Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9508. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.48832 -0.44055 0. H 0.5041 -1.50652 -0.295 H 0.57497 -0.42726 1.10778 C 1.6551 0.30163 -0.58352 H 2.46653 -0.29403 -0.98626 C 1.65208 1.63947 -0.58353 H 2.46081 2.23877 -0.9863 C 0.48202 2.37642 0.00003 H 0.49295 3.44242 -0.29509 H 0.5689 2.36365 1.10781 C -0.85098 0.19447 -0.41933 H -1.10679 -0.16203 -1.43638 H -1.65153 -0.18048 0.24476 C -0.85453 1.73537 -0.41896 H -1.65647 2.10632 0.24569 H -1.11249 2.09116 -1.43572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 estimate D2E/DX2 ! ! R2 R(1,3) 1.1112 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1062 estimate D2E/DX2 ! ! R10 R(8,10) 1.1112 estimate D2E/DX2 ! ! R11 R(8,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0381 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2082 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.6987 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7257 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5258 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4825 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0366 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5208 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4426 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4422 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5222 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0356 estimate D2E/DX2 ! ! A13 A(6,8,9) 111.2072 estimate D2E/DX2 ! ! A14 A(6,8,10) 108.7233 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.4885 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0375 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.6976 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.5245 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5458 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0396 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4679 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9694 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7558 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7134 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.4702 estimate D2E/DX2 ! ! A26 A(8,14,15) 109.0379 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.5465 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7131 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.755 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9691 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -14.5811 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 165.5137 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 101.807 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -78.0981 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -137.3513 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 42.7435 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -42.4175 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 72.5918 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -164.104 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -158.4143 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -43.405 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 79.8991 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 81.213 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -163.7777 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -40.4735 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.899 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0037 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0002 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.8951 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -165.5089 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 78.1057 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -42.7366 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 14.5892 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -101.7962 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 137.3615 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 40.4344 estimate D2E/DX2 ! ! D27 D(6,8,14,15) 163.7385 estimate D2E/DX2 ! ! D28 D(6,8,14,16) -81.2531 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 164.067 estimate D2E/DX2 ! ! D30 D(9,8,14,15) -72.6289 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 42.3794 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -79.9383 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 43.3658 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 158.3741 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 0.0268 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -122.9133 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 121.6002 estimate D2E/DX2 ! ! D38 D(12,11,14,8) -121.5446 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.5152 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0287 estimate D2E/DX2 ! ! D41 D(13,11,14,8) 122.9678 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0277 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.4589 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488323 -0.440552 0.000000 2 1 0 0.504099 -1.506522 -0.295002 3 1 0 0.574968 -0.427259 1.107782 4 6 0 1.655105 0.301631 -0.583518 5 1 0 2.466526 -0.294029 -0.986263 6 6 0 1.652085 1.639466 -0.583534 7 1 0 2.460812 2.238769 -0.986299 8 6 0 0.482017 2.376419 0.000033 9 1 0 0.492953 3.442419 -0.295088 10 1 0 0.568903 2.363649 1.107805 11 6 0 -0.850981 0.194473 -0.419325 12 1 0 -1.106791 -0.162030 -1.436376 13 1 0 -1.651529 -0.180482 0.244757 14 6 0 -0.854527 1.735375 -0.418961 15 1 0 -1.656474 2.106323 0.245687 16 1 0 -1.112486 2.091161 -1.435718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111245 1.771337 0.000000 4 C 1.500903 2.162747 2.135058 0.000000 5 H 2.215281 2.408132 2.825025 1.084167 0.000000 6 C 2.453840 3.361304 2.879598 1.337838 2.136330 7 H 3.470196 4.281801 3.879341 2.136329 2.532804 8 C 2.816978 3.894196 3.016017 2.453857 3.470209 9 H 3.894170 4.948954 4.116938 3.361300 4.281794 10 H 3.016168 4.117073 2.790915 2.879640 3.879349 11 C 1.540398 2.178321 2.179894 2.513744 3.400868 12 H 2.164518 2.388590 3.061274 2.927528 3.603973 13 H 2.169449 2.587751 2.400625 3.442717 4.299614 14 C 2.591029 3.517261 3.008552 2.894988 3.933155 15 H 3.338726 4.244181 3.484477 3.861483 4.927324 16 H 3.321663 4.105838 3.957187 3.404148 4.324404 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215272 0.000000 9 H 2.162736 2.408114 1.106152 0.000000 10 H 2.135030 2.824922 1.111248 1.771333 0.000000 11 C 2.894876 3.933011 2.591068 3.517207 3.008907 12 H 3.403546 4.323679 3.321341 4.105335 3.957254 13 H 3.861624 4.927436 3.339109 4.244484 3.485365 14 C 2.513839 3.400993 1.540404 2.178313 2.179884 15 H 3.442692 4.299695 2.169433 2.587977 2.400368 16 H 2.927985 3.604473 2.164531 2.388382 3.061181 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105655 1.767283 0.000000 14 C 1.540906 2.167698 2.178587 0.000000 15 H 2.178584 2.876962 2.286811 1.105657 0.000000 16 H 2.167687 2.253198 2.876617 1.107665 1.767279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408519 0.093357 0.328113 2 1 0 2.474557 0.126166 0.034763 3 1 0 1.395362 0.104604 1.439223 4 6 0 0.669640 1.299134 -0.174747 5 1 0 1.267593 2.134374 -0.521511 6 6 0 -0.668198 1.299843 -0.174842 7 1 0 -1.265211 2.135720 -0.521696 8 6 0 -1.408458 0.094899 0.327983 9 1 0 -2.474396 0.128817 0.034387 10 1 0 -1.395552 0.106315 1.439097 11 6 0 0.769811 -1.212605 -0.181142 12 1 0 1.125698 -1.399743 -1.213251 13 1 0 1.142475 -2.057445 0.427003 14 6 0 -0.771095 -1.211882 -0.180874 15 1 0 -1.144335 -2.056081 0.427810 16 1 0 -1.127500 -1.399202 -1.212769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174303 4.6014129 2.5921909 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 146.5309074090 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) = -0.175963918798E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871404 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859086 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156312 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156306 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 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 0.859089 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871625 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871631 Mulliken charges: 1 1 C -0.254887 2 H 0.128596 3 H 0.140914 4 C -0.156312 5 H 0.134608 6 C -0.156306 7 H 0.134607 8 C -0.254888 9 H 0.128597 10 H 0.140911 11 C -0.243536 12 H 0.128375 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014623 4 C -0.021704 6 C -0.021698 8 C 0.014620 11 C 0.007084 14 C 0.007075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309074090D+02 E-N=-2.511309079900D+02 KE=-2.116453096608D+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 0.000016856 -0.000211887 -0.000190090 2 1 -0.000002379 0.000219854 -0.000015033 3 1 -0.000015700 -0.000075307 -0.000233953 4 6 0.000011826 -0.000091823 0.000175460 5 1 -0.000055110 0.000036169 0.000072176 6 6 0.000010713 0.000092467 0.000175721 7 1 -0.000055139 -0.000036698 0.000072319 8 6 0.000016487 0.000212109 -0.000190402 9 1 -0.000001247 -0.000220051 -0.000015053 10 1 -0.000016057 0.000075180 -0.000233722 11 6 0.000001232 -0.000068617 0.000115608 12 1 -0.000008338 0.000016768 0.000080768 13 1 0.000052089 0.000013633 -0.000005060 14 6 0.000000798 0.000068330 0.000115931 15 1 0.000052301 -0.000013374 -0.000005219 16 1 -0.000008333 -0.000016752 0.000080549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233953 RMS 0.000105581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235349 RMS 0.000076868 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 0.05806 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 0.55100 RFO step: Lambda=-1.74079731D-05 EMin= 2.82120066D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573180 RMS(Int)= 0.00001676 Iteration 2 RMS(Cart)= 0.00002140 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 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R2 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91093 -0.00007 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00015 0.00015 2.52830 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R8 