Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5496. 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 04-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_fina l_structure_am1_qst2_cyclohexene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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; -------------------------------------------- Optfreq_final_structure_am1_qst2_cyclohexene -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.23521 -0.75956 -0.07743 H -2.02651 -1.1314 0.62624 H -1.52257 -1.11712 -1.10267 C -1.23557 0.75895 -0.07747 H -2.02712 1.13044 0.6261 H -1.52299 1.11632 -1.10276 C 0.08561 -1.40681 0.3015 H 0.17808 -1.43436 1.42289 H 0.09096 -2.47019 -0.05651 C 1.25028 -0.66866 -0.24614 H 2.09136 -1.26324 -0.62748 C 1.24995 0.6693 -0.24611 H 2.09073 1.26432 -0.62742 C 0.0849 1.40684 0.30156 H 0.17732 1.43435 1.42296 H 0.08973 2.47024 -0.05638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1223 estimate D2E/DX2 ! ! R2 R(1,3) 1.1232 estimate D2E/DX2 ! ! R3 R(1,4) 1.5185 estimate D2E/DX2 ! ! R4 R(1,7) 1.5189 estimate D2E/DX2 ! ! R5 R(4,5) 1.1223 estimate D2E/DX2 ! ! R6 R(4,6) 1.1232 estimate D2E/DX2 ! ! R7 R(4,14) 1.5189 estimate D2E/DX2 ! ! R8 R(7,8) 1.1255 estimate D2E/DX2 ! ! R9 R(7,9) 1.122 estimate D2E/DX2 ! ! R10 R(7,10) 1.4837 estimate D2E/DX2 ! ! R11 R(10,11) 1.0983 estimate D2E/DX2 ! ! R12 R(10,12) 1.338 estimate D2E/DX2 ! ! R13 R(12,13) 1.0983 estimate D2E/DX2 ! ! R14 R(12,14) 1.4837 estimate D2E/DX2 ! ! R15 R(14,15) 1.1255 estimate D2E/DX2 ! ! R16 R(14,16) 1.122 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.6457 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3391 estimate D2E/DX2 ! ! A3 A(2,1,7) 108.3918 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.5578 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.3333 estimate D2E/DX2 ! ! A6 A(4,1,7) 115.2357 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.3392 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.558 estimate D2E/DX2 ! ! A9 A(1,4,14) 115.2352 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.6459 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.3921 estimate D2E/DX2 ! ! A12 A(6,4,14) 108.3332 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.2946 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.1709 estimate D2E/DX2 ! ! A15 A(1,7,10) 112.2424 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1165 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3879 estimate D2E/DX2 ! ! A18 A(9,7,10) 110.4871 estimate D2E/DX2 ! ! A19 A(7,10,11) 117.3842 estimate D2E/DX2 ! ! A20 A(7,10,12) 119.8228 estimate D2E/DX2 ! ! A21 A(11,10,12) 122.7886 estimate D2E/DX2 ! ! A22 A(10,12,13) 122.7887 estimate D2E/DX2 ! ! A23 A(10,12,14) 119.8224 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.3844 estimate D2E/DX2 ! ! A25 A(4,14,12) 112.2412 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.2949 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.1711 estimate D2E/DX2 ! ! A28 A(12,14,15) 108.3883 estimate D2E/DX2 ! ! A29 A(12,14,16) 110.4872 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.1167 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0059 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -115.9863 estimate D2E/DX2 ! ! D3 D(2,1,4,14) 122.3434 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 115.9742 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -0.0062 estimate D2E/DX2 ! ! D6 D(3,1,4,14) -121.6765 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -122.3551 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 121.6645 estimate D2E/DX2 ! ! D9 D(7,1,4,14) -0.0058 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -40.6883 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 76.1744 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -160.9706 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -156.0412 estimate D2E/DX2 ! ! D14 D(3,1,7,9) -39.1785 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 83.6766 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 82.167 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -160.9703 estimate D2E/DX2 ! ! D18 D(4,1,7,10) -38.1153 estimate D2E/DX2 ! ! D19 D(1,4,14,12) 38.1237 estimate D2E/DX2 ! ! D20 D(1,4,14,15) -82.1586 estimate D2E/DX2 ! ! D21 D(1,4,14,16) 160.9782 estimate D2E/DX2 ! ! D22 D(5,4,14,12) 160.979 estimate D2E/DX2 ! ! D23 D(5,4,14,15) 40.6967 estimate D2E/DX2 ! ! D24 D(5,4,14,16) -76.1665 estimate D2E/DX2 ! ! D25 D(6,4,14,12) -83.6679 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 156.0498 estimate D2E/DX2 ! ! D27 D(6,4,14,16) 39.1866 estimate D2E/DX2 ! ! D28 D(1,7,10,11) -140.6848 estimate D2E/DX2 ! ! D29 D(1,7,10,12) 40.0619 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 98.5086 estimate D2E/DX2 ! ! D31 D(8,7,10,12) -80.7447 estimate D2E/DX2 ! ! D32 D(9,7,10,11) -18.5753 estimate D2E/DX2 ! ! D33 D(9,7,10,12) 162.1715 estimate D2E/DX2 ! ! D34 D(7,10,12,13) 179.2112 estimate D2E/DX2 ! ! D35 D(7,10,12,14) -0.0007 estimate D2E/DX2 ! ! D36 D(11,10,12,13) 0.0 estimate D2E/DX2 ! ! D37 D(11,10,12,14) -179.212 estimate D2E/DX2 ! ! D38 D(10,12,14,4) -40.0635 estimate D2E/DX2 ! ! D39 D(10,12,14,15) 80.743 estimate D2E/DX2 ! ! D40 D(10,12,14,16) -162.1725 estimate D2E/DX2 ! ! D41 D(13,12,14,4) 140.6825 estimate D2E/DX2 ! ! D42 D(13,12,14,15) -98.5109 estimate D2E/DX2 ! ! D43 D(13,12,14,16) 18.5735 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235205 -0.759561 -0.077432 2 1 0 -2.026506 -1.131395 0.626242 3 1 0 -1.522565 -1.117122 -1.102667 4 6 0 -1.235570 0.758946 -0.077472 5 1 0 -2.027121 1.130438 0.626100 6 1 0 -1.522990 1.116319 -1.102756 7 6 0 0.085614 -1.406810 0.301502 8 1 0 0.178078 -1.434356 1.422892 9 1 0 0.090958 -2.470188 -0.056514 10 6 0 1.250280 -0.668657 -0.246143 11 1 0 2.091357 -1.263235 -0.627484 12 6 0 1.249948 0.669298 -0.246108 13 1 0 2.090729 1.264316 -0.627417 14 6 0 0.084904 1.406837 0.301563 15 1 0 0.177316 1.434346 1.422957 16 1 0 0.089727 2.470242 -0.056377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122308 0.000000 3 H 1.123180 1.800913 0.000000 4 C 1.518507 2.166606 2.157086 0.000000 5 H 2.166607 2.261833 2.880059 1.122307 0.000000 6 H 2.157090 2.880136 2.233441 1.123180 1.800914 7 C 1.518909 2.154614 2.154495 2.565082 3.317626 8 H 2.168799 2.363605 3.061253 3.009994 3.475047 9 H 2.164576 2.596570 2.351315 3.491049 4.232816 10 C 2.492862 3.422354 2.936567 2.871576 3.839129 11 H 3.409144 4.306507 3.647956 3.931943 4.925749 12 C 2.871598 3.839094 3.407612 2.492845 3.422364 13 H 3.931971 4.925720 4.353505 3.409121 4.306497 14 C 2.565074 3.317543 3.305478 1.518908 2.154616 15 H 3.009919 3.474854 3.972199 2.168801 2.363659 16 H 3.491062 4.232753 4.069814 2.164576 2.596516 6 7 8 9 10 6 H 0.000000 7 C 3.305409 0.000000 8 H 3.972213 1.125533 0.000000 9 H 4.069703 1.122041 1.808087 0.000000 10 C 3.407485 1.483655 2.126403 2.150698 0.000000 11 H 4.353351 2.215092 2.809619 2.405065 1.098342 12 C 2.936470 2.442494 2.891336 3.351951 1.337955 13 H 3.647851 3.466741 3.891636 4.274522 2.141987 14 C 2.154492 2.813647 3.055886 3.893530 2.442490 15 H 3.061276 3.055853 2.868702 4.176323 2.891326 16 H 2.351355 3.893537 4.176353 4.940430 3.351952 11 12 13 14 15 11 H 0.000000 12 C 2.141985 0.000000 13 H 2.527551 1.098342 0.000000 14 C 3.466737 1.483656 2.215096 0.000000 15 H 3.891633 2.126409 2.809643 1.125532 0.000000 16 H 4.274522 2.150700 2.405068 1.122040 1.808088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759346 -1.200563 -0.169779 2 1 0 1.131039 -2.040437 0.475226 3 1 0 1.116864 -1.413587 -1.213011 4 6 0 -0.759161 -1.200662 -0.169836 5 1 0 -1.130794 -2.040650 0.475054 6 1 0 -1.116577 -1.413619 -1.213117 7 6 0 1.406820 0.089508 0.303063 8 1 0 1.434375 0.101165 1.428198 9 1 0 2.470202 0.120376 -0.053651 10 6 0 0.668872 1.290636 -0.159490 11 1 0 1.263597 2.156834 -0.479425 12 6 0 -0.669084 1.290533 -0.159471 13 1 0 -1.263954 2.156638 -0.479388 14 6 0 -1.406827 0.089280 0.303090 15 1 0 -1.434327 0.100895 1.428225 16 1 0 -2.470229 0.119989 -0.053572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6768501 4.6647870 2.6133156 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 145.2138974370 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(RAM1) = -0.109916846472E-01 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924556 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922200 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922199 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913164 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917461 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167290 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.875939 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167291 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875938 0.000000 0.000000 0.000000 14 C 0.000000 4.129434 0.000000 0.000000 15 H 0.000000 0.000000 0.913163 0.000000 16 H 0.000000 0.000000 0.000000 0.917461 Mulliken charges: 1 1 C -0.149957 2 H 0.075444 3 H 0.077800 4 C -0.149957 5 H 0.075445 6 H 0.077801 7 C -0.129434 8 H 0.086836 9 H 0.082539 10 C -0.167290 11 H 0.124061 12 C -0.167291 