1015|05-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.2630981726,-0.6657631468,-0.249163082|C,1.25 98365987,0.6718885725,-0.2491518556|C,0.086068105,1.4148233382,0.31771 46005|C,-1.2509391972,0.7673430841,-0.0883478949|C,-1.2471290041,-0.77 34117447,-0.0886746903|C,0.0929229255,-1.4143958817,0.3176372222|H,2.0 818679894,-1.2591735992,-0.6405761669|H,2.0757063577,1.2692856342,-0.6 405597644|H,0.0959620097,2.4747234102,0.00202013|H,-2.0477475221,1.136 9926342,0.5833154315|H,-2.0423625884,-1.1472859374,0.5825143897|H,0.10 80090968,-2.4742517658,0.0020049628|H,-1.5196647347,1.1217024773,-1.10 27590641|H,-1.5136822294,-1.1286775265,-1.1033430004|H,0.1792561708,-1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 17:30:55 2018.