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R11 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R12 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85031 A2 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A3 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A4 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89722 A5 1.91159 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A6 1.94574 0.00007 0.00000 0.00220 0.00219 1.94792 A7 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A8 2.08603 0.00003 0.00000 0.00218 0.00216 2.08819 A9 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A10 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A11 2.08606 0.00003 0.00000 0.00218 0.00216 2.08822 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04148 A13 1.94093 0.00001 0.00000 -0.00060 -0.00059 1.94034 A14 1.89758 -0.00006 0.00000 -0.00040 -0.00040 1.89718 A15 1.94584 0.00007 0.00000 0.00220 0.00219 1.94803 A16 1.85070 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91458 0.00002 0.00000 -0.00032 -0.00031 1.91427 A18 1.91156 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A19 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89420 A20 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90244 A21 1.99784 0.00002 0.00000 0.00199 0.00197 1.99981 A22 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A25 1.99788 0.00002 0.00000 0.00199 0.00197 1.99985 A26 1.90307 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A27 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A28 1.91485 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89813 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -0.25449 -0.00001 0.00000 -0.00577 -0.00577 -0.26026 D2 2.88876 -0.00007 0.00000 -0.00792 -0.00793 2.88083 D3 1.77687 -0.00003 0.00000 -0.00684 -0.00684 1.77002 D4 -1.36307 -0.00009 0.00000 -0.00900 -0.00900 -1.37207 D5 -2.39723 -0.00010 0.00000 -0.00650 -0.00651 -2.40374 D6 0.74602 -0.00015 0.00000 -0.00866 -0.00866 0.73735 D7 -0.74032 0.00001 0.00000 0.00814 0.00814 -0.73218 D8 1.26697 0.00000 0.00000 0.00717 0.00718 1.27414 D9 -2.86416 0.00007 0.00000 0.00773 0.00773 -2.85642 D10 -2.76485 0.00002 0.00000 0.00917 0.00917 -2.75569 D11 -0.75756 0.00001 0.00000 0.00820 0.00820 -0.74936 D12 1.39450 0.00008 0.00000 0.00876 0.00876 1.40326 D13 1.41743 0.00008 0.00000 0.00868 0.00868 1.42611 D14 -2.85846 0.00008 0.00000 0.00771 0.00771 -2.85075 D15 -0.70640 0.00015 0.00000 0.00827 0.00827 -0.69812 D16 3.13983 0.00006 0.00000 0.00230 0.00230 -3.14105 D17 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13976 -0.00006 0.00000 -0.00230 -0.00230 3.14112 D20 -2.88867 0.00007 0.00000 0.00793 0.00793 -2.88075 D21 1.36320 0.00009 0.00000 0.00900 0.00900 1.37220 D22 -0.74589 0.00015 0.00000 0.00866 0.00867 -0.73723 D23 0.25463 0.00001 0.00000 0.00577 0.00577 0.26040 D24 -1.77668 0.00003 0.00000 0.00685 0.00685 -1.76983 D25 2.39741 0.00010 0.00000 0.00651 0.00651 2.40392 D26 0.70571 -0.00015 0.00000 -0.00828 -0.00828 0.69743 D27 2.85778 -0.00008 0.00000 -0.00771 -0.00772 2.85006 D28 -1.41813 -0.00008 0.00000 -0.00868 -0.00868 -1.42682 D29 2.86351 -0.00007 0.00000 -0.00774 -0.00774 2.85577 D30 -1.26761 0.00000 0.00000 -0.00718 -0.00718 -1.27480 D31 0.73966 -0.00001 0.00000 -0.00815 -0.00815 0.73151 D32 -1.39519 -0.00008 0.00000 -0.00877 -0.00877 -1.40395 D33 0.75688 -0.00001 0.00000 -0.00821 -0.00821 0.74867 D34 2.76415 -0.00002 0.00000 -0.00918 -0.00917 2.75498 D35 0.00047 0.00000 0.00000 0.00001 0.00001 0.00047 D36 -2.14524 -0.00002 0.00000 -0.00035 -0.00035 -2.14559 D37 2.12232 -0.00002 0.00000 0.00057 0.00057 2.12289 D38 -2.12135 0.00002 0.00000 -0.00056 -0.00056 -2.12191 D39 2.01612 0.00000 0.00000 -0.00091 -0.00091 2.01521 D40 0.00050 0.00000 0.00000 0.00001 0.00001 0.00051 D41 2.14619 0.00002 0.00000 0.00036 0.00036 2.14655 D42 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D43 -2.01514 0.00000 0.00000 0.00092 0.00092 -2.01422 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021741 0.001800 NO RMS Displacement 0.005729 0.001200 NO Predicted change in Energy=-8.776244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488123 -0.443322 -0.003422 2 1 0 0.503734 -1.506751 -0.306249 3 1 0 0.573898 -0.438764 1.104113 4 6 0 1.656550 0.301593 -0.579642 5 1 0 2.469711 -0.293099 -0.979949 6 6 0 1.653529 1.639510 -0.579659 7 1 0 2.464000 2.237852 -0.979986 8 6 0 0.481805 2.379188 -0.003390 9 1 0 0.492588 3.442644 -0.306340 10 1 0 0.567784 2.375152 1.104134 11 6 0 -0.851287 0.194405 -0.417752 12 1 0 -1.111170 -0.161482 -1.433849 13 1 0 -1.649815 -0.180259 0.248802 14 6 0 -0.854833 1.735441 -0.417385 15 1 0 -1.654753 2.106105 0.249739 16 1 0 -1.116867 2.090595 -1.433184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105816 0.000000 3 H 1.110861 1.770492 0.000000 4 C 1.500717 2.161906 2.134314 0.000000 5 H 2.214241 2.406634 2.821105 1.084036 0.000000 6 C 2.455282 3.360914 2.884426 1.337920 2.135734 7 H 3.470801 4.280025 3.883326 2.135731 2.530957 8 C 2.822517 3.897785 3.029174 2.455299 3.470814 9 H 3.897757 4.949408 4.130535 3.360908 4.280016 10 H 3.029327 4.130672 2.813922 2.884469 3.883334 11 C 1.540254 2.177717 2.179020 2.515342 3.403345 12 H 2.164091 2.385193 3.059018 2.933323 3.611932 13 H 2.168777 2.589486 2.396514 3.442463 4.300355 14 C 2.592663 3.517082 3.013867 2.896428 3.934977 15 H 3.339997 4.245105 3.489011 3.861200 4.927424 16 H 3.322792 4.103319 3.961593 3.408944 4.330238 6 7 8 9 10 6 C 0.000000 7 H 1.084038 0.000000 8 C 1.500715 2.214230 0.000000 9 H 2.161893 2.406614 1.105818 0.000000 10 H 2.134285 2.821000 1.110864 1.770489 0.000000 11 C 2.896317 3.934834 2.592702 3.517026 3.014226 12 H 3.408339 4.329507 3.322466 4.102809 3.961661 13 H 3.861345 4.927540 3.340385 4.245409 3.489909 14 C 2.515436 3.403468 1.540261 2.177709 2.179011 15 H 3.442433 4.300431 2.168762 2.589717 2.396257 16 H 2.933782 3.612434 2.164104 2.384986 3.058923 11 12 13 14 15 11 C 0.000000 12 H 1.107542 0.000000 13 H 1.105583 1.766864 0.000000 14 C 1.541040 2.167308 2.178464 0.000000 15 H 2.178462 2.876091 2.286369 1.105585 0.000000 16 H 2.167296 2.252084 2.875742 1.107540 1.766860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411285 0.093539 0.324152 2 1 0 2.474781 0.126513 0.022955 3 1 0 1.406861 0.104847 1.434946 4 6 0 0.669628 1.300023 -0.172330 5 1 0 1.266584 2.136569 -0.517247 6 6 0 -0.668292 1.300677 -0.172425 7 1 0 -1.264373 2.137812 -0.517433 8 6 0 -1.411231 0.094971 0.324021 9 1 0 -2.474627 0.128965 0.022575 10 1 0 -1.407061 0.106459 1.434818 11 6 0 0.769927 -1.213310 -0.179026 12 1 0 1.125193 -1.405428 -1.210300 13 1 0 1.142339 -2.055772 0.432431 14 6 0 -0.771113 -1.212648 -0.178755 15 1 0 -1.144029 -2.054494 0.433247 16 1 0 -1.126891 -1.404983 -1.209810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128071 4.6016606 2.5870854 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 146.5042880315 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000020 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) = -0.177222480690E-02 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043617 0.000105091 -0.000047244 2 1 -0.000004794 0.000015034 -0.000086254 3 1 0.000035631 -0.000047746 0.000007189 4 6 -0.000186662 0.000174871 -0.000031950 5 1 0.000098592 -0.000024677 0.000100940 6 6 -0.000185970 -0.000175806 -0.000031733 7 1 0.000098545 0.000025061 0.000100942 8 6 0.000044124 -0.000104701 -0.000047390 9 1 -0.000004751 -0.000015099 -0.000086271 10 1 0.000035362 0.000047951 0.000007255 11 6 0.000045816 0.000075816 0.000031720 12 1 -0.000019646 0.000005542 -0.000014191 13 1 -0.000013205 0.000024258 0.000039657 14 6 0.000046050 -0.000075663 0.000031921 15 1 -0.000012979 -0.000024362 0.000039638 16 1 -0.000019731 -0.000005571 -0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186662 RMS 0.000072246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200776 RMS 0.000042710 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=-8.78D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3258D-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 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28575 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 --- 0.36081 0.56119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.96564637D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81813 -0.81813 Iteration 1 RMS(Cart)= 0.00791623 RMS(Int)= 0.00003167 Iteration 2 RMS(Cart)= 0.00003839 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R2 2.09922 0.00001 -0.00059 0.00033 -0.00026 2.09897 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R11 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 A1 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85014 A2 1.94036 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A3 1.91429 -0.00001 -0.00026 -0.00063 -0.00088 1.91342 A4 1.89722 -0.00004 -0.00033 -0.00012 -0.00044 1.89678 A5 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91093 A6 1.94792 0.00005 0.00179 0.00102 0.00277 1.95070 A7 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04027 A8 2.08819 0.00001 0.00177 0.00073 0.00246 2.09065 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15225 A11 2.08822 0.00001 0.00177 0.00073 0.00246 2.09068 A12 2.04148 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93894 A14 1.89718 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A15 1.94803 0.00005 0.00179 0.00102 0.00278 1.95080 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91427 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A18 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A19 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A20 1.90244 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A21 1.99981 -0.00002 0.00161 0.00062 0.00220 2.00201 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89759 -0.00002 -0.00046 -0.00022 -0.00067 1.89692 A24 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99985 -0.00002 0.00161 0.00062 0.00220 2.00205 A26 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90172 A27 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89429 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89758 -0.00002 -0.00046 -0.00023 -0.00067 1.89690 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -0.26026 -0.00006 -0.00472 -0.00989 -0.01461 -0.27487 