13 H 0.124062 14 C -0.129434 15 H 0.086837 16 H 0.082539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003287 4 C 0.003288 7 C 0.039941 10 C -0.043229 12 C -0.043229 14 C 0.039942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2131 Z= 0.1180 Tot= 0.2436 N-N= 1.452138974370D+02 E-N=-2.460015075330D+02 KE=-2.164044667134D+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 0.000033748 -0.000084108 0.000042409 2 1 0.000046127 0.000012823 -0.000025536 3 1 0.000013110 0.000017188 0.000078633 4 6 0.000034005 0.000084065 0.000041929 5 1 0.000045879 -0.000012801 -0.000025360 6 1 0.000013145 -0.000017206 0.000078724 7 6 0.000034077 -0.000141764 0.000001143 8 1 -0.000023236 -0.000030069 -0.000290172 9 1 0.000003576 0.000266457 0.000058335 10 6 -0.000031809 -0.000113349 0.000086070 11 1 -0.000075641 0.000038157 0.000049178 12 6 -0.000031762 0.000113861 0.000086108 13 1 -0.000076069 -0.000038565 0.000049380 14 6 0.000034452 0.000141327 0.000000862 15 1 -0.000023290 0.000030027 -0.000289907 16 1 0.000003686 -0.000266043 0.000058204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290172 RMS 0.000098243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290277 RMS 0.000072705 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 --- 0.00563 0.00938 0.01487 0.01541 0.01978 Eigenvalues --- 0.02983 0.03101 0.03815 0.04601 0.04944 Eigenvalues --- 0.05276 0.05920 0.05971 0.08090 0.08822 Eigenvalues --- 0.08823 0.09428 0.09443 0.10158 0.11901 Eigenvalues --- 0.12619 0.15998 0.15999 0.19778 0.20778 Eigenvalues --- 0.21935 0.28781 0.28994 0.30482 0.31009 Eigenvalues --- 0.31009 0.31243 0.31244 0.31331 0.31331 Eigenvalues --- 0.31358 0.31358 0.32219 0.33712 0.33866 Eigenvalues --- 0.33866 0.55158 RFO step: Lambda=-3.31690207D-06 EMin= 5.63155080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00172520 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12085 -0.00005 0.00000 -0.00017 -0.00017 2.12069 R2 2.12250 -0.00008 0.00000 -0.00026 -0.00026 2.12224 R3 2.86956 0.00002 0.00000 0.00005 0.00005 2.86962 R4 2.87032 -0.00012 0.00000 -0.00040 -0.00040 2.86993 R5 2.12085 -0.00005 0.00000 -0.00017 -0.00017 2.12069 R6 2.12250 -0.00008 0.00000 -0.00026 -0.00026 2.12224 R7 2.87032 -0.00012 0.00000 -0.00040 -0.00040 2.86992 R8 2.12695 -0.00029 0.00000 -0.00094 -0.00094 2.12601 R9 2.12035 -0.00027 0.00000 -0.00086 -0.00086 2.11949 R10 2.80370 -0.00016 0.00000 -0.00048 -0.00048 2.80323 R11 2.07557 -0.00010 0.00000 -0.00028 -0.00028 2.07528 R12 2.52837 0.00002 0.00000 0.00003 0.00003 2.52840 R13 2.07557 -0.00010 0.00000 -0.00028 -0.00028 2.07528 R14 2.80370 -0.00016 0.00000 -0.00048 -0.00048 2.80323 R15 2.12695 -0.00029 0.00000 -0.00094 -0.00094 2.12601 R16 2.12035 -0.00027 0.00000 -0.00086 -0.00086 2.11949 A1 1.86132 0.00000 0.00000 -0.00011 -0.00011 1.86121 A2 1.90833 0.00003 0.00000 0.00010 0.00010 1.90843 A3 1.89179 -0.00001 0.00000 -0.00016 -0.00016 1.89163 A4 1.89469 -0.00002 0.00000 -0.00024 -0.00024 1.89445 A5 1.89077 0.00001 0.00000 -0.00017 -0.00017 1.89061 A6 2.01124 -0.00001 0.00000 0.00053 0.00053 2.01177 A7 1.90833 0.00003 0.00000 0.00010 0.00010 1.90843 A8 1.89470 -0.00002 0.00000 -0.00024 -0.00024 1.89446 A9 2.01123 -0.00001 0.00000 0.00053 0.00053 2.01176 A10 1.86132 0.00000 0.00000 -0.00011 -0.00011 1.86121 A11 1.89180 -0.00001 0.00000 -0.00016 -0.00016 1.89164 A12 1.89077 0.00001 0.00000 -0.00017 -0.00017 1.89060 A13 1.90755 -0.00002 0.00000 -0.00020 -0.00020 1.90735 A14 1.90539 0.00000 0.00000 -0.00006 -0.00006 1.90533 A15 1.95900 0.00004 0.00000 0.00073 0.00073 1.95973 A16 1.86954 0.00000 0.00000 -0.00016 -0.00016 1.86937 A17 1.89172 -0.00002 0.00000 -0.00016 -0.00016 1.89156 A18 1.92836 -0.00001 0.00000 -0.00019 -0.00019 1.92818 A19 2.04874 -0.00002 0.00000 -0.00040 -0.00040 2.04834 A20 2.09130 0.00001 0.00000 0.00060 0.00060 2.09190 A21 2.14306 0.00001 0.00000 -0.00019 -0.00019 2.14288 A22 2.14307 0.00001 0.00000 -0.00019 -0.00019 2.14288 A23 2.09130 0.00001 0.00000 0.00060 0.00060 2.09189 A24 2.04874 -0.00002 0.00000 -0.00040 -0.00040 2.04834 A25 1.95898 0.00004 0.00000 0.00073 0.00073 1.95970 A26 1.90756 -0.00002 0.00000 -0.00020 -0.00020 1.90736 A27 1.90539 0.00000 0.00000 -0.00006 -0.00006 1.90533 A28 1.89173 -0.00002 0.00000 -0.00016 -0.00016 1.89157 A29 1.92837 -0.00001 0.00000 -0.00019 -0.00019 1.92818 A30 1.86954 0.00000 0.00000 -0.00016 -0.00016 1.86938 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 -2.02434 0.00000 0.00000 0.00020 0.00020 -2.02414 D3 2.13529 0.00001 0.00000 0.00024 0.00024 2.13554 D4 2.02413 0.00000 0.00000 -0.00021 -0.00021 2.02392 D5 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D6 -2.12366 0.00001 0.00000 0.00003 0.00003 -2.12362 D7 -2.13550 -0.00001 0.00000 -0.00024 -0.00024 -2.13574 D8 2.12345 -0.00001 0.00000 -0.00004 -0.00004 2.12341 D9 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D10 -0.71015 0.00001 0.00000 0.00236 0.00236 -0.70778 D11 1.32949 0.00000 0.00000 0.00202 0.00202 1.33152 D12 -2.80947 0.00002 0.00000 0.00223 0.00223 -2.80723 D13 -2.72343 0.00001 0.00000 0.00267 0.00266 -2.72077 D14 -0.68379 0.00001 0.00000 0.00232 0.00232 -0.68147 D15 1.46043 0.00003 0.00000 0.00253 0.00253 1.46297 D16 1.43408 0.00004 0.00000 0.00274 0.00274 1.43683 D17 -2.80946 0.00003 0.00000 0.00240 0.00240 -2.80706 D18 -0.66524 0.00005 0.00000 0.00261 0.00261 -0.66263 D19 0.66538 -0.00005 0.00000 -0.00261 -0.00261 0.66278 D20 -1.43394 -0.00004 0.00000 -0.00274 -0.00274 -1.43667 D21 2.80960 -0.00003 0.00000 -0.00240 -0.00240 2.80720 D22 2.80961 -0.00002 0.00000 -0.00223 -0.00223 2.80738 D23 0.71029 -0.00001 0.00000 -0.00236 -0.00236 0.70793 D24 -1.32936 0.00000 0.00000 -0.00202 -0.00202 -1.33138 D25 -1.46028 -0.00003 0.00000 -0.00253 -0.00253 -1.46281 D26 2.72358 -0.00001 0.00000 -0.00266 -0.00266 2.72092 D27 0.68394 -0.00001 0.00000 -0.00232 -0.00232 0.68161 D28 -2.45541 -0.00003 0.00000 -0.00184 -0.00184 -2.45726 D29 0.69921 -0.00005 0.00000 -0.00272 -0.00272 0.69650 D30 1.71930 -0.00002 0.00000 -0.00195 -0.00195 1.71735 D31 -1.40926 -0.00004 0.00000 -0.00282 -0.00282 -1.41208 D32 -0.32420 0.00000 0.00000 -0.00155 -0.00155 -0.32575 D33 2.83043 -0.00002 0.00000 -0.00242 -0.00242 2.82800 D34 3.12783 0.00002 0.00000 0.00092 0.00092 3.12875 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.12784 -0.00002 0.00000 -0.00092 -0.00092 -3.12876 D38 -0.69924 0.00005 0.00000 0.00272 0.00272 -0.69652 D39 1.40923 0.00004 0.00000 0.00282 0.00282 1.41205 D40 -2.83044 0.00002 0.00000 0.00242 0.00242 -2.82802 D41 2.45537 0.00003 0.00000 0.00184 0.00184 2.45722 D42 -1.71934 0.00002 0.00000 0.00195 0.00195 -1.71739 D43 0.32417 0.00000 0.00000 0.00155 0.00155 0.32572 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006345 0.001800 NO RMS Displacement 0.001725 0.001200 NO Predicted change in Energy=-1.659952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235191 -0.759575 -0.076866 2 1 0 -2.025790 -1.131486 0.627415 3 1 0 -1.523640 -1.116841 -1.101748 4 6 0 -1.235556 0.758960 -0.076907 5 1 0 -2.026406 1.130530 0.627270 6 1 0 -1.524062 1.116036 -1.101840 7 6 0 0.085536 -1.407461 0.300455 8 1 0 0.177703 -1.437714 1.421303 9 1 0 0.090878 -2.469596 -0.059811 10 6 0 1.250566 -0.668665 -0.244861 11 1 0 2.091949 -1.262990 -0.625491 12 6 0 1.250235 0.669307 -0.244825 13 1 0 2.091321 1.264072 -0.625422 14 6 0 0.084826 1.407488 0.300517 15 1 0 0.176938 1.437702 1.421369 16 1 0 0.089648 2.469651 -0.059672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122219 0.000000 3 H 1.123043 1.800659 0.000000 4 C 1.518536 2.166639 2.156832 0.000000 5 H 2.166639 2.262016 2.879749 1.122218 0.000000 6 H 2.156835 2.879828 2.232878 1.123043 1.800661 7 C 1.518699 2.154243 2.154085 2.565359 3.317907 8 H 2.168098 2.362079 3.059953 3.011197 3.476271 9 H 2.164006 2.596748 2.349946 3.490457 4.232715 10 C 2.493086 3.421926 2.937914 2.871781 3.838784 11 H 3.409440 4.306140 3.649748 3.932113 4.925363 12 C 2.871804 3.838749 3.408669 2.493068 3.421937 13 H 3.932142 4.925332 4.354719 3.409415 4.306129 14 C 2.565351 3.317823 3.305412 1.518699 2.154246 15 H 3.011120 3.476075 3.972880 2.168101 2.362133 16 H 3.490472 4.232653 4.068359 2.164007 2.596694 6 7 8 9 10 6 H 0.000000 7 C 3.305341 0.000000 8 H 3.972895 1.125037 0.000000 9 H 4.068245 1.121584 1.807212 0.000000 10 C 3.408539 1.483403 2.125694 2.149993 0.000000 11 H 4.354562 2.214484 2.807887 2.404199 1.098192 12 C 2.937816 2.442707 2.892376 3.351275 1.337972 13 H 3.649642 3.466627 3.892385 4.273401 2.141767 14 C 2.154082 2.814949 3.059405 3.893796 2.442703 15 H 3.059976 3.059372 2.875416 4.179507 2.892366 16 H 2.349989 3.893803 4.179538 4.939247 3.351276 11 12 13 14 15 11 H 0.000000 12 C 2.141766 0.000000 13 H 2.527062 1.098192 0.000000 14 C 3.466624 1.483403 2.214486 0.000000 15 H 3.892383 2.125700 2.807910 1.125037 0.000000 16 H 4.273403 2.149996 2.404202 1.121584 1.807214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759368 -1.200665 -0.169074 2 1 0 1.131143 -2.039710 0.476807 3 1 0 1.116593 -1.415072 -1.211977 4 6 0 -0.759167 -1.200774 -0.169133 5 1 0 -1.130872 -2.039939 0.476631 6 1 0 -1.116285 -1.415117 -1.212085 7 6 0 1.407471 0.089558 0.301812 8 1 0 1.437732 0.101254 1.426382 9 1 0 2.469608 0.120498 -0.057153 10 6 0 0.668871 1.290756 -0.158708 11 1 0 1.263339 2.157127 -0.478139 12 6 0 -0.669100 1.290645 -0.158688 13 1 0 -1.263723 2.156915 -0.478100 14 6 0 -1.407478 0.089313 0.301840 15 1 0 -1.437684 0.100963 1.426410 16 1 0 -2.469638 0.120081 -0.057074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779471 4.6642622 2.6123044 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 145.2163647582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000000 -0.000003 Ang= 0.01 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(RAM1) = -0.109937526248E-01 A.U. after 9 cycles NFock= 8 Conv=0.20D-08 -V/T= 0.9995 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 -0.000025656 0.000040062 -0.000002549 2 1 -0.000014267 0.000016117 0.000021431 3 1 -0.000026901 -0.000010457 -0.000023766 4 6 -0.000025601 -0.000040015 -0.000002632 5 1 -0.000014301 -0.000016101 0.000021411 6 1 -0.000026837 0.000010425 -0.000023739 7 6 0.000012808 0.000008762 0.000007944 8 1 0.000013871 -0.000039547 0.000064112 9 1 0.000000315 -0.000047234 -0.000056947 10 6 -0.000009616 0.000083486 -0.000042764 11 1 0.000049459 -0.000014047 0.000032582 12 6 -0.000009611 -0.000083518 -0.000042840 13 1 0.000049528 0.000014080 0.000032556 14 6 0.000012740 -0.000008763 0.000007990 15 1 0.000013812 0.000039555 0.000064113 16 1 0.000000256 0.000047194 -0.000056899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083518 RMS 0.000034658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075848 RMS 0.000024253 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= -2.07D-06 DEPred=-1.66D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0058D-02 Trust test= 1.25D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00456 0.00563 0.01486 0.01588 0.01978 Eigenvalues --- 0.02982 0.03084 0.03811 0.04597 0.04943 Eigenvalues --- 0.05276 0.05908 0.05969 0.08096 0.08829 Eigenvalues --- 0.08870 0.09429 0.09449 0.10161 0.11906 Eigenvalues --- 0.12604 0.15998 0.16020 0.19791 0.20788 Eigenvalues --- 0.21957 0.28785 0.28987 0.30466 0.31009 Eigenvalues --- 0.31164 0.31244 0.31255 0.31330 0.31331 Eigenvalues --- 0.31358 0.32227 0.33107 0.33833 0.33866 Eigenvalues --- 0.47469 0.55529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.94472487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32898 -0.32898 Iteration 1 RMS(Cart)= 0.00249279 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12069 0.00002 -0.00006 0.00005 -0.00001 2.12068 R2 2.12224 0.00003 -0.00008 0.00009 0.00000 2.12225 R3 2.86962 -0.00001 0.00002 -0.00002 0.00000 2.86961 R4 2.86993 0.00008 -0.00013 0.00026 0.00013 2.87005 R5 2.12069 0.00002 -0.00006 0.00005 -0.00001 2.12068 R6 2.12224 0.00003 -0.00008 0.00009 0.00000 2.12225 R7 2.86992 0.00008 -0.00013 0.00026 0.00013 2.87005 R8 2.12601 0.00007 -0.00031 0.00011 -0.00020 2.12582 R9 2.11949 0.00006 -0.00028 0.00011 -0.00018 2.11931 R10 2.80323 0.00005 -0.00016 0.00013 -0.00003 2.80319 R11 2.07528 0.00003 -0.00009 0.00008 -0.00001 2.07527 R12 2.52840 -0.00003 0.00001 -0.00006 -0.00005 2.52835 R13 2.07528 0.00003 -0.00009 0.00008 -0.00001 2.07527 R14 2.80323 0.00005 -0.00016 0.00013 -0.00003 2.80319 R15 2.12601 0.00007 -0.00031 0.00011 -0.00020 2.12582 R16 2.11949 0.00006 -0.00028 0.00011 -0.00017 2.11931 A1 1.86121 0.00000 -0.00004 -0.00010 -0.00014 1.86108 A2 1.90843 0.00000 0.00003 -0.00029 -0.00025 1.90818 A3 1.89163 0.00000 -0.00005 -0.00010 -0.00016 1.89148 A4 1.89445 -0.00001 -0.00008 -0.00019 -0.00027 1.89419 A5 1.89061 0.00001 -0.00006 0.00010 0.00005 1.89065 A6 2.01177 0.00000 0.00017 0.00054 0.00071 2.01248 A7 1.90843 0.00000 0.00003 -0.00029 -0.00025 1.90818 A8 1.89446 -0.00001 -0.00008 -0.00019 -0.00027 1.89419 A9 2.01176 0.00000 0.00017 0.00054 0.00071 2.01247 A10 1.86121 0.00000 -0.00004 -0.00010 -0.00014 1.86108 A11 1.89164 0.00000 -0.00005 -0.00010 -0.00016 1.89148 A12 1.89060 0.00001 -0.00006 0.00010 0.00005 1.89065 A13 1.90735 0.00000 -0.00006 0.00007 0.00000 1.90736 A14 1.90533 0.00000 -0.00002 -0.00020 -0.00021 1.90512 A15 1.95973 0.00000 0.00024 0.00054 0.00078 1.96051 A16 1.86937 0.00000 -0.00005 -0.00010 -0.00015 1.86922 A17 1.89156 -0.00001 -0.00005 0.00000 -0.00005 1.89151 A18 1.92818 0.00000 -0.00006 -0.00034 -0.00040 1.92777 A19 2.04834 0.00000 -0.00013 -0.00028 -0.00041 2.04792 A20 2.09190 0.00001 0.00020 0.00060 0.00080 2.09270 A21 2.14288 -0.00001 -0.00006 -0.00033 -0.00039 2.14249 A22 2.14288 -0.00001 -0.00006 -0.00033 -0.00039 2.14249 A23 2.09189 0.00001 0.00020 0.00060 0.00080 2.09269 A24 2.04834 0.00000 -0.00013 -0.00028 -0.00041 2.04793 A25 1.95970 0.00000 0.00024 0.00054 0.00078 1.96048 A26 1.90736 0.00000 -0.00006 0.00007 0.00000 1.90736 A27 1.90533 0.00000 -0.00002 -0.00020 -0.00022 1.90512 A28 1.89157 -0.00001 -0.00005 0.00000 -0.00005 1.89152 A29 1.92818 0.00000 -0.00006 -0.00034 -0.00040 1.92778 A30 1.86938 0.00000 -0.00005 -0.00010 -0.00015 1.86923 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D2 -2.02414 0.00001 0.00007 0.00038 0.00044 -2.02369 D3 2.13554 0.00000 0.00008 0.00002 0.00010 2.13564 D4 2.02392 -0.00001 -0.00007 -0.00038 -0.00045 2.02347 D5 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D6 -2.12362 -0.00001 0.00001 -0.00036 -0.00035 -2.12397 D7 -2.13574 0.00000 -0.00008 -0.00003 -0.00011 -2.13585 D8 2.12341 0.00001 -0.00001 0.00035 0.00034 2.12375 D9 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00011 D10 -0.70778 0.00002 0.00078 0.00288 0.00366 -0.70412 D11 1.33152 0.00002 0.00067 0.00269 0.00336 1.33487 D12 -2.80723 0.00002 0.00073 0.00248 0.00322 -2.80401 D13 -2.72077 0.00001 0.00088 0.00300 0.00388 -2.71689 D14 -0.68147 0.00001 0.00076 0.00281 0.00358 -0.67789 D15 1.46297 0.00001 0.00083 0.00260 0.00344 1.46640 D16 1.43683 0.00002 0.00090 0.00280 0.00370 1.44053 D17 -2.80706 0.00002 0.00079 0.00261 0.00340 -2.80366 D18 -0.66263 0.00002 0.00086 0.00241 0.00327 -0.65936 D19 0.66278 -0.00002 -0.00086 -0.00240 -0.00326 0.65952 D20 -1.43667 -0.00002 -0.00090 -0.00280 -0.00370 -1.44037 D21 2.80720 -0.00002 -0.00079 -0.00261 -0.00340 2.80381 D22 2.80738 -0.00002 -0.00073 -0.00248 -0.00321 2.80417 D23 0.70793 -0.00002 -0.00078 -0.00288 -0.00365 0.70428 D24 -1.33138 -0.00002 -0.00066 -0.00269 -0.00335 -1.33473 D25 -1.46281 -0.00001 -0.00083 -0.00260 -0.00343 -1.46624 D26 2.72092 -0.00001 -0.00088 -0.00300 -0.00387 2.71705 D27 0.68161 -0.00001 -0.00076 -0.00281 -0.00357 0.67804 D28 -2.45726 -0.00003 -0.00061 -0.00327 -0.00388 -2.46114 D29 0.69650 -0.00002 -0.00089 -0.00250 -0.00339 0.69310 D30 1.71735 -0.00003 -0.00064 -0.00370 -0.00434 1.71301 D31 -1.41208 -0.00002 -0.00093 -0.00293 -0.00385 -1.41593 D32 -0.32575 -0.00002 -0.00051 -0.00339 -0.00390 -0.32965 D33 2.82800 -0.00002 -0.00080 -0.00262 -0.00342 2.82459 D34 3.12875 -0.00001 0.00030 -0.00081 -0.00051 3.12823 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.12876 0.00001 -0.00030 0.00081 0.00051 -3.12825 D38 -0.69652 0.00002 0.00089 0.00250 0.00339 -0.69313 D39 1.41205 0.00002 0.00093 0.00293 0.00385 1.41590 D40 -2.82802 0.00002 0.00080 0.00262 0.00342 -2.82461 D41 2.45722 0.00003 0.00061 0.00327 0.00388 2.46109 D42 -1.71739 0.00003 0.00064 0.00370 0.00434 -1.71306 D43 0.32572 0.00002 0.00051 0.00339 0.00390 0.32962 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009152 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-9.860696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235441 -0.759574 -0.076229 2 1 0 -2.025133 -1.131214 0.629203 3 1 0 -1.525792 -1.116557 -1.100676 4 6 0 -1.235805 0.758959 -0.076273 5 1 0 -2.025751 1.130261 0.629052 6 1 0 -1.526210 1.115748 -1.100772 7 6 0 0.085462 -1.408464 0.299020 8 1 0 0.177524 -1.442520 1.419663 9 1 0 0.090739 -2.469339 -0.064654 10 6 0 1.251050 -0.668651 -0.243673 11 1 0 2.093604 -1.262614 -0.622255 12 6 0 1.250719 0.669293 -0.243636 13 1 0 2.092976 1.263697 -0.622184 14 6 0 0.084751 1.408491 0.299082 15 1 0 0.176754 1.442506 1.419731 16 1 0 0.089509 2.469395 -0.064513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122214 0.000000 3 H 1.123045 1.800566 0.000000 4 C 1.518534 2.166446 2.156630 0.000000 5 H 2.166446 2.261474 2.879254 1.122214 0.000000 6 H 2.156634 2.879336 2.232305 1.123045 1.800567 7 C 1.518767 2.154182 2.154181 2.565992 3.318322 8 H 2.168082 2.360813 3.059353 3.013608 3.478316 9 H 2.163835 2.597871 2.348730 3.490239 4.232951 10 C 2.493781 3.421879 2.940396 2.872376 3.838640 11 H 3.410826 4.306670 3.653798 3.933169 4.925516 12 C 2.872399 3.838603 3.410687 2.493762 3.421890 13 H 3.933199 4.925484 4.357757 3.410801 4.306659 14 C 2.565984 3.318236 3.305909 1.518766 2.154185 15 H 3.013527 3.478113 3.974910 2.168083 2.360868 16 H 3.490254 4.232888 4.067171 2.163836 2.597815 6 7 8 9 10 6 H 0.000000 7 C 3.305835 0.000000 8 H 3.974926 1.124934 0.000000 9 H 4.067053 1.121491 1.806955 0.000000 10 C 3.410553 1.483387 2.125563 2.149616 0.000000 11 H 4.357595 2.214194 2.805915 2.403865 1.098187 12 C 2.940295 2.443230 2.894488 3.350910 1.337944 13 H 3.653689 3.466868 3.893803 4.272628 2.141513 14 C 2.154178 2.816955 3.064730 3.894856 2.443226 15 H 3.059377 3.064695 2.885026 