D2 2.88083 -0.00002 -0.00649 -0.00399 -0.01048 2.87035 D3 1.77002 -0.00007 -0.00560 -0.01028 -0.01588 1.75415 D4 -1.37207 -0.00004 -0.00736 -0.00438 -0.01175 -1.38382 D5 -2.40374 -0.00007 -0.00532 -0.00913 -0.01446 -2.41820 D6 0.73735 -0.00004 -0.00709 -0.00323 -0.01033 0.72702 D7 -0.73218 0.00001 0.00666 0.00436 0.01102 -0.72116 D8 1.27414 0.00003 0.00587 0.00461 0.01049 1.28463 D9 -2.85642 0.00004 0.00633 0.00401 0.01035 -2.84607 D10 -2.75569 0.00000 0.00750 0.00425 0.01174 -2.74394 D11 -0.74936 0.00002 0.00671 0.00450 0.01120 -0.73816 D12 1.40326 0.00003 0.00717 0.00390 0.01107 1.41433 D13 1.42611 0.00002 0.00710 0.00343 0.01053 1.43664 D14 -2.85075 0.00004 0.00631 0.00368 0.00999 -2.84075 D15 -0.69812 0.00004 0.00677 0.00308 0.00986 -0.68827 D16 -3.14105 -0.00004 0.00188 -0.00630 -0.00441 3.13772 D17 0.00006 0.00000 0.00000 0.00000 0.00000 0.00007 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14112 0.00004 -0.00188 0.00630 0.00441 -3.13765 D20 -2.88075 0.00002 0.00649 0.00399 0.01049 -2.87026 D21 1.37220 0.00004 0.00737 0.00439 0.01175 1.38396 D22 -0.73723 0.00004 0.00709 0.00324 0.01034 -0.72689 D23 0.26040 0.00006 0.00472 0.00989 0.01462 0.27502 D24 -1.76983 0.00007 0.00560 0.01029 0.01588 -1.75395 D25 2.40392 0.00007 0.00533 0.00914 0.01447 2.41839 D26 0.69743 -0.00005 -0.00677 -0.00310 -0.00988 0.68755 D27 2.85006 -0.00004 -0.00631 -0.00370 -0.01002 2.84004 D28 -1.42682 -0.00002 -0.00711 -0.00345 -0.01056 -1.43738 D29 2.85577 -0.00004 -0.00634 -0.00403 -0.01037 2.84539 D30 -1.27480 -0.00003 -0.00588 -0.00463 -0.01051 -1.28531 D31 0.73151 -0.00001 -0.00667 -0.00438 -0.01105 0.72046 D32 -1.40395 -0.00003 -0.00717 -0.00392 -0.01109 -1.41505 D33 0.74867 -0.00002 -0.00671 -0.00452 -0.01123 0.73744 D34 2.75498 0.00000 -0.00750 -0.00427 -0.01177 2.74321 D35 0.00047 0.00000 0.00000 0.00001 0.00002 0.00049 D36 -2.14559 0.00000 -0.00029 0.00031 0.00003 -2.14556 D37 2.12289 0.00000 0.00046 0.00065 0.00111 2.12400 D38 -2.12191 0.00000 -0.00045 -0.00062 -0.00107 -2.12298 D39 2.01521 0.00000 -0.00075 -0.00032 -0.00106 2.01415 D40 0.00051 0.00000 0.00000 0.00001 0.00002 0.00052 D41 2.14655 0.00000 0.00030 -0.00029 0.00001 2.14656 D42 0.00049 0.00000 0.00000 0.00001 0.00002 0.00050 D43 -2.01422 0.00000 0.00075 0.00035 0.00110 -2.01312 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029383 0.001800 NO RMS Displacement 0.007912 0.001200 NO Predicted change in Energy=-6.971124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487745 -0.446152 -0.008373 2 1 0 0.503006 -1.506393 -0.321783 3 1 0 0.573724 -0.452875 1.098998 4 6 0 1.657624 0.301748 -0.576565 5 1 0 2.475637 -0.291863 -0.968723 6 6 0 1.654604 1.639357 -0.576584 7 1 0 2.469933 2.236636 -0.968766 8 6 0 0.481416 2.382018 -0.008346 9 1 0 0.491860 3.442280 -0.321889 10 1 0 0.567554 2.389275 1.099014 11 6 0 -0.852146 0.194581 -0.415796 12 1 0 -1.118079 -0.160605 -1.430564 13 1 0 -1.647736 -0.179164 0.254843 14 6 0 -0.855693 1.735261 -0.415418 15 1 0 -1.652658 2.105007 0.255808 16 1 0 -1.123792 2.089699 -1.429877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105699 0.000000 3 H 1.110725 1.770176 0.000000 4 C 1.500271 2.160424 2.133496 0.000000 5 H 2.213095 2.405179 2.814012 1.084116 0.000000 6 C 2.456373 3.359590 2.890209 1.337612 2.134825 7 H 3.471134 4.277576 3.886480 2.134820 2.528506 8 C 2.828177 3.901083 3.044889 2.456392 3.471149 9 H 3.901053 4.948686 4.147030 3.359584 4.277568 10 H 3.045049 4.147176 2.842157 2.890257 3.886492 11 C 1.540079 2.176830 2.178740 2.517197 3.408298 12 H 2.163987 2.380853 3.057174 2.940683 3.625648 13 H 2.168144 2.592244 2.392154 3.442081 4.302559 14 C 2.594046 3.516128 3.020701 2.897877 3.938671 15 H 3.340588 4.245316 3.494354 3.860382 4.928212 16 H 3.323894 4.099540 3.967551 3.414848 4.340552 6 7 8 9 10 6 C 0.000000 7 H 1.084117 0.000000 8 C 1.500270 2.213084 0.000000 9 H 2.160411 2.405161 1.105701 0.000000 10 H 2.133468 2.813904 1.110728 1.770173 0.000000 11 C 2.897762 3.938524 2.594087 3.516067 3.021073 12 H 3.414223 4.339799 3.323556 4.099007 3.967621 13 H 3.860536 4.928337 3.340989 4.245627 3.495284 14 C 2.517293 3.408424 1.540085 2.176824 2.178731 15 H 3.442047 4.302634 2.168129 2.592487 2.391891 16 H 2.941157 3.626165 2.164000 2.380640 3.057071 11 12 13 14 15 11 C 0.000000 12 H 1.107534 0.000000 13 H 1.105625 1.766771 0.000000 14 C 1.540684 2.166490 2.177523 0.000000 15 H 2.177521 2.874478 2.284176 1.105626 0.000000 16 H 2.166478 2.250312 2.874115 1.107533 1.766767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414115 0.093777 0.319093 2 1 0 2.474423 0.126856 0.007287 3 1 0 1.420973 0.106178 1.429728 4 6 0 0.669484 1.300782 -0.170270 5 1 0 1.265377 2.141346 -0.507422 6 6 0 -0.668127 1.301446 -0.170368 7 1 0 -1.263128 2.142605 -0.507613 8 6 0 -1.414062 0.095232 0.318958 9 1 0 -2.474263 0.129340 0.006892 10 1 0 -1.421183 0.107830 1.429592 11 6 0 0.769740 -1.214410 -0.176153 12 1 0 1.124287 -1.413499 -1.206343 13 1 0 1.141236 -2.053710 0.440266 14 6 0 -0.770944 -1.213740 -0.175871 15 1 0 -1.142940 -2.052408 0.441110 16 1 0 -1.126025 -1.413061 -1.205831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100481 4.6013677 2.5814652 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 146.4775986843 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000003 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) = -0.177977908763E-02 A.U. after 9 cycles NFock= 8 Conv=0.99D-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 -0.000089907 0.000154596 -0.000017932 2 1 -0.000028917 -0.000153699 -0.000080670 3 1 0.000050137 -0.000002503 0.000103301 4 6 -0.000029331 0.000032969 0.000037235 5 1 0.000093647 -0.000069056 -0.000041283 6 6 -0.000029160 -0.000033223 0.000037477 7 1 0.000093456 0.000069662 -0.000041303 8 6 -0.000089237 -0.000155192 -0.000018098 9 1 -0.000029613 0.000153547 -0.000080768 10 1 0.000050177 0.000002814 0.000103191 11 6 0.000054506 -0.000017393 0.000005477 12 1 0.000003782 -0.000033225 -0.000047621 13 1 -0.000053745 -0.000024906 0.000041352 14 6 0.000054517 0.000017754 0.000005560 15 1 -0.000053764 0.000024587 0.000041557 16 1 0.000003453 0.000033266 -0.000047476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155192 RMS 0.000066777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169862 RMS 0.000042053 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 1.9507D-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 0.28576 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 --- 0.37237 0.56190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96936705D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06443 -0.00570 -0.05873 Iteration 1 RMS(Cart)= 0.00132676 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 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R2 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R3 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91023 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R7 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 2.91025 R12 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.85014 0.00001 -0.00003 0.00014 0.00011 1.85025 A2 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93877 A3 1.91342 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A4 1.89678 -0.00003 -0.00005 -0.00021 -0.00026 1.89652 A5 1.91093 0.00003 -0.00004 0.00042 0.00038 1.91131 A6 1.95070 0.00002 0.00031 0.00020 0.00050 1.95120 A7 2.04027 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A8 2.09065 -0.00002 0.00029 0.00008 0.00036 2.09101 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.15225 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A11 2.09068 -0.00002 0.00029 0.00008 0.00036 2.09104 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A13 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A14 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A15 1.95080 0.00002 0.00031 0.00021 0.00051 1.95131 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85023 A17 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A18 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91128 A19 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A20 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A21 2.00201 0.00000 0.00026 0.00011 0.00036 2.00238 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84891 A23 1.89692 0.00002 -0.00008 0.00005 -0.00002 1.89689 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A25 2.00205 0.00000 0.00026 0.00011 0.00036 2.00242 A26 1.90172 0.00001 -0.00008 0.00006 -0.00003 1.90169 A27 1.89429 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A29 1.89690 0.00002 -0.00008 0.00005 -0.00003 1.89688 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -0.27487 -0.00002 -0.00128 -0.00090 -0.00218 -0.27705 D2 2.87035 -0.00003 -0.00114 -0.00107 -0.00222 2.86814 D3 1.75415 -0.00002 -0.00142 -0.00089 -0.00231 1.75183 D4 -1.38382 -0.00003 -0.00129 -0.00106 -0.00235 -1.38617 D5 -2.41820 0.00001 -0.00131 -0.00038 -0.00169 -2.41989 D6 0.72702 0.00000 -0.00117 -0.00055 -0.00173 0.72530 D7 -0.72116 0.00001 0.00119 0.00072 0.00191 -0.71925 D8 1.28463 0.00000 0.00110 0.00060 0.00170 1.28633 D9 -2.84607 0.00000 0.00112 0.00079 0.00191 -2.84417 D10 -2.74394 0.00000 0.00129 0.00058 0.00187 -2.74207 D11 -0.73816 -0.00001 0.00120 0.00046 0.00166 -0.73649 D12 1.41433 -0.00001 0.00123 0.00065 0.00187 1.41620 D13 1.43664 0.00000 0.00119 0.00043 0.00162 1.43826 D14 -2.84075 0.00000 0.00110 0.00031 0.00141 -2.83935 D15 -0.68827 0.00000 0.00112 0.00050 0.00162 -0.68665 D16 3.13772 0.00001 -0.00015 0.00019 0.00004 3.13776 D17 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13765 -0.00001 0.00015 -0.00018 -0.00004 -3.13769 D20 -2.87026 0.00003 0.00114 0.00108 0.00222 -2.86804 D21 1.38396 0.00003 0.00129 0.00107 0.00235 1.38631 D22 -0.72689 0.00000 0.00117 0.00056 0.00173 -0.72516 D23 0.27502 0.00002 0.00128 0.00090 0.00219 0.27721 D24 -1.75395 0.00002 0.00143 0.00090 0.00232 -1.75163 D25 2.41839 -0.00001 0.00131 0.00038 0.00170 2.42009 D26 0.68755 0.00000 -0.00112 -0.00052 -0.00164 0.68591 D27 2.84004 0.00000 -0.00110 -0.00033 -0.00143 2.83860 D28 -1.43738 0.00000 -0.00119 -0.00045 -0.00165 -1.43903 D29 2.84539 0.00000 -0.00112 -0.00081 -0.00193 2.84346 D30 -1.28531 0.00000 -0.00110 -0.00062 -0.00172 -1.28703 D31 0.72046 -0.00001 -0.00119 -0.00074 -0.00194 0.71853 D32 -1.41505 0.00001 -0.00123 -0.00067 -0.00190 -1.41695 D33 0.73744 0.00001 -0.00121 -0.00048 -0.00169 0.73575 D34 2.74321 0.00000 -0.00130 -0.00060 -0.00190 2.74131 D35 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D36 -2.14556 0.00000 -0.00002 -0.00017 -0.00019 -2.14576 D37 2.12400 -0.00001 0.00010 -0.00023 -0.00012 2.12388 D38 -2.12298 0.00001 -0.00010 0.00026 0.00016 -2.12282 D39 2.01415 0.00001 -0.00012 0.00007 -0.00005 2.01409 D40 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D41 2.14656 0.00000 0.00002 0.00021 0.00023 2.14679 D42 0.00050 0.00000 0.00000 0.00002 0.00002 0.00052 D43 -2.01312 -0.00001 0.00012 -0.00003 0.00009 -2.01303 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005373 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.285515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487616 -0.446677 -0.009020 2 1 0 0.502515 -1.506547 -0.324612 3 1 0 0.573924 -0.455501 1.098464 4 6 0 1.657934 0.301726 -0.575831 5 1 0 2.476595 -0.291844 -0.967229 6 6 0 1.654913 1.639378 -0.575854 7 1 0 2.470892 2.236617 -0.967278 8 6 0 0.481286 2.382544 -0.008998 9 1 0 0.491368 3.442430 -0.324732 10 1 0 0.567750 2.391913 1.098473 11 6 0 -0.852304 0.194543 -0.415390 12 1 0 -1.118851 -0.160639 -1.430090 13 1 0 -1.647643 -0.179224 0.255733 14 6 0 -0.855853 1.735298 -0.415002 15 1 0 -1.652557 2.105056 0.256727 16 1 0 -1.124586 2.089741 -1.429382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105959 0.000000 3 H 1.110877 1.770577 0.000000 4 C 1.500341 2.160545 2.133479 0.000000 5 H 2.213182 2.405297 2.813188 1.084308 0.000000 6 C 2.456727 3.359760 2.891435 1.337656 2.134936 7 H 3.471557 4.277710 3.887580 2.134932 2.528467 8 C 2.829228 3.901934 3.047876 2.456746 3.471572 9 H 3.901902 4.948990 4.150442 3.359755 4.277702 10 H 3.048042 4.150593 2.847421 2.891484 3.887592 11 C 1.540028 2.176576 2.179091 2.517643 3.409204 12 H 2.163791 2.379574 3.057125 2.941780 3.627491 13 H 2.168170 2.592637 2.392046 3.442332 4.303216 14 C 2.594369 3.516091 3.022324 2.898296 3.939476 15 H 3.341003 4.245699 3.496025 3.860634 4.928802 16 H 3.324160 4.098934 3.969030 3.415840 4.342124 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213171 0.000000 9 H 2.160532 2.405279 1.105961 0.000000 10 H 2.133449 2.813076 1.110880 1.770574 0.000000 11 C 2.898178 3.939325 2.594411 3.516027 3.022710 12 H 3.415194 4.341346 3.323811 4.098381 3.969103 13 H 3.860794 4.928932 3.341419 4.246020 3.496988 14 C 2.517742 3.409334 1.540035 2.176569 2.179082 15 H 3.442297 4.303292 2.168155 2.592890 2.391774 16 H 2.942270 3.628026 2.163805 2.379354 3.057018 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105745 1.766909 0.000000 14 C 1.540760 2.166599 2.177662 0.000000 15 H 2.177660 2.874642 2.284285 1.105747 0.000000 16 H 2.166586 2.250388 2.874266 1.107616 1.766904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414641 0.093724 0.318318 2 1 0 2.474577 0.126529 0.004305 3 1 0 1.423601 0.106602 1.429084 4 6 0 0.669522 1.301013 -0.169816 5 1 0 1.265384 2.142119 -0.506289 6 6 0 -0.668134 1.301691 -0.169917 7 1 0 -1.263083 2.143406 -0.506486 8 6 0 -1.414587 0.095211 0.318178 9 1 0 -2.474412 0.129068 0.003897 10 1 0 -1.423820 0.108296 1.428943 11 6 0 0.769764 -1.214626 -0.175688 12 1 0 1.124303 -1.414486 -1.205821 13 1 0 1.141274 -2.053622 0.441354 14 6 0 -0.770995 -1.213943 -0.175396 15 1 0 -1.143011 -2.052288 0.442227 16 1 0 -1.126085 -1.414048 -1.205290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 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 146.4656758868 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023362727E-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 -0.000017632 0.000095167 -0.000000436 2 1 -0.000002330 -0.000051359 -0.000024163 3 1 0.000019048 0.000005021 0.000014307 4 6 -0.000050644 0.000060632 0.000013042 5 1 0.000024801 -0.000016942 -0.000001884 6 6 -0.000050356 -0.000060893 0.000013302 7 1 0.000024768 0.000017147 -0.000001875 8 6 -0.000017219 -0.000095452 -0.000000728 9 1 -0.000002555 0.000051360 -0.000024285 10 1 0.000019105 -0.000004864 0.000014321 11 6 0.000037780 0.000025074 0.000007935 12 1 -0.000002277 -0.000003563 -0.000015805 13 1 -0.000009054 0.000004267 0.000006854 14 6 0.000037984 -0.000024825 0.000008050 15 1 -0.000008935 -0.000004335 0.000007053 16 1 -0.000002486 0.000003565 -0.000015688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095452 RMS 0.000031005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067777 RMS 0.000016192 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= -4.55D-07 DEPred=-4.29D-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 --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27431 0.28297 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34540 0.35495 Eigenvalues --- 0.35967 0.58168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.33936931D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14561 -0.08963 -0.14306 0.08708 Iteration 1 RMS(Cart)= 0.00016737 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 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R2 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09931 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91025 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08960 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09315 A1 1.85025 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.93877 0.00000 -0.00005 0.00000 -0.00005 1.93871 A3 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A4 1.89652 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A5 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A6 1.95120 0.00001 0.00004 0.00004 0.00008 1.95128 A7 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A8 2.09101 0.00000 0.00000 -0.00001 0.00000 2.09101 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A10 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09104 0.00000 0.00000 0.00000 0.00000 2.09104 A12 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04003 A13 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93869 A14 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89631 A15 1.95131 0.00001 0.00004 0.00004 0.00008 1.95140 A16 1.85023 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A18 1.91128 0.00001 0.00011 0.00007 0.00018 1.91147 A19 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A20 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A21 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A22 1.84891 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89689 0.00001 0.00001 0.00000 0.00001 1.89690 A24 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00242 -0.00001 0.00000 0.00000 0.00001 2.00243 A26 1.90169 0.00001 0.00002 0.00002 0.00004 1.90173 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -0.27705 0.00000 -0.00063 0.00014 -0.00049 -0.27754 D2 2.86814 0.00000 -0.00022 -0.00004 -0.00026 2.86787 D3 1.75183 -0.00001 -0.00063 0.00011 -0.00052 1.75131 D4 -1.38617 0.00000 -0.00022 -0.00008 -0.00029 -1.38646 D5 -2.41989 0.00000 -0.00049 0.00014 -0.00035 -2.42024 D6 0.72530 0.00001 -0.00008 -0.00005 -0.00013 0.72517 D7 -0.71925 0.00000 0.00019 0.00001 0.00020 -0.71905 D8 1.28633 0.00001 0.00021 0.00003 0.00024 1.28657 D9 -2.84417 0.00000 0.00018 0.00001 0.00020 -2.84397 D10 -2.74207 -0.00001 0.00013 -0.00007 0.00007 -2.74200 D11 -0.73649 0.00000 0.00016 -0.00004 0.00011 -0.73638 D12 1.41620 -0.00001 0.00013 -0.00006 0.00007 1.41627 D13 1.43826 0.00000 0.00007 0.00003 0.00010 1.43836 D14 -2.83935 0.00000 0.00009 0.00005 0.00014 -2.83920 D15 -0.68665 -0.00001 0.00007 0.00003 0.00010 -0.68655 D16 3.13776 -0.00001 -0.00044 0.00020 -0.00024 3.13752 D17 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.13769 0.00001 0.00044 -0.00020 0.00025 -3.13744 D20 -2.86804 0.00000 0.00022 0.00005 0.00026 -2.86777 D21 1.38631 0.00000 0.00022 0.00008 0.00030 1.38661 D22 -0.72516 -0.00001 0.00008 0.00006 0.00013 -0.72503 D23 0.27721 0.00000 0.00063 -0.00014 0.00049 0.27770 D24 -1.75163 0.00001 0.00063 -0.00010 0.00053 -1.75110 D25 2.42009 0.00000 0.00049 -0.00013 0.00036 2.42045 D26 0.68591 0.00001 -0.00007 -0.00006 -0.00013 0.68578 D27 2.83860 0.00000 -0.00010 -0.00008 -0.00017 2.83843 D28 -1.43903 0.00000 -0.00007 -0.00006 -0.00013 -1.43916 D29 2.84346 0.00000 -0.00019 -0.00004 -0.00022 2.84323 D30 -1.28703 -0.00001 -0.00021 -0.00006 -0.00027 -1.28730 D31 0.71853 0.00000 -0.00019 -0.00003 -0.00023 0.71830 D32 -1.41695 0.00001 -0.00013 0.00004 -0.00010 -1.41704 D33 0.73575 0.00000 -0.00016 0.00002 -0.00014 0.73561 D34 2.74131 0.00001 -0.00014 0.00004 -0.00010 2.74121 D35 0.00051 0.00000 0.00000 0.00002 0.00002 0.00053 D36 -2.14576 0.00000 0.00000 0.00001 0.00001 -2.14575 D37 2.12388 0.00000 -0.00001 0.00001 0.00001 2.12389 D38 -2.12282 0.00000 0.00001 0.00002 0.00003 -2.12279 D39 2.01409 0.00000 0.00001 0.00001 0.00002 2.01412 D40 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 D41 2.14679 0.00000 0.00000 0.00003 0.00003 2.14682 D42 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D43 -2.01303 0.00000 -0.00001 0.00002 0.00002 -2.01301 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.692031D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0831 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5993 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6625 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.51 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7956 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8873 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8061 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3063 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3057 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8077 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8862 -DE/DX = 0.0 ! ! A13 A(6,8,9) 111.082 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.66 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8019 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0106 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5982 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5086 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5177 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9608 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7277 