4.184892 2.894478 16 H 2.348774 3.894864 4.184926 4.938734 3.350911 11 12 13 14 15 11 H 0.000000 12 C 2.141512 0.000000 13 H 2.526311 1.098186 0.000000 14 C 3.466865 1.483387 2.214196 0.000000 15 H 3.893802 2.125570 2.805940 1.124933 0.000000 16 H 4.272630 2.149619 2.403869 1.121491 1.806956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759368 -1.201041 -0.168164 2 1 0 1.130873 -2.039059 0.479196 3 1 0 1.116309 -1.417707 -1.210699 4 6 0 -0.759166 -1.201150 -0.168225 5 1 0 -1.130602 -2.039291 0.479015 6 1 0 -1.115997 -1.417748 -1.210812 7 6 0 1.408474 0.089654 0.300260 8 1 0 1.442538 0.101615 1.424614 9 1 0 2.469352 0.120660 -0.062119 10 6 0 0.668856 1.291076 -0.157984 11 1 0 1.262962 2.158368 -0.475564 12 6 0 -0.669087 1.290964 -0.157962 13 1 0 -1.263350 2.158155 -0.475522 14 6 0 -1.408481 0.089406 0.300288 15 1 0 -1.442487 0.101319 1.424644 16 1 0 -2.469382 0.120239 -0.062037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6774397 4.6626528 2.6102707 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 145.2040350662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000000 0.000000 Ang= 0.01 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(RAM1) = -0.109952041635E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 0.9995 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 0.000064867 0.000055186 -0.000000929 2 1 -0.000021594 0.000001847 0.000031283 3 1 -0.000010332 -0.000023435 -0.000031417 4 6 0.000064710 -0.000055153 -0.000000773 5 1 -0.000021522 -0.000001843 0.000031139 6 1 -0.000010291 0.000023421 -0.000031490 7 6 -0.000028985 0.000148106 -0.000044311 8 1 0.000023957 -0.000025649 0.000131000 9 1 -0.000007258 -0.000128560 -0.000079173 10 6 -0.000086320 0.000124179 -0.000016909 11 1 0.000065652 -0.000032984 0.000010487 12 6 -0.000086337 -0.000124439 -0.000016986 13 1 0.000065865 0.000033189 0.000010381 14 6 -0.000029076 -0.000147888 -0.000044091 15 1 0.000023973 0.000025652 0.000130857 16 1 -0.000007309 0.000128372 -0.000079069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148106 RMS 0.000066125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147251 RMS 0.000035071 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= -1.45D-06 DEPred=-9.86D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 5.0454D-01 6.0104D-02 Trust test= 1.47D+00 RLast= 2.00D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00211 0.00563 0.01485 0.01574 0.01977 Eigenvalues --- 0.02980 0.03090 0.03806 0.04687 0.04943 Eigenvalues --- 0.05285 0.05899 0.05967 0.08104 0.08835 Eigenvalues --- 0.08921 0.09434 0.09456 0.10169 0.11913 Eigenvalues --- 0.12707 0.15998 0.16021 0.19809 0.20800 Eigenvalues --- 0.22043 0.28791 0.29208 0.31009 0.31122 Eigenvalues --- 0.31194 0.31244 0.31329 0.31331 0.31358 Eigenvalues --- 0.31538 0.32237 0.33626 0.33866 0.36300 Eigenvalues --- 0.52287 0.59661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.04934374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98505 -1.08361 0.09856 Iteration 1 RMS(Cart)= 0.00314265 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12068 0.00003 0.00001 0.00009 0.00010 2.12078 R2 2.12225 0.00004 0.00003 0.00005 0.00008 2.12232 R3 2.86961 -0.00004 -0.00001 -0.00018 -0.00019 2.86942 R4 2.87005 -0.00003 0.00017 -0.00054 -0.00037 2.86968 R5 2.12068 0.00003 0.00001 0.00009 0.00010 2.12077 R6 2.12225 0.00004 0.00003 0.00005 0.00008 2.12232 R7 2.87005 -0.00003 0.00016 -0.00054 -0.00037 2.86968 R8 2.12582 0.00013 -0.00010 0.00026 0.00016 2.12597 R9 2.11931 0.00015 -0.00009 0.00037 0.00028 2.11959 R10 2.80319 -0.00001 0.00002 -0.00038 -0.00036 2.80284 R11 2.07527 0.00006 0.00002 0.00016 0.00018 2.07545 R12 2.52835 -0.00008 -0.00006 -0.00022 -0.00027 2.52808 R13 2.07527 0.00006 0.00002 0.00016 0.00018 2.07545 R14 2.80319 -0.00001 0.00002 -0.00037 -0.00036 2.80284 R15 2.12582 0.00013 -0.00010 0.00026 0.00016 2.12597 R16 2.11931 0.00015 -0.00009 0.00037 0.00028 2.11959 A1 1.86108 0.00000 -0.00012 0.00002 -0.00010 1.86097 A2 1.90818 -0.00001 -0.00026 -0.00006 -0.00032 1.90786 A3 1.89148 0.00000 -0.00014 -0.00015 -0.00029 1.89119 A4 1.89419 0.00000 -0.00024 0.00010 -0.00014 1.89405 A5 1.89065 -0.00001 0.00006 -0.00023 -0.00016 1.89049 A6 2.01248 0.00001 0.00065 0.00030 0.00094 2.01342 A7 1.90818 -0.00001 -0.00026 -0.00006 -0.00032 1.90786 A8 1.89419 0.00000 -0.00024 0.00010 -0.00014 1.89405 A9 2.01247 0.00001 0.00065 0.00030 0.00094 2.01341 A10 1.86108 0.00000 -0.00012 0.00002 -0.00010 1.86097 A11 1.89148 0.00000 -0.00014 -0.00015 -0.00029 1.89119 A12 1.89065 -0.00001 0.00006 -0.00023 -0.00016 1.89049 A13 1.90736 0.00002 0.00002 0.00024 0.00027 1.90762 A14 1.90512 0.00000 -0.00021 -0.00026 -0.00046 1.90465 A15 1.96051 -0.00002 0.00070 0.00008 0.00077 1.96128 A16 1.86922 0.00000 -0.00013 0.00008 -0.00005 1.86917 A17 1.89151 0.00000 -0.00004 0.00003 -0.00001 1.89150 A18 1.92777 0.00001 -0.00038 -0.00016 -0.00054 1.92723 A19 2.04792 0.00000 -0.00037 -0.00020 -0.00057 2.04736 A20 2.09270 0.00001 0.00073 0.00031 0.00103 2.09373 A21 2.14249 -0.00001 -0.00036 -0.00011 -0.00047 2.14202 A22 2.14249 -0.00001 -0.00036 -0.00011 -0.00047 2.14202 A23 2.09269 0.00001 0.00073 0.00031 0.00103 2.09372 A24 2.04793 0.00000 -0.00037 -0.00020 -0.00057 2.04736 A25 1.96048 -0.00002 0.00070 0.00008 0.00077 1.96125 A26 1.90736 0.00002 0.00002 0.00025 0.00027 1.90763 A27 1.90512 0.00000 -0.00021 -0.00026 -0.00046 1.90466 A28 1.89152 0.00000 -0.00004 0.00003 -0.00001 1.89151 A29 1.92778 0.00001 -0.00038 -0.00016 -0.00054 1.92724 A30 1.86923 0.00000 -0.00013 0.00008 -0.00005 1.86917 D1 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00012 D2 -2.02369 0.00000 0.00042 -0.00005 0.00037 -2.02333 D3 2.13564 0.00000 0.00008 -0.00004 0.00004 2.13568 D4 2.02347 0.00000 -0.00042 0.00004 -0.00038 2.02309 D5 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00012 D6 -2.12397 0.00000 -0.00035 0.00001 -0.00033 -2.12430 D7 -2.13585 0.00000 -0.00008 0.00003 -0.00005 -2.13591 D8 2.12375 0.00000 0.00034 -0.00002 0.00032 2.12407 D9 -0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00011 D10 -0.70412 0.00001 0.00337 0.00125 0.00462 -0.69950 D11 1.33487 0.00001 0.00311 0.00133 0.00444 1.33932 D12 -2.80401 0.00001 0.00295 0.00099 0.00395 -2.80007 D13 -2.71689 0.00000 0.00355 0.00142 0.00498 -2.71192 D14 -0.67789 0.00001 0.00329 0.00151 0.00480 -0.67309 D15 1.46640 0.00000 0.00314 0.00117 0.00431 1.47071 D16 1.44053 0.00000 0.00338 0.00126 0.00464 1.44517 D17 -2.80366 0.00001 0.00312 0.00135 0.00446 -2.79919 D18 -0.65936 0.00000 0.00296 0.00101 0.00397 -0.65539 D19 0.65952 0.00000 -0.00295 -0.00100 -0.00396 0.65556 D20 -1.44037 0.00000 -0.00337 -0.00126 -0.00463 -1.44500 D21 2.80381 -0.00001 -0.00311 -0.00134 -0.00445 2.79935 D22 2.80417 -0.00001 -0.00295 -0.00099 -0.00394 2.80023 D23 0.70428 -0.00001 -0.00337 -0.00124 -0.00461 0.69967 D24 -1.33473 -0.00001 -0.00310 -0.00133 -0.00443 -1.33916 D25 -1.46624 0.00000 -0.00313 -0.00116 -0.00430 -1.47054 D26 2.71705 0.00000 -0.00355 -0.00142 -0.00497 2.71208 D27 0.67804 -0.00001 -0.00329 -0.00150 -0.00479 0.67325 D28 -2.46114 -0.00001 -0.00364 -0.00145 -0.00508 -2.46622 D29 0.69310 0.00000 -0.00308 -0.00105 -0.00413 0.68898 D30 1.71301 -0.00002 -0.00408 -0.00182 -0.00590 1.70711 D31 -1.41593 -0.00001 -0.00352 -0.00142 -0.00494 -1.42088 D32 -0.32965 -0.00003 -0.00369 -0.00184 -0.00553 -0.33518 D33 2.82459 -0.00001 -0.00313 -0.00144 -0.00457 2.82002 D34 3.12823 -0.00001 -0.00059 -0.00042 -0.00101 3.12722 D35 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.12825 0.00001 0.00059 0.00042 0.00101 -3.12724 D38 -0.69313 0.00000 0.00307 0.00105 0.00412 -0.68901 D39 1.41590 0.00001 0.00352 0.00142 0.00494 1.42085 D40 -2.82461 0.00001 0.00313 0.00144 0.00457 -2.82004 D41 2.46109 0.00001 0.00364 0.00144 0.00508 2.46618 D42 -1.71306 0.00002 0.00408 0.00182 0.00590 -1.70716 D43 0.32962 0.00003 0.00369 0.00184 0.00553 0.33515 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.012081 0.001800 NO RMS Displacement 0.003142 0.001200 NO Predicted change in Energy=-7.944423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235543 -0.759525 -0.075419 2 1 0 -2.024129 -1.130844 0.631501 3 1 0 -1.528085 -1.116374 -1.099332 4 6 0 -1.235906 0.758910 -0.075467 5 1 0 -2.024751 1.129896 0.631339 6 1 0 -1.528494 1.115560 -1.099436 7 6 0 0.085268 -1.409621 0.297254 8 1 0 0.177394 -1.448596 1.417815 9 1 0 0.090316 -2.469058 -0.071047 10 6 0 1.251311 -0.668578 -0.242255 11 1 0 2.095480 -1.262155 -0.618114 12 6 0 1.250980 0.669222 -0.242217 13 1 0 2.094853 1.263241 -0.618040 14 6 0 0.084556 1.409647 0.297318 15 1 0 0.176618 1.448579 1.417885 16 1 0 0.089086 2.469115 -0.070900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122266 0.000000 3 H 1.123085 1.800570 0.000000 4 C 1.518434 2.166164 2.156469 0.000000 5 H 2.166164 2.260740 2.878824 1.122266 0.000000 6 H 2.156472 2.878911 2.231934 1.123085 1.800572 7 C 1.518569 2.153832 2.153916 2.566504 3.318574 8 H 2.168169 2.359228 3.058604 3.016685 3.480892 9 H 2.163430 2.599090 2.346561 3.489794 4.233122 10 C 2.494103 3.421352 2.942812 2.872593 3.838002 11 H 3.412165 4.306966 3.658284 3.934120 4.925377 12 C 2.872618 3.837962 3.412652 2.494083 3.421364 13 H 3.934152 4.925343 4.361179 3.412139 4.306955 14 C 2.566496 3.318482 3.306361 1.518568 2.153835 15 H 3.016600 3.480676 3.977609 2.168171 2.359287 16 H 3.489811 4.233055 4.065544 2.163430 2.599030 6 7 8 9 10 6 H 0.000000 7 C 3.306283 0.000000 8 H 3.977625 1.125016 0.000000 9 H 4.065417 1.121641 1.807106 0.000000 10 C 3.412510 1.483197 2.125455 2.149174 0.000000 11 H 4.361007 2.213729 2.803358 2.403451 1.098283 12 C 2.942705 2.443665 2.897144 3.350409 1.337800 13 H 3.658168 3.467043 3.895563 4.271700 2.141191 14 C 2.153913 2.819268 3.071431 3.896162 2.443661 15 H 3.058629 3.071394 2.897175 4.191926 2.897134 16 H 2.346607 3.896171 4.191961 4.938173 3.350410 11 12 13 14 15 11 H 0.000000 12 C 2.141191 0.000000 13 H 2.525396 1.098282 0.000000 14 C 3.467039 1.483197 2.213732 0.000000 15 H 3.895562 2.125462 2.803385 1.125016 0.000000 16 H 4.271702 2.149177 2.403455 1.121641 1.807108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759324 -1.201241 -0.167046 2 1 0 1.130512 -2.038034 0.482166 3 1 0 1.116132 -1.420488 -1.209130 4 6 0 -0.759110 -1.201355 -0.167111 5 1 0 -1.130228 -2.038279 0.481974 6 1 0 -1.115802 -1.420530 -1.209250 7 6 0 1.409630 0.089710 0.298355 8 1 0 1.448614 0.102131 1.422627 9 1 0 2.469070 0.120695 -0.068667 10 6 0 0.668778 1.291199 -0.157098 11 1 0 1.262494 2.159801 -0.472147 12 6 0 -0.669022 1.291080 -0.157076 13 1 0 -1.262903 2.159577 -0.472103 14 6 0 -1.409638 0.089449 0.298384 15 1 0 -1.448561 0.101817 1.422659 16 1 0 -2.469103 0.120253 -0.068580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783759 4.6608994 2.6083662 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 145.1947306362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 0.000000 -0.000002 Ang= 0.01 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(RAM1) = -0.109960613400E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9995 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 -0.000030938 0.000038250 -0.000008407 2 1 -0.000033358 -0.000001459 0.000014070 3 1 -0.000014599 -0.000010543 -0.000030447 4 6 -0.000031057 -0.000038255 -0.000008253 5 1 -0.000033287 0.000001461 0.000013923 6 1 -0.000014526 0.000010537 -0.000030531 7 6 -0.000011961 0.000041647 0.000001068 8 1 0.000021291 -0.000017065 0.000078878 9 1 -0.000000492 -0.000097283 -0.000024023 10 6 0.000029991 0.000023429 -0.000019802 11 1 0.000040110 -0.000019812 -0.000011307 12 6 0.000030035 -0.000023631 -0.000019893 13 1 0.000040206 0.000019942 -0.000011373 14 6 -0.000012169 -0.000041424 0.000001278 15 1 0.000021304 0.000017035 0.000078771 16 1 -0.000000549 0.000097170 -0.000023952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097283 RMS 0.000034094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099774 RMS 0.000029187 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= -8.57D-07 DEPred=-7.94D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.60D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00199 0.00562 0.01485 0.01563 0.01977 Eigenvalues --- 0.02979 0.03072 0.03801 0.04653 0.04941 Eigenvalues --- 0.05278 0.05931 0.05964 0.08113 0.08844 Eigenvalues --- 0.08944 0.09455 0.09462 0.10172 0.11919 Eigenvalues --- 0.12737 0.15998 0.16024 0.19831 0.20814 Eigenvalues --- 0.22036 0.28799 0.29240 0.31009 0.31160 Eigenvalues --- 0.31209 0.31244 0.31331 0.31334 0.31358 Eigenvalues --- 0.31583 0.32249 0.33608 0.33866 0.37001 Eigenvalues --- 0.52379 0.56109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.08065371D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96317 0.34218 -0.58684 0.28149 Iteration 1 RMS(Cart)= 0.00026220 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12078 0.00003 0.00004 0.00005 0.00010 2.12087 R2 2.12232 0.00003 0.00007 0.00002 0.00009 2.12241 R3 2.86942 0.00001 -0.00001 0.00001 0.00000 2.86942 R4 2.86968 0.00009 0.00016 -0.00002 0.00015 2.86983 R5 2.12077 0.00003 0.00004 0.00005 0.00010 2.12087 R6 2.12232 0.00003 0.00007 0.00002 0.00009 2.12241 R7 2.86968 0.00009 0.00016 -0.00002 0.00015 2.86983 R8 2.12597 0.00008 0.00020 0.00000 0.00020 2.12617 R9 2.11959 0.00010 0.00018 0.00010 0.00028 2.11987 R10 2.80284 0.00008 0.00014 0.00000 0.00014 2.80297 R11 2.07545 0.00005 0.00007 0.00005 0.00012 2.07558 R12 2.52808 0.00003 -0.00002 0.00005 0.00003 2.52811 R13 2.07545 0.00005 0.00007 0.00005 0.00012 2.07558 R14 2.80284 0.00009 0.00014 0.00000 0.00014 2.80297 R15 2.12597 0.00008 0.00020 0.00000 0.00020 2.12617 R16 2.11959 0.00010 0.00018 0.00010 0.00027 2.11987 A1 1.86097 0.00000 -0.00001 -0.00005 -0.00005 1.86092 A2 1.90786 -0.00001 -0.00009 0.00003 -0.00006 1.90780 A3 1.89119 0.00001 0.00001 0.00008 0.00009 1.89127 A4 1.89405 0.00000 -0.00001 -0.00001 -0.00002 1.89403 A5 1.89049 0.00000 0.00007 -0.00010 -0.00003 1.89046 A6 2.01342 0.00000 0.00003 0.00003 0.00007 2.01349 A7 1.90786 -0.00001 -0.00009 0.00003 -0.00006 1.90780 A8 1.89405 0.00000 -0.00001 -0.00001 -0.00002 1.89404 A9 2.01341 0.00000 0.00003 0.00003 0.00007 2.01348 A10 1.86097 0.00000 -0.00001 -0.00005 -0.00005 1.86092 A11 1.89119 0.00001 0.00001 0.00008 0.00009 1.89128 A12 1.89049 0.00000 0.00007 -0.00010 -0.00003 1.89046 A13 1.90762 0.00001 0.00005 0.00011 0.00016 1.90778 A14 1.90465 0.00000 -0.00003 -0.00001 -0.00004 1.90461 A15 1.96128 0.00000 0.00001 0.00006 0.00006 1.96134 A16 1.86917 -0.00001 0.00000 -0.00012 -0.00011 1.86906 A17 1.89150 -0.00001 0.00003 -0.00009 -0.00006 1.89144 A18 1.92723 0.00000 -0.00005 0.00004 -0.00001 1.92722 A19 2.04736 0.00001 0.00001 -0.00002 -0.00001 2.04734 A20 2.09373 0.00000 0.00004 0.00002 0.00006 2.09379 A21 2.14202 0.00000 -0.00005 0.00000 -0.00005 2.14197 A22 2.14202 0.00000 -0.00005 0.00000 -0.00005 2.14197 A23 2.09372 0.00000 0.00004 0.00002 0.00006 2.09378 A24 2.04736 0.00001 0.00001 -0.00002 -0.00001 2.04735 A25 1.96125 0.00000 0.00001 0.00006 0.00006 1.96132 A26 1.90763 0.00001 0.00005 0.00011 0.00016 1.90779 A27 1.90466 0.00000 -0.00003 -0.00001 -0.00004 1.90462 A28 1.89151 -0.00001 0.00003 -0.00009 -0.00006 1.89145 A29 1.92724 0.00000 -0.00005 0.00004 -0.00001 1.92723 A30 1.86917 -0.00001 0.00000 -0.00012 -0.00011 1.86906 D1 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D2 -2.02333 0.00001 0.00007 0.00004 0.00011 -2.02322 D3 2.13568 0.00001 -0.00004 0.00015 0.00011 2.13578 D4 2.02309 -0.00001 -0.00007 -0.00005 -0.00011 2.02298 D5 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D6 -2.12430 0.00000 -0.00010 0.00010 0.00000 -2.12430 D7 -2.13591 -0.00001 0.00004 -0.00015 -0.00012 -2.13602 D8 2.12407 0.00000 0.00010 -0.00011 -0.00001 2.12406 D9 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00012 D10 -0.69950 0.00000 0.00028 0.00004 0.00032 -0.69919 D11 1.33932 0.00000 0.00029 -0.00005 0.00025 1.33956 D12 -2.80007 0.00000 0.00021 0.00004 0.00025 -2.79982 D13 -2.71192 0.00000 0.00025 0.00010 0.00035 -2.71156 D14 -0.67309 0.00000 0.00026 0.00002 0.00028 -0.67281 D15 1.47071 0.00000 0.00018 0.00011 0.00028 1.47099 D16 1.44517 0.00000 0.00019 0.00016 0.00035 1.44552 D17 -2.79919 -0.00001 0.00020 0.00008 0.00028 -2.79892 D18 -0.65539 0.00000 0.00012 0.00016 0.00028 -0.65511 D19 0.65556 0.00000 -0.00012 -0.00016 -0.00027 0.65528 D20 -1.44500 0.00000 -0.00019 -0.00016 -0.00035 -1.44535 D21 2.79935 0.00001 -0.00020 -0.00007 -0.00027 2.79908 D22 2.80023 0.00000 -0.00021 -0.00003 -0.00024 2.79999 D23 0.69967 0.00000 -0.00028 -0.00003 -0.00031 0.69935 D24 -1.33916 0.00000 -0.00029 0.00005 -0.00024 -1.33940 D25 -1.47054 0.00000 -0.00018 -0.00010 -0.00028 -1.47082 D26 2.71208 0.00000 -0.00025 -0.00010 -0.00035 2.71173 D27 0.67325 0.00000 -0.00026 -0.00002 -0.00028 0.67298 D28 -2.46622 0.00000 -0.00048 0.00009 -0.00039 -2.46661 D29 0.68898 0.00000 -0.00012 -0.00017 -0.00029 0.68868 D30 1.70711 -0.00001 -0.00056 -0.00002 -0.00058 1.70653 D31 -1.42088 -0.00001 -0.00020 -0.00029 -0.00049 -1.42137 D32 -0.33518 0.00000 -0.00055 0.00015 -0.00040 -0.33558 D33 2.82002 0.00000 -0.00019 -0.00012 -0.00031 2.81971 D34 3.12722 0.00000 -0.00038 0.00028 -0.00010 3.12712 D35 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.12724 0.00000 0.00038 -0.00028 0.00010 -3.12714 D38 -0.68901 0.00000 0.00012 0.00017 0.00029 -0.68871 D39 1.42085 0.00001 0.00020 0.00029 0.00049 1.42133 D40 -2.82004 0.00000 0.00019 0.00012 0.00031 -2.81973 D41 2.46618 0.00000 0.00048 -0.00009 0.00039 2.46656 D42 -1.70716 0.00001 0.00056 0.00002 0.00058 -1.70658 D43 0.33515 0.00000 0.00055 -0.00015 0.00040 0.33555 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-7.977847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1223 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1231 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5184 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5186 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1223 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1231 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5186 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.125 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.4832 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3378 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4832 