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9345 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6462 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7301 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.959 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.5183 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.683 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -15.8738 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.3321 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 100.3727 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -79.4214 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6495 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5564 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -41.21 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 73.7011 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -162.9587 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -157.109 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -42.1979 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 81.1423 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 82.4064 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -162.6825 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3422 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7805 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0039 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7764 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -164.3265 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 79.4298 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5486 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 15.8828 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -100.3608 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6607 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.2996 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 162.64 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -82.4501 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 162.9182 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -73.7414 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 41.1685 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -81.185 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 42.1554 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 157.0653 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0293 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.9428 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.6891 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -121.6288 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3991 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 123.002 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0299 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3381 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487616 -0.446677 -0.009020 2 1 0 0.502515 -1.506547 -0.324612 3 1 0 0.573924 -0.455501 1.098464 4 6 0 1.657934 0.301726 -0.575831 5 1 0 2.476595 -0.291844 -0.967229 6 6 0 1.654913 1.639378 -0.575854 7 1 0 2.470892 2.236617 -0.967278 8 6 0 0.481286 2.382544 -0.008998 9 1 0 0.491368 3.442430 -0.324732 10 1 0 0.567750 2.391913 1.098473 11 6 0 -0.852304 0.194543 -0.415390 12 1 0 -1.118851 -0.160639 -1.430090 13 1 0 -1.647643 -0.179224 0.255733 14 6 0 -0.855853 1.735298 -0.415002 15 1 0 -1.652557 2.105056 0.256727 16 1 0 -1.124586 2.089741 -1.429382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105959 0.000000 3 H 1.110877 1.770577 0.000000 4 C 1.500341 2.160545 2.133479 0.000000 5 H 2.213182 2.405297 2.813188 1.084308 0.000000 6 C 2.456727 3.359760 2.891435 1.337656 2.134936 7 H 3.471557 4.277710 3.887580 2.134932 2.528467 8 C 2.829228 3.901934 3.047876 2.456746 3.471572 9 H 3.901902 4.948990 4.150442 3.359755 4.277702 10 H 3.048042 4.150593 2.847421 2.891484 3.887592 11 C 1.540028 2.176576 2.179091 2.517643 3.409204 12 H 2.163791 2.379574 3.057125 2.941780 3.627491 13 H 2.168170 2.592637 2.392046 3.442332 4.303216 14 C 2.594369 3.516091 3.022324 2.898296 3.939476 15 H 3.341003 4.245699 3.496025 3.860634 4.928802 16 H 3.324160 4.098934 3.969030 3.415840 4.342124 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213171 0.000000 9 H 2.160532 2.405279 1.105961 0.000000 10 H 2.133449 2.813076 1.110880 1.770574 0.000000 11 C 2.898178 3.939325 2.594411 3.516027 3.022710 12 H 3.415194 4.341346 3.323811 4.098381 3.969103 13 H 3.860794 4.928932 3.341419 4.246020 3.496988 14 C 2.517742 3.409334 1.540035 2.176569 2.179082 15 H 3.442297 4.303292 2.168155 2.592890 2.391774 16 H 2.942270 3.628026 2.163805 2.379354 3.057018 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105745 1.766909 0.000000 14 C 1.540760 2.166599 2.177662 0.000000 15 H 2.177660 2.874642 2.284285 1.105747 0.000000 16 H 2.166586 2.250388 2.874266 1.107616 1.766904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414641 0.093724 0.318318 2 1 0 2.474577 0.126529 0.004305 3 1 0 1.423601 0.106602 1.429084 4 6 0 0.669522 1.301013 -0.169816 5 1 0 1.265384 2.142119 -0.506289 6 6 0 -0.668134 1.301691 -0.169917 7 1 0 -1.263083 2.143406 -0.506486 8 6 0 -1.414587 0.095211 0.318178 9 1 0 -2.474412 0.129068 0.003897 10 1 0 -1.423820 0.108296 1.428943 11 6 0 0.769764 -1.214626 -0.175688 12 1 0 1.124303 -1.414486 -1.205821 13 1 0 1.141274 -2.053622 0.441354 14 6 0 -0.770995 -1.213943 -0.175396 15 1 0 -1.143011 -2.052288 0.442227 16 1 0 -1.126085 -1.414048 -1.205290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 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 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156154 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 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 0.859154 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243390 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871822 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871829 Mulliken charges: 1 1 C -0.254794 2 H 0.128690 3 H 0.140849 4 C -0.156162 5 H 0.134428 6 C -0.156154 7 H 0.134427 8 C -0.254795 9 H 0.128691 10 H 0.140846 11 C -0.243390 12 H 0.128178 13 H 0.122203 14 C -0.243393 15 H 0.122204 16 H 0.128171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021733 6 C -0.021727 8 C 0.014742 11 C 0.006991 14 C 0.006982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656758868D+02 E-N=-2.509985848162D+02 KE=-2.116451042084D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C6H10|LB3714|21-Mar-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.4876162874,-0.4466772232,-0.0090200491|H,0.5025147 169,-1.5065473031,-0.3246123379|H,0.5739239295,-0.4555011304,1.0984640 422|C,1.6579337224,0.3017255052,-0.5758310555|H,2.4765954273,-0.291844 0146,-0.9672285898|C,1.6549134906,1.6393777297,-0.5758538454|H,2.47089 15959,2.2366166506,-0.9672780531|C,0.4812863886,2.3825435001,-0.008997 7251|H,0.4913678921,3.4424299262,-0.324731855|H,0.5677496094,2.3919133 648,1.0984731152|C,-0.8523043419,0.1945426419,-0.4153901629|H,-1.11885 07726,-0.1606394718,-1.430089655|H,-1.6476434563,-0.1792240249,0.25573 33571|C,-0.855853442,1.7352980345,-0.4150020568|H,-1.6525566868,2.1050 555537,0.2567267475|H,-1.1245860006,2.0897411013,-1.4293818765||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.209e-009|RMSF=3.101e -005|Dipole=-0.1779356,-0.0003612,0.0979046|PG=C01 [X(C6H10)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:38:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4876162874,-0.4466772232,-0.0090200491 H,0,0.5025147169,-1.5065473031,-0.3246123379 H,0,0.5739239295,-0.4555011304,1.0984640422 C,0,1.6579337224,0.3017255052,-0.5758310555 H,0,2.4765954273,-0.2918440146,-0.9672285898 C,0,1.6549134906,1.6393777297,-0.5758538454 H,0,2.4708915959,2.2366166506,-0.9672780531 C,0,0.4812863886,2.3825435001,-0.0089977251 H,0,0.4913678921,3.4424299262,-0.324731855 H,0,0.5677496094,2.3919133648,1.0984731152 C,0,-0.8523043419,0.1945426419,-0.4153901629 H,0,-1.1188507726,-0.1606394718,-1.430089655 H,0,-1.6476434563,-0.1792240249,0.2557333571 C,0,-0.855853442,1.7352980345,-0.4150020568 H,0,-1.6525566868,2.1050555537,0.2567267475 H,0,-1.1245860006,2.0897411013,-1.4293818765 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1109 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.106 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0112 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0831 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5993 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6625 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.51 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.7956 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8873 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8061 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3063 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3057 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8077 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8862 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 111.082 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.66 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.8019 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0106 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5982 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5086 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.5177 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.9608 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7277 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9345 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.684 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.7301 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.959 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.5183 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.646 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.683 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -15.8738 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 164.3321 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 100.3727 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -79.4214 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -138.6495 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 41.5564 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -41.21 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 73.7011 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -162.9587 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -157.109 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -42.1979 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 81.1423 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 82.4064 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -162.6825 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -39.3422 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.7805 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0039 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.7764 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -164.3265 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 79.4298 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -41.5486 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 15.8828 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -100.3608 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 138.6607 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 39.2996 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 162.64 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -82.4501 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 162.9182 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -73.7414 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 41.1685 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -81.185 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 42.1554 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 157.0653 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.0293 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -122.9428 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 121.6891 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -121.6288 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 115.3991 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0311 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 123.002 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0299 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -115.3381 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487616 -0.446677 -0.009020 2 1 0 0.502515 -1.506547 -0.324612 3 1 0 0.573924 -0.455501 1.098464 4 6 0 1.657934 0.301726 -0.575831 5 1 0 2.476595 -0.291844 -0.967229 6 6 0 1.654913 1.639378 -0.575854 7 1 0 2.470892 2.236617 -0.967278 8 6 0 0.481286 2.382544 -0.008998 9 1 0 0.491368 3.442430 -0.324732 10 1 0 0.567750 2.391913 1.098473 11 6 0 -0.852304 0.194543 -0.415390 12 1 0 -1.118851 -0.160639 -1.430090 13 1 0 -1.647643 -0.179224 0.255733 14 6 0 -0.855853 1.735298 -0.415002 15 1 0 -1.652557 2.105056 0.256727 16 1 0 -1.124586 2.089741 -1.429382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105959 0.000000 3 H 1.110877 1.770577 0.000000 4 C 1.500341 2.160545 2.133479 0.000000 5 H 2.213182 2.405297 2.813188 1.084308 0.000000 6 C 2.456727 3.359760 2.891435 1.337656 2.134936 7 H 3.471557 4.277710 3.887580 2.134932 2.528467 8 C 2.829228 3.901934 3.047876 2.456746 3.471572 9 H 3.901902 4.948990 4.150442 3.359755 4.277702 10 H 3.048042 4.150593 2.847421 2.891484 3.887592 11 C 1.540028 2.176576 2.179091 2.517643 3.409204 12 H 2.163791 2.379574 3.057125 2.941780 3.627491 13 H 2.168170 2.592637 2.392046 3.442332 4.303216 14 C 2.594369 3.516091 3.022324 2.898296 3.939476 15 H 3.341003 4.245699 3.496025 3.860634 4.928802 16 H 3.324160 4.098934 3.969030 3.415840 4.342124 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500341 2.213171 0.000000 9 H 2.160532 2.405279 1.105961 0.000000 10 H 2.133449 2.813076 1.110880 1.770574 0.000000 11 C 2.898178 3.939325 2.594411 3.516027 3.022710 12 H 3.415194 4.341346 3.323811 4.098381 3.969103 13 H 3.860794 4.928932 3.341419 4.246020 3.496988 14 C 2.517742 3.409334 1.540035 2.176569 2.179082 15 H 3.442297 4.303292 2.168155 2.592890 2.391774 16 H 2.942270 3.628026 2.163805 2.379354 3.057018 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105745 1.766909 0.000000 14 C 1.540760 2.166599 2.177662 0.000000 15 H 2.177660 2.874642 2.284285 1.105747 0.000000 16 H 2.166586 2.250388 2.874266 1.107616 1.766904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414641 0.093724 0.318318 2 1 0 2.474577 0.126529 0.004305 3 1 0 1.423601 0.106602 1.429084 4 6 0 0.669522 1.301013 -0.169816 5 1 0 1.265384 2.142119 -0.506289 6 6 0 -0.668134 1.301691 -0.169917 7 1 0 -1.263083 2.143406 -0.506486 8 6 0 -1.414587 0.095211 0.318178 9 1 0 -2.474412 0.129068 0.003897 10 1 0 -1.423820 0.108296 1.428943 11 6 0 0.769764 -1.214626 -0.175688 12 1 0 1.124303 -1.414486 -1.205821 13 1 0 1.141274 -2.053622 0.441354 14 6 0 -0.770995 -1.213943 -0.175396 15 1 0 -1.143011 -2.052288 0.442227 16 1 0 -1.126085 -1.414048 -1.205290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088530 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 146.4656758868 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: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 1 Attempt 2\Straight\lb3714_ex1_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023362670E-02 A.U. after 2 cycles NFock= 1 Conv=0.29D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156154 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 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 0.859154 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243390 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871822 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871829 Mulliken charges: 1 1 C -0.254794 2 H 0.128690 3 H 0.140849 4 C -0.156162 5 H 0.134428 6 C -0.156154 7 H 0.134427 8 C -0.254795 9 H 0.128691 10 H 0.140846 11 C -0.243390 12 H 0.128178 13 H 0.122203 14 C -0.243393 15 H 0.122204 16 H 0.128171 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021733 6 C -0.021727 8 C 0.014742 11 C 0.006991 14 C 0.006982 APT charges: 1 1 C -0.271746 2 H 0.129018 3 H 0.129669 4 C -0.143347 5 H 0.146465 6 C -0.143326 7 H 0.146462 8 C -0.271757 9 H 0.129019 10 H 0.129667 11 C -0.218682 12 H 0.116736 13 H 0.111874 14 C -0.218683 15 H 0.111869 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013058 4 C 0.003119 6 C 0.003136 8 C -0.013071 11 C 0.009928 14 C 0.009920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656758868D+02 E-N=-2.509985848148D+02 KE=-2.116451042103D+01 Exact polarizability: 57.668 -0.010 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.008 25.545 0.000 -2.189 20.649 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -43.2569 -2.4266 -0.8271 -0.0043 0.2577 0.6685 Low frequencies --- 3.2258 170.1315 366.9302 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6166971 2.1082884 5.5104654 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 -- -43.2560 170.1315 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 0.04 0.01 -0.03 2 1 0.01 0.00 0.18 0.00 0.00 0.41 -0.04 0.01 -0.31 3 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 0.33 -0.09 -0.04 4 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 0.04 0.00 0.08 0.03 -0.11 -0.23 -0.01 0.18 0.45 6 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.05 0.00 -0.08 -0.03 -0.11 -0.23 -0.01 -0.18 -0.45 8 6 -0.02 0.02 -0.06 0.08 0.00 0.13 0.04 -0.01 0.03 9 1 0.01 0.00 -0.18 0.00 0.00 0.41 -0.04 -0.01 0.31 10 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 0.33 0.09 0.04 11 6 0.00 0.05 -0.14 0.00 0.03 -0.06 -0.05 0.02 0.00 12 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 -0.07 0.00 0.00 13 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 -0.05 0.03 0.01 14 6 0.00 -0.05 0.14 0.00 0.03 -0.06 -0.05 -0.02 0.00 15 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 -0.05 -0.03 -0.01 16 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 -0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7569 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 0.06 0.03 0.15 0.03 0.06 -0.01 0.09 2 1 0.15 0.02 -0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 3 1 0.38 0.01 0.05 0.01 0.27 0.03 0.43 0.07 0.06 4 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 5 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 6 6 0.00 -0.16 -0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 7 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 8 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 9 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 10 1 -0.38 0.02 0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 11 6 0.02 0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 12 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 13 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 14 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 15 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 16 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 7 8 9 A A A Frequencies -- 746.6214 776.8240 910.6712 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3558 43.5991 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 -0.12 -0.04 0.06 2 1 0.11 0.05 0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 3 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 5 1 -0.04 0.02 0.06 -0.02 0.22 0.56 0.08 0.01 0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 -0.06 -0.05 7 1 0.04 0.02 0.06 0.02 0.22 0.56 -0.08 0.01 0.29 8 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 0.12 -0.04 0.06 9 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 10 1 0.19 -0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 11 6 0.02 0.04 -0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 12 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 13 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 14 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 15 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 0.27 0.09 0.13 16 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 -0.15 0.00 0.07 10 11 12 A A A Frequencies -- 913.0246 939.2884 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 -0.04 0.01 0.02 0.03 0.07 0.12 2 1 0.19 0.10 0.31 -0.07 0.06 -0.10 -0.04 0.29 -0.15 3 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 0.31 0.11 0.08 4 6 -0.06 -0.09 0.06 0.03 