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.125 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.1216 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 106.6258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3124 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.3571 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5208 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.317 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.3606 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3123 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.5211 -DE/DX = 0.0 ! ! A9 A(1,4,14) 115.36 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.626 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.3574 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.3169 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.2988 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.1286 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.3729 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0956 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3751 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.4224 -DE/DX = 0.0 ! ! A19 A(7,10,11) 117.3049 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.9616 -DE/DX = 0.0 ! ! A21 A(11,10,12) 122.7286 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.7287 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.9613 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.3052 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.3716 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.2991 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.1287 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.3757 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.4226 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.0958 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0066 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.9282 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.3652 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 115.9147 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.7135 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -122.3784 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 121.7 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0066 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -40.0787 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 76.7372 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -160.432 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -155.3813 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -38.5655 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 84.2653 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 82.8021 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -160.382 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -37.5512 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 37.5608 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -82.7926 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 160.3911 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) 160.4414 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 40.088 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) -76.7283 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) -84.2557 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 155.3909 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 38.5746 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -141.304 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 39.4754 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 97.8103 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -81.4103 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -19.2044 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 161.575 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.1766 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0009 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.1776 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -39.4771 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 81.4085 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -161.5761 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 141.3015 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -97.8129 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 19.2025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235543 -0.759525 -0.075419 2 1 0 -2.024129 -1.130844 0.631501 3 1 0 -1.528085 -1.116374 -1.099332 4 6 0 -1.235906 0.758910 -0.075467 5 1 0 -2.024751 1.129896 0.631339 6 1 0 -1.528494 1.115560 -1.099436 7 6 0 0.085268 -1.409621 0.297254 8 1 0 0.177394 -1.448596 1.417815 9 1 0 0.090316 -2.469058 -0.071047 10 6 0 1.251311 -0.668578 -0.242255 11 1 0 2.095480 -1.262155 -0.618114 12 6 0 1.250980 0.669222 -0.242217 13 1 0 2.094853 1.263241 -0.618040 14 6 0 0.084556 1.409647 0.297318 15 1 0 0.176618 1.448579 1.417885 16 1 0 0.089086 2.469115 -0.070900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122266 0.000000 3 H 1.123085 1.800570 0.000000 4 C 1.518434 2.166164 2.156469 0.000000 5 H 2.166164 2.260740 2.878824 1.122266 0.000000 6 H 2.156472 2.878911 2.231934 1.123085 1.800572 7 C 1.518569 2.153832 2.153916 2.566504 3.318574 8 H 2.168169 2.359228 3.058604 3.016685 3.480892 9 H 2.163430 2.599090 2.346561 3.489794 4.233122 10 C 2.494103 3.421352 2.942812 2.872593 3.838002 11 H 3.412165 4.306966 3.658284 3.934120 4.925377 12 C 2.872618 3.837962 3.412652 2.494083 3.421364 13 H 3.934152 4.925343 4.361179 3.412139 4.306955 14 C 2.566496 3.318482 3.306361 1.518568 2.153835 15 H 3.016600 3.480676 3.977609 2.168171 2.359287 16 H 3.489811 4.233055 4.065544 2.163430 2.599030 6 7 8 9 10 6 H 0.000000 7 C 3.306283 0.000000 8 H 3.977625 1.125016 0.000000 9 H 4.065417 1.121641 1.807106 0.000000 10 C 3.412510 1.483197 2.125455 2.149174 0.000000 11 H 4.361007 2.213729 2.803358 2.403451 1.098283 12 C 2.942705 2.443665 2.897144 3.350409 1.337800 13 H 3.658168 3.467043 3.895563 4.271700 2.141191 14 C 2.153913 2.819268 3.071431 3.896162 2.443661 15 H 3.058629 3.071394 2.897175 4.191926 2.897134 16 H 2.346607 3.896171 4.191961 4.938173 3.350410 11 12 13 14 15 11 H 0.000000 12 C 2.141191 0.000000 13 H 2.525396 1.098282 0.000000 14 C 3.467039 1.483197 2.213732 0.000000 15 H 3.895562 2.125462 2.803385 1.125016 0.000000 16 H 4.271702 2.149177 2.403455 1.121641 1.807108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759324 -1.201241 -0.167046 2 1 0 1.130512 -2.038034 0.482166 3 1 0 1.116132 -1.420488 -1.209130 4 6 0 -0.759110 -1.201355 -0.167111 5 1 0 -1.130228 -2.038279 0.481974 6 1 0 -1.115802 -1.420530 -1.209250 7 6 0 1.409630 0.089710 0.298355 8 1 0 1.448614 0.102131 1.422627 9 1 0 2.469070 0.120695 -0.068667 10 6 0 0.668778 1.291199 -0.157098 11 1 0 1.262494 2.159801 -0.472147 12 6 0 -0.669022 1.291080 -0.157076 13 1 0 -1.262903 2.159577 -0.472103 14 6 0 -1.409638 0.089449 0.298384 15 1 0 -1.448561 0.101817 1.422659 16 1 0 -2.469103 0.120253 -0.068580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783759 4.6608994 2.6083662 ********************************************************************** 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 -- -1.42124 -1.15812 -1.15427 -0.88323 -0.83655 Alpha occ. eigenvalues -- -0.64858 -0.62436 -0.60066 -0.53231 -0.50164 Alpha occ. eigenvalues -- -0.50148 -0.47882 -0.47295 -0.42288 -0.42034 Alpha occ. eigenvalues -- -0.39665 -0.35151 Alpha virt. eigenvalues -- 0.04863 0.13674 0.14325 0.14438 0.15822 Alpha virt. eigenvalues -- 0.15987 0.16474 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18071 0.18464 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149833 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924630 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922322 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129239 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913176 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917528 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167142 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876129 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.876129 0.000000 0.000000 0.000000 14 C 0.000000 4.129239 0.000000 0.000000 15 H 0.000000 0.000000 0.913176 0.000000 16 H 0.000000 0.000000 0.000000 0.917528 Mulliken charges: 1 1 C -0.149833 2 H 0.075370 3 H 0.077677 4 C -0.149834 5 H 0.075371 6 H 0.077678 7 C -0.129239 8 H 0.086824 9 H 0.082472 10 C -0.167142 11 H 0.123871 12 C -0.167143 13 H 0.123871 14 C -0.129239 15 H 0.086824 16 H 0.082472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003214 4 C 0.003215 7 C 0.040057 10 C -0.043271 12 C -0.043272 14 C 0.040057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2126 Z= 0.1185 Tot= 0.2434 N-N= 1.451947306362D+02 E-N=-2.459586228887D+02 KE=-2.164167720249D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C6H10|AM5713|04-Feb-2016| 0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Optfreq_f inal_structure_am1_qst2_cyclohexene||0,1|C,-1.2355432741,-0.759524552, -0.0754186195|H,-2.0241287764,-1.1308441546,0.6315010663|H,-1.52808453 