0.07 0.09 -0.01 0.02 -0.07 5 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 -0.01 0.14 0.21 6 6 -0.06 0.09 -0.06 0.03 -0.07 -0.09 0.01 0.02 -0.07 7 1 -0.04 0.12 0.04 0.02 0.20 0.60 0.01 0.14 0.21 8 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 -0.03 0.07 0.12 9 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 0.04 0.29 -0.15 10 1 -0.18 0.19 0.00 0.08 0.18 -0.01 -0.31 0.11 0.08 11 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 0.12 -0.12 -0.07 12 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 0.37 -0.03 0.04 13 1 -0.10 0.28 0.26 0.01 0.05 0.06 -0.01 -0.11 0.00 14 6 -0.05 -0.10 0.07 0.01 0.01 0.04 -0.12 -0.12 -0.07 15 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 0.01 -0.11 0.00 16 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 -0.37 -0.03 0.04 13 14 15 A A A Frequencies -- 989.4736 1048.8266 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 0.01 0.03 0.14 2 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 3 1 0.10 -0.03 -0.01 0.08 0.09 0.02 0.27 -0.23 0.09 4 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 5 1 0.30 -0.16 0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 6 6 0.05 0.08 0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 7 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 8 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 9 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 10 1 0.10 0.03 0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 11 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 12 1 0.14 -0.08 0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 13 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 14 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 15 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 16 1 0.14 0.08 -0.04 -0.10 0.00 0.03 0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7039 1143.1410 1157.8391 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 -0.01 0.02 -0.04 0.00 0.04 0.03 2 1 0.00 -0.31 0.01 -0.01 0.50 -0.01 -0.01 0.18 -0.01 3 1 -0.05 0.52 -0.01 -0.07 -0.41 -0.03 0.01 0.06 0.02 4 6 0.00 -0.04 0.05 0.02 -0.01 -0.02 0.01 -0.02 0.00 5 1 -0.25 0.07 -0.10 0.12 -0.05 0.04 0.08 -0.05 0.03 6 6 0.00 -0.04 0.05 0.02 0.01 0.02 0.01 0.02 0.00 7 1 0.25 0.07 -0.10 0.12 0.05 -0.04 0.08 0.05 -0.03 8 6 0.02 0.05 -0.02 -0.01 -0.02 0.04 0.00 -0.04 -0.03 9 1 0.00 -0.31 0.01 -0.02 -0.50 0.01 -0.01 -0.18 0.01 10 1 0.06 0.52 -0.01 -0.07 0.41 0.03 0.01 -0.06 -0.02 11 6 -0.02 -0.03 -0.03 -0.01 0.00 0.06 -0.01 -0.06 0.04 12 1 0.17 0.09 0.01 0.04 0.18 0.03 -0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 -0.08 -0.10 -0.07 0.38 0.11 0.01 14 6 0.02 -0.03 -0.03 -0.01 0.00 -0.06 -0.01 0.06 -0.04 15 1 0.00 0.00 0.00 -0.08 0.10 0.07 0.38 -0.11 -0.01 16 1 -0.17 0.09 0.01 0.04 -0.18 -0.03 -0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2744 1173.3467 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 2 1 0.00 -0.27 -0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 3 1 0.10 -0.05 0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 4 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.01 -0.03 0.04 5 1 -0.03 0.06 0.04 0.47 -0.32 0.06 0.29 -0.21 0.05 6 6 -0.01 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 -0.04 7 1 0.03 0.06 0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 8 6 -0.02 0.02 0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 9 1 0.00 -0.27 -0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 10 1 -0.10 -0.05 0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 11 6 -0.03 -0.02 -0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 12 1 -0.26 -0.24 -0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 13 1 0.42 0.29 0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 14 6 0.03 -0.02 -0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 15 1 -0.42 0.29 0.11 -0.16 0.11 0.05 -0.29 0.13 0.02 16 1 0.26 -0.24 -0.08 -0.01 -0.02 -0.02 0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6959 1258.4825 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 2 1 0.03 -0.20 0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 3 1 0.00 -0.30 -0.02 0.18 -0.11 0.00 0.40 0.07 -0.02 4 6 0.01 0.00 -0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 5 1 0.08 -0.04 0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 7 1 -0.08 -0.04 0.03 0.45 0.31 -0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 9 1 -0.03 -0.20 0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 10 1 0.00 -0.30 -0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 11 6 0.00 -0.01 0.02 0.19 0.08 0.03 -0.01 0.04 0.01 12 1 0.40 0.34 0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 13 1 0.22 0.15 0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 14 6 0.00 -0.01 0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 15 1 -0.22 0.15 0.11 -0.02 0.03 0.05 0.07 0.12 0.23 16 1 -0.39 0.34 0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 25 26 27 A A A Frequencies -- 1277.9467 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4140 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 -0.01 -0.01 2 1 0.06 -0.01 0.26 0.12 0.09 0.48 0.01 -0.01 0.02 3 1 0.28 -0.03 -0.02 0.49 0.02 -0.03 0.02 -0.01 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 0.01 0.02 0.04 0.01 -0.03 0.00 -0.01 -0.01 9 1 0.06 0.01 -0.26 -0.12 0.09 0.48 -0.01 -0.01 0.02 10 1 0.28 0.02 0.02 -0.49 0.02 -0.03 -0.02 -0.01 0.00 11 6 0.03 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 0.05 0.02 12 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 0.29 -0.36 0.19 13 1 -0.14 0.16 0.35 -0.02 0.00 0.01 0.26 -0.15 -0.39 14 6 0.03 0.05 0.01 0.04 -0.02 0.00 0.02 0.05 0.02 15 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 -0.26 -0.15 -0.39 16 1 -0.17 -0.35 0.15 0.02 0.01 -0.01 -0.29 -0.36 0.19 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 2 1 -0.05 0.41 -0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 3 1 -0.12 0.34 0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 4 6 0.02 0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 5 1 -0.19 0.13 -0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 6 6 0.02 -0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 7 1 -0.19 -0.13 0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 9 1 -0.05 -0.41 0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 10 1 -0.12 -0.34 -0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 11 6 0.04 0.08 0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 12 1 -0.22 -0.03 -0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 13 1 -0.16 0.02 0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 14 6 0.04 -0.08 -0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 15 1 -0.16 -0.02 -0.09 0.24 -0.12 -0.01 0.25 -0.23 -0.13 16 1 -0.22 0.03 0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4528 1786.2610 2655.9742 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 2 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 3 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 4 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 5 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 6 6 0.06 0.10 -0.04 -0.59 -0.06 0.02 0.00 0.00 0.00 7 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 8 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 9 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 10 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 11 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 13 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 14 6 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 15 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 16 1 -0.32 0.18 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1399 2675.5287 2688.3136 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1255 94.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.03 0.00 -0.04 0.02 0.00 -0.02 2 1 -0.37 -0.01 0.09 -0.39 -0.01 0.09 -0.23 -0.01 0.06 3 1 0.03 0.00 0.49 0.03 0.00 0.46 0.02 0.00 0.23 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 0.03 0.04 -0.01 0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 -0.02 0.02 -0.01 8 6 -0.03 0.00 -0.04 0.03 0.00 0.04 -0.02 0.00 -0.02 9 1 0.37 -0.01 0.09 -0.39 0.01 -0.09 0.23 -0.01 0.06 10 1 -0.03 0.00 0.49 0.03 0.00 -0.46 -0.02 0.00 0.23 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 0.09 -0.05 -0.24 -0.07 0.05 0.20 -0.15 0.10 0.39 13 1 -0.07 0.16 -0.10 0.09 -0.21 0.14 0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 0.07 0.16 -0.10 0.09 0.21 -0.14 -0.16 -0.35 0.23 16 1 -0.09 -0.05 -0.24 -0.07 -0.05 -0.20 0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9558 2741.0033 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6553 43.8251 35.2428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 2 1 0.11 0.01 -0.03 0.50 0.01 -0.16 0.12 0.00 -0.04 3 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 0.16 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 8 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 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 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 0.16 11 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 12 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 13 1 0.16 -0.38 0.29 -0.02 0.04 -0.03 -0.15 0.35 -0.27 14 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 15 1 0.16 0.38 -0.29 -0.02 -0.05 0.04 0.15 0.35 -0.27 16 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4813 2755.2095 2768.3260 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2210 73.0370 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 2 1 0.50 0.01 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 3 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 5 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 6 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 7 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 8 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 9 1 -0.49 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 10 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 13 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 16 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58142 392.26211 699.44786 X 0.00673 0.99998 0.00000 Y 0.99997 -0.00673 -0.00316 Z 0.00316 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.68 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631272D-49 -49.199784 -113.286689 Total V=0 0.110883D+14 13.044866 30.036915 Vib (Bot) 0.184075D-61 -61.735004 -142.150101 Vib (Bot) 1 0.118448D+01 0.073528 0.169304 Vib (Bot) 2 0.497205D+00 -0.303464 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509646 1.173503 Vib (V=0) 1 0.178569D+01 0.251805 0.579804 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017632 0.000095167 -0.000000435 2 1 -0.000002330 -0.000051359 -0.000024163 3 1 0.000019047 0.000005021 0.000014307 4 6 -0.000050643 0.000060632 0.000013043 5 1 0.000024801 -0.000016942 -0.000001884 6 6 -0.000050356 -0.000060893 0.000013301 7 1 0.000024768 0.000017147 -0.000001875 8 6 -0.000017219 -0.000095452 -0.000000728 9 1 -0.000002554 0.000051360 -0.000024285 10 1 0.000019105 -0.000004864 0.000014321 11 6 0.000037780 0.000025074 0.000007935 12 1 -0.000002277 -0.000003563 -0.000015805 13 1 -0.000009054 0.000004267 0.000006854 14 6 0.000037984 -0.000024825 0.000008050 15 1 -0.000008935 -0.000004335 0.000007053 16 1 -0.000002486 0.000003565 -0.000015688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095452 RMS 0.000031005 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067777 RMS 0.000016192 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: D40 D43 D39 D37 D38 1 0.24197 0.23750 0.23750 0.23504 0.23504 D42 D36 D41 D35 D34 1 0.23303 0.23057 0.23056 0.22811 -0.16991 Angle between quadratic step and forces= 75.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023928 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R2 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91009 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.04905 0.00003 0.00000 0.00012 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R10 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R11 2.91025 -0.00003 0.00000 -0.00013 -0.00013 2.91012 R12 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 A1 1.85025 0.00000 0.00000 0.00005 0.00005 1.85030 A2 1.93877 0.00000 0.00000 -0.00003 -0.00003 1.93873 A3 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91279 A4 1.89652 -0.00001 0.00000 -0.00014 -0.00014 1.89638 A5 1.91131 0.00001 0.00000 0.00021 0.00021 1.91152 A6 1.95120 0.00001 0.00000 0.00000 0.00000 1.95120 A7 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 A8 2.09101 0.00000 0.00000 -0.00006 -0.00006 2.09095 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15215 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09104 0.00000 0.00000 -0.00003 -0.00003 2.09101 A12 2.04005 0.00000 0.00000 -0.00001 -0.00001 2.04004 A13 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A14 1.89648 -0.00001 0.00000 -0.00018 -0.00018 1.89630 A15 1.95131 0.00001 0.00000 0.00011 0.00011 1.95142 A16 1.85023 0.00000 0.00000 0.00004 0.00004 1.85027 A17 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91275 A18 1.91128 0.00001 0.00000 0.00018 0.00018 1.91147 A19 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A20 1.90172 0.00001 0.00000 0.00008 0.00008 1.90180 A21 2.00238 -0.00001 0.00000 -0.00005 -0.00005 2.00233 A22 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A24 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A25 2.00242 -0.00001 0.00000 -0.00001 -0.00001 2.00241 A26 1.90169 0.00001 0.00000 0.00005 0.00005 1.90174 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A28 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00000 0.00000 1.89688 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84889 D1 -0.27705 0.00000 0.00000 -0.00027 -0.00027 -0.27732 D2 2.86814 0.00000 0.00000 -0.00003 -0.00003 2.86811 D3 1.75183 -0.00001 0.00000 -0.00031 -0.00031 1.75152 D4 -1.38617 0.00000 0.00000 -0.00007 -0.00007 -1.38623 D5 -2.41989 0.00000 0.00000 -0.00014 -0.00014 -2.42003 D6 0.72530 0.00001 0.00000 0.00010 0.00010 0.72540 D7 -0.71925 0.00000 0.00000 -0.00031 -0.00031 -0.71956 D8 1.28633 0.00001 0.00000 -0.00027 -0.00027 1.28606 D9 -2.84417 0.00000 0.00000 -0.00031 -0.00031 -2.84447 D10 -2.74207 -0.00001 0.00000 -0.00045 -0.00045 -2.74252 D11 -0.73649 0.00000 0.00000 -0.00040 -0.00040 -0.73689 D12 1.41620 -0.00001 0.00000 -0.00044 -0.00044 1.41576 D13 1.43826 0.00000 0.00000 -0.00041 -0.00041 1.43785 D14 -2.83935 0.00000 0.00000 -0.00037 -0.00037 -2.83971 D15 -0.68665 -0.00001 0.00000 -0.00041 -0.00041 -0.68706 D16 3.13776 -0.00001 0.00000 -0.00026 -0.00026 3.13751 D17 0.00007 0.00000 0.00000 0.00007 0.00007 0.00013 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -3.13769 0.00001 0.00000 0.00033 0.00033 -3.13736 D20 -2.86804 0.00000 0.00000 0.00013 0.00013 -2.86791 D21 1.38631 0.00000 0.00000 0.00021 0.00021 1.38653 D22 -0.72516 -0.00001 0.00000 0.00004 0.00004 -0.72512 D23 0.27721 0.00000 0.00000 0.00043 0.00043 0.27763 D24 -1.75163 0.00001 0.00000 0.00052 0.00052 -1.75111 D25 2.42009 0.00000 0.00000 0.00034 0.00034 2.42043 D26 0.68591 0.00001 0.00000 -0.00033 -0.00033 0.68558 D27 2.83860 0.00000 0.00000 -0.00037 -0.00037 2.83824 D28 -1.43903 0.00000 0.00000 -0.00034 -0.00034 -1.43936 D29 2.84346 0.00000 0.00000 -0.00039 -0.00039 2.84307 D30 -1.28703 -0.00001 0.00000 -0.00043 -0.00043 -1.28746 D31 0.71853 0.00000 0.00000 -0.00040 -0.00040 0.71813 D32 -1.41695 0.00001 0.00000 -0.00030 -0.00030 -1.41724 D33 0.73575 0.00000 0.00000 -0.00033 -0.00033 0.73542 D34 2.74131 0.00001 0.00000 -0.00031 -0.00031 2.74100 D35 0.00051 0.00000 0.00000 0.00051 0.00051 0.00102 D36 -2.14576 0.00000 0.00000 0.00049 0.00049 -2.14527 D37 2.12388 0.00000 0.00000 0.00052 0.00052 2.12440 D38 -2.12282 0.00000 0.00000 0.00052 0.00052 -2.12230 D39 2.01409 0.00000 0.00000 0.00050 0.00050 2.01460 D40 0.00054 0.00000 0.00000 0.00054 0.00054 0.00108 D41 2.14679 0.00000 0.00000 0.00054 0.00054 2.14733 D42 0.00052 0.00000 0.00000 0.00052 0.00052 0.00104 D43 -2.01303 0.00000 0.00000 0.00055 0.00055 -2.01248 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-4.922677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.106 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(8,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0112 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0831 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5993 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6625 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.51 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7956 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8873 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8061 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3063 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3057 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8077 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8862 -DE/DX = 0.0 ! ! A13 A(6,8,9) 111.082 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.66 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8019 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0106 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5982 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5086 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5177 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9608 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7277 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9345 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.684 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6462 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7301 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.959 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.5183 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.683 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -15.8738 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.3321 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 100.3727 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -79.4214 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6495 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5564 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -41.21 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 73.7011 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -162.9587 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -157.109 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -42.1979 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 81.1423 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 82.4064 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -162.6825 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3422 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.7805 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0039 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0002 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.7764 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -164.3265 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 79.4298 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -41.5486 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 15.8828 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -100.3608 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 138.6607 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 39.2996 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 162.64 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -82.4501 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 162.9182 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -73.7414 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 41.1685 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -81.185 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 42.1554 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 157.0653 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.0293 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.9428 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.6891 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -121.6288 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3991 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0311 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 123.002 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0299 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:39:01 2017.