02,-1.1163739297,-1.0993322067|C,-1.2359063325,0.7589095556,-0.0754665 502|H,-2.024750782,1.1298960463,0.6313388764|H,-1.5284937945,1.1155598 657,-1.0994361362|C,0.0852675593,-1.4096206896,0.2972542118|H,0.177394 2534,-1.4485962387,1.4178146098|H,0.0903162424,-2.4690580102,-0.071046 675|C,1.2513111983,-0.6685779421,-0.2422552312|H,2.0954797608,-1.26215 54695,-0.6181138598|C,1.2509796751,0.6692217797,-0.2422169096|H,2.0948 528531,1.2632406342,-0.6180399509|C,0.0845556781,1.4096472663,0.297318 4733|H,0.1766178095,1.4485785052,1.4178850702|H,0.0890864599,2.4691153 334,-0.0709001687||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0109961|RM SD=3.469e-009|RMSF=3.409e-005|Dipole=-0.0801096,-0.0000251,0.0524315|P G=C01 [X(C6H10)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 17:05:37 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene.chk" -------------------------------------------- Optfreq_final_structure_am1_qst2_cyclohexene -------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2355432741,-0.759524552,-0.0754186195 H,0,-2.0241287764,-1.1308441546,0.6315010663 H,0,-1.5280845302,-1.1163739297,-1.0993322067 C,0,-1.2359063325,0.7589095556,-0.0754665502 H,0,-2.024750782,1.1298960463,0.6313388764 H,0,-1.5284937945,1.1155598657,-1.0994361362 C,0,0.0852675593,-1.4096206896,0.2972542118 H,0,0.1773942534,-1.4485962387,1.4178146098 H,0,0.0903162424,-2.4690580102,-0.071046675 C,0,1.2513111983,-0.6685779421,-0.2422552312 H,0,2.0954797608,-1.2621554695,-0.6181138598 C,0,1.2509796751,0.6692217797,-0.2422169096 H,0,2.0948528531,1.2632406342,-0.6180399509 C,0,0.0845556781,1.4096472663,0.2973184733 H,0,0.1766178095,1.4485785052,1.4178850702 H,0,0.0890864599,2.4691153334,-0.0709001687 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1223 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1231 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5184 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1223 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1231 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5186 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.125 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1216 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.4832 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3378 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4832 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.125 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1216 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.6258 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.3124 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 108.3571 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.5208 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 108.317 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 115.3606 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.3123 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.5211 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 115.36 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.626 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 108.3574 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 108.3169 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.2988 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.1286 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.3729 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0956 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.3751 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 110.4224 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 117.3049 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 119.9616 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 122.7286 calculate D2E/DX2 analytically ! ! A22 A(10,12,13) 122.7287 calculate D2E/DX2 analytically ! ! A23 A(10,12,14) 119.9613 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.3052 calculate D2E/DX2 analytically ! ! A25 A(4,14,12) 112.3716 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.2991 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.1287 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 108.3757 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 110.4226 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.0958 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0066 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -115.9282 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 122.3652 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 115.9147 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.0069 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) -121.7135 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -122.3784 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 121.7 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,14) -0.0066 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -40.0787 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 76.7372 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -160.432 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -155.3813 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) -38.5655 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 84.2653 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 82.8021 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -160.382 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) -37.5512 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,12) 37.5608 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) -82.7926 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) 160.3911 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,12) 160.4414 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) 40.088 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) -76.7283 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,12) -84.2557 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 155.3909 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 38.5746 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) -141.304 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,12) 39.4754 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 97.8103 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,12) -81.4103 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -19.2044 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,12) 161.575 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,13) 179.1766 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,14) -0.0009 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(11,10,12,14) -179.1776 calculate D2E/DX2 analytically ! ! D38 D(10,12,14,4) -39.4771 calculate D2E/DX2 analytically ! ! D39 D(10,12,14,15) 81.4085 calculate D2E/DX2 analytically ! ! D40 D(10,12,14,16) -161.5761 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,4) 141.3015 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -97.8129 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) 19.2025 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235543 -0.759525 -0.075419 2 1 0 -2.024129 -1.130844 0.631501 3 1 0 -1.528085 -1.116374 -1.099332 4 6 0 -1.235906 0.758910 -0.075467 5 1 0 -2.024751 1.129896 0.631339 6 1 0 -1.528494 1.115560 -1.099436 7 6 0 0.085268 -1.409621 0.297254 8 1 0 0.177394 -1.448596 1.417815 9 1 0 0.090316 -2.469058 -0.071047 10 6 0 1.251311 -0.668578 -0.242255 11 1 0 2.095480 -1.262155 -0.618114 12 6 0 1.250980 0.669222 -0.242217 13 1 0 2.094853 1.263241 -0.618040 14 6 0 0.084556 1.409647 0.297318 15 1 0 0.176618 1.448579 1.417885 16 1 0 0.089086 2.469115 -0.070900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122266 0.000000 3 H 1.123085 1.800570 0.000000 4 C 1.518434 2.166164 2.156469 0.000000 5 H 2.166164 2.260740 2.878824 1.122266 0.000000 6 H 2.156472 2.878911 2.231934 1.123085 1.800572 7 C 1.518569 2.153832 2.153916 2.566504 3.318574 8 H 2.168169 2.359228 3.058604 3.016685 3.480892 9 H 2.163430 2.599090 2.346561 3.489794 4.233122 10 C 2.494103 3.421352 2.942812 2.872593 3.838002 11 H 3.412165 4.306966 3.658284 3.934120 4.925377 12 C 2.872618 3.837962 3.412652 2.494083 3.421364 13 H 3.934152 4.925343 4.361179 3.412139 4.306955 14 C 2.566496 3.318482 3.306361 1.518568 2.153835 15 H 3.016600 3.480676 3.977609 2.168171 2.359287 16 H 3.489811 4.233055 4.065544 2.163430 2.599030 6 7 8 9 10 6 H 0.000000 7 C 3.306283 0.000000 8 H 3.977625 1.125016 0.000000 9 H 4.065417 1.121641 1.807106 0.000000 10 C 3.412510 1.483197 2.125455 2.149174 0.000000 11 H 4.361007 2.213729 2.803358 2.403451 1.098283 12 C 2.942705 2.443665 2.897144 3.350409 1.337800 13 H 3.658168 3.467043 3.895563 4.271700 2.141191 14 C 2.153913 2.819268 3.071431 3.896162 2.443661 15 H 3.058629 3.071394 2.897175 4.191926 2.897134 16 H 2.346607 3.896171 4.191961 4.938173 3.350410 11 12 13 14 15 11 H 0.000000 12 C 2.141191 0.000000 13 H 2.525396 1.098282 0.000000 14 C 3.467039 1.483197 2.213732 0.000000 15 H 3.895562 2.125462 2.803385 1.125016 0.000000 16 H 4.271702 2.149177 2.403455 1.121641 1.807108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759324 -1.201241 -0.167046 2 1 0 1.130512 -2.038034 0.482166 3 1 0 1.116132 -1.420488 -1.209130 4 6 0 -0.759110 -1.201355 -0.167111 5 1 0 -1.130228 -2.038279 0.481974 6 1 0 -1.115802 -1.420530 -1.209250 7 6 0 1.409630 0.089710 0.298355 8 1 0 1.448614 0.102131 1.422627 9 1 0 2.469070 0.120695 -0.068667 10 6 0 0.668778 1.291199 -0.157098 11 1 0 1.262494 2.159801 -0.472147 12 6 0 -0.669022 1.291080 -0.157076 13 1 0 -1.262903 2.159577 -0.472103 14 6 0 -1.409638 0.089449 0.298384 15 1 0 -1.448561 0.101817 1.422659 16 1 0 -2.469103 0.120253 -0.068580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6783759 4.6608994 2.6083662 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 145.1947306362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Ethene DA\Optfreq_final_structure_am1_qst2_cyclohexene.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(RAM1) = -0.109960613395E-01 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9995 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=2.74D-01 Max=3.30D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.83D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.15 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 -- -1.42124 -1.15812 -1.15427 -0.88323 -0.83655 Alpha occ. eigenvalues -- -0.64858 -0.62436 -0.60066 -0.53231 -0.50164 Alpha occ. eigenvalues -- -0.50148 -0.47882 -0.47295 -0.42288 -0.42034 Alpha occ. eigenvalues -- -0.39665 -0.35151 Alpha virt. eigenvalues -- 0.04863 0.13674 0.14325 0.14438 0.15822 Alpha virt. eigenvalues -- 0.15987 0.16474 0.16617 0.17326 0.17803 Alpha virt. eigenvalues -- 0.18071 0.18464 0.18971 0.19435 0.19521 Alpha virt. eigenvalues -- 0.21310 0.22245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149833 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.924630 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.922323 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149834 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922322 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.129239 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913176 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917528 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.167142 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876129 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.876129 0.000000 0.000000 0.000000 14 C 0.000000 4.129239 0.000000 0.000000 15 H 0.000000 0.000000 0.913176 0.000000 16 H 0.000000 0.000000 0.000000 0.917528 Mulliken charges: 1 1 C -0.149833 2 H 0.075370 3 H 0.077677 4 C -0.149834 5 H 0.075371 6 H 0.077678 7 C -0.129239 8 H 0.086824 9 H 0.082472 10 C -0.167142 11 H 0.123871 12 C -0.167143 13 H 0.123871 14 C -0.129239 15 H 0.086824 16 H 0.082472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003214 4 C 0.003215 7 C 0.040057 10 C -0.043271 12 C -0.043272 14 C 0.040057 APT charges: 1 1 C -0.023167 2 H 0.010967 3 H 0.014316 4 C -0.023168 5 H 0.010969 6 H 0.014316 7 C -0.015434 8 H 0.020216 9 H 0.024760 10 C -0.128712 11 H 0.097055 12 C -0.128716 13 H 0.097056 14 C -0.015432 15 H 0.020217 16 H 0.024760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002116 4 C 0.002117 7 C 0.029542 10 C -0.031657 12 C -0.031660 14 C 0.029544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2126 Z= 0.1185 Tot= 0.2434 N-N= 1.451947306362D+02 E-N=-2.459586228904D+02 KE=-2.164167720201D+01 Exact polarizability: 63.511 0.002 44.285 0.000 -3.808 36.647 Approx polarizability: 43.795 0.001 27.361 0.000 -2.668 24.152 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 --- -54.6684 -10.3421 -9.6491 -8.0815 -0.0026 0.0073 Low frequencies --- 0.0555 151.3121 380.5429 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7867086 0.3977030 2.1371639 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 -- -54.6596 151.3121 380.5427 Red. masses -- 1.5934 1.7324 1.9371 Frc consts -- 0.0028 0.0234 0.1653 IR Inten -- 0.0567 0.0170 0.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.14 0.00 -0.02 0.06 -0.05 0.02 0.00 2 1 -0.17 0.09 0.40 -0.02 0.05 0.16 -0.05 0.02 0.01 3 1 0.16 -0.33 0.25 -0.02 -0.18 0.08 -0.06 -0.01 0.00 4 6 0.00 0.04 -0.14 0.00 -0.02 0.06 -0.05 -0.02 0.00 5 1 -0.17 -0.09 -0.40 0.02 0.05 0.16 -0.05 -0.02 -0.01 6 1 0.16 0.33 -0.25 0.02 -0.18 0.08 -0.06 0.01 0.00 7 6 0.02 0.02 -0.06 0.08 0.00 -0.13 0.04 0.00 -0.03 8 1 0.15 0.11 -0.06 0.39 0.01 -0.14 0.34 -0.09 -0.04 9 1 -0.02 0.00 -0.17 -0.01 0.01 -0.41 -0.06 0.02 -0.31 10 6 -0.02 0.00 -0.04 0.00 0.02 0.08 0.00 0.06 0.18 11 1 -0.04 0.00 -0.08 -0.03 0.10 0.22 -0.01 0.16 0.45 12 6 -0.02 0.00 0.04 0.00 0.02 0.08 0.00 -0.06 -0.18 13 1 -0.04 0.00 0.08 0.03 0.10 0.22 -0.01 -0.16 -0.45 14 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 0.04 0.00 0.03 15 1 0.15 -0.11 0.06 -0.39 0.01 -0.14 0.34 0.09 0.04 16 1 -0.02 0.00 0.17 0.01 0.01 -0.41 -0.06 -0.02 0.31 4 5 6 A A A Frequencies -- 485.1850 549.6217 727.4824 Red. masses -- 2.6384 4.5158 1.6292 Frc consts -- 0.3659 0.8037 0.5080 IR Inten -- 2.8870 0.0078 0.2579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.00 0.20 -0.20 -0.06 -0.01 0.04 0.06 2 1 -0.01 -0.02 -0.19 0.12 -0.22 -0.05 0.00 -0.10 -0.15 3 1 -0.07 0.30 -0.08 0.17 -0.29 -0.04 -0.02 0.30 -0.01 4 6 -0.01 0.12 0.00 0.20 0.20 0.06 -0.01 -0.04 -0.06 5 1 0.01 -0.02 -0.19 0.12 0.22 0.05 0.00 0.10 0.15 6 1 0.07 0.30 -0.08 0.17 0.29 0.04 -0.02 -0.30 0.01 7 6 0.18 0.01 0.07 -0.04 -0.14 -0.03 0.05 -0.01 0.09 8 1 0.37 0.01 0.05 -0.03 -0.26 -0.03 0.43 0.07 0.05 9 1 0.13 0.02 -0.10 -0.05 0.14 -0.04 -0.06 0.00 -0.25 10 6 0.00 -0.14 -0.01 -0.17 -0.14 0.09 -0.06 -0.10 -0.01 11 1 -0.09 -0.18 -0.30 -0.05 -0.17 0.20 0.00 -0.21 -0.22 12 6 0.00 -0.14 -0.01 -0.17 0.14 -0.09 -0.06 0.10 0.01 13 1 0.09 -0.18 -0.30 -0.05 0.17 -0.20 0.00 0.21 0.22 14 6 -0.18 0.01 0.07 -0.04 0.14 0.03 0.05 0.01 -0.09 15 1 -0.37 0.01 0.05 -0.03 0.26 0.03 0.43 -0.07 -0.05 16 1 -0.13 0.02 -0.10 -0.05 -0.14 0.04 -0.06 0.00 0.25 7 8 9 A A A Frequencies -- 769.0646 786.8032 957.4673 Red. masses -- 1.3238 1.1953 1.3543 Frc consts -- 0.4613 0.4360 0.7315 IR Inten -- 13.1476 27.9983 0.3340 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.00 0.00 0.05 -0.01 0.03 -0.05 2 1 -0.20 0.18 0.27 0.14 -0.11 -0.19 -0.03 0.16 0.14 3 1 0.16 -0.28 0.09 -0.15 0.24 -0.07 -0.01 -0.20 0.01 4 6 -0.02 0.05 -0.05 0.00 0.00 0.05 -0.01 -0.03 0.05 5 1 0.20 0.18 0.27 -0.14 -0.11 -0.19 -0.03 -0.16 -0.14 6 1 -0.16 -0.28 0.09 0.15 0.24 -0.07 -0.01 0.20 -0.01 7 6 0.07 0.01 -0.02 0.02 -0.01 -0.01 0.02 0.01 0.01 8 1 -0.23 -0.02 0.01 -0.06 0.15 -0.01 -0.01 -0.23 0.01 9 1 0.16 0.03 0.28 0.04 -0.06 0.06 0.03 0.10 0.05 10 6 0.00 -0.06 -0.01 0.00 -0.03 -0.07 -0.01 0.02 0.10 11 1 -0.06 0.08 0.24 0.00 0.19 0.52 -0.01 -0.21 -0.54 12 6 0.00 -0.06 -0.01 0.00 -0.03 -0.07 -0.01 -0.02 -0.10 13 1 0.06 0.08 0.24 0.00 0.19 0.52 -0.01 0.21 0.54 14 6 -0.07 0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 15 1 0.23 -0.02 0.01 0.07 0.15 -0.01 -0.01 0.23 -0.01 16 1 -0.16 0.03 0.28 -0.04 -0.06 0.06 0.03 -0.10 -0.05 10 11 12 A A A Frequencies -- 965.5600 983.1558 1048.8971 Red. masses -- 1.7164 2.4269 2.2241 Frc consts -- 0.9428 1.3821 1.4417 IR Inten -- 5.9696 0.2155 2.9302 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.04 0.06 -0.11 0.04 -0.13 0.13 0.06 2 1 0.28 -0.08 -0.13 0.09 -0.25 -0.19 -0.06 0.12 0.03 3 1 -0.20 0.02 -0.07 0.08 0.12 -0.01 -0.33 0.05 -0.02 4 6 -0.05 -0.07 0.04 0.06 0.11 -0.04 0.13 0.13 0.06 5 1 -0.28 -0.08 -0.13 0.09 0.25 0.19 0.06 0.12 0.03 6 1 0.20 0.02 -0.07 0.08 -0.12 0.01 0.33 0.05 -0.02 7 6 0.10 0.03 -0.08 -0.14 0.00 0.02 -0.04 -0.08 -0.09 8 1 -0.30 -0.05 -0.05 0.15 0.06 -0.01 -0.24 -0.07 -0.06 9 1 0.21 0.11 0.30 -0.23 -0.07 -0.30 0.02 -0.45 0.06 10 6 0.01 0.04 0.06 0.08 0.15 0.02 0.01 -0.02 0.05 11 1 -0.10 0.00 -0.27 0.04 0.02 -0.36 0.07 -0.13 -0.13 12 6 -0.01 0.04 0.06 0.08 -0.15 -0.02 -0.01 -0.02 0.05 13 1 0.10 0.00 -0.27 0.04 -0.02 0.36 -0.07 -0.13 -0.13 14 6 -0.10 0.03 -0.08 -0.14 0.00 -0.02 0.04 -0.08 -0.09 15 1 0.30 -0.05 -0.05 0.15 -0.06 0.01 0.24 -0.07 -0.06 16 1 -0.21 0.11 0.30 -0.23 0.07 0.30 -0.02 -0.45 0.07 13 14 15 A A A Frequencies -- 1049.1830 1116.3515 1124.3480 Red. masses -- 1.6909 1.5363 1.7103 Frc consts -- 1.0967 1.1280 1.2739 IR Inten -- 0.5742 0.2863 1.4640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.01 0.04 0.02 -0.01 -0.02 -0.09 2 1 -0.24 -0.33 -0.18 0.24 0.18 0.06 -0.24 -0.02 0.06 3 1 -0.12 0.08 -0.03 -0.17 -0.01 -0.03 0.05 -0.22 0.00 4 6 -0.03 0.09 -0.04 -0.01 0.04 0.02 -0.01 0.02 0.09 5 1 -0.24 0.33 0.18 -0.24 0.18 0.06 -0.24 0.02 -0.06 6 1 -0.12 -0.08 0.03 0.17 -0.01 -0.03 0.05 0.22 0.00 7 6 0.12 0.01 0.00 -0.08 0.03 -0.03 0.00 0.02 0.11 8 1 -0.09 0.03 0.01 -0.10 -0.24 -0.02 0.24 -0.34 0.08 9 1 0.17 0.02 0.21 -0.12 0.49 -0.10 -0.08 0.30 -0.12 10 6 -0.04 0.06 0.02 -0.04 -0.11 0.02 0.02 0.02 -0.10 11 1 -0.33 0.18 -0.16 -0.14 -0.02 0.05 -0.14 0.20 0.10 12 6 -0.04 -0.06 -0.02 0.04 -0.11 0.02 0.02 -0.02 0.10 13 1 -0.33 -0.18 0.16 0.14 -0.02 0.05 -0.14 -0.20 -0.10 14 6 0.12 -0.01 0.00 0.08 0.03 -0.03 0.00 -0.02 -0.11 15 1 -0.09 -0.03 -0.01 0.09 -0.24 -0.02 0.24 0.34 -0.08 16 1 0.17 -0.02 -0.21 0.12 0.49 -0.10 -0.08 -0.30 0.12 16 17 18 A A A Frequencies -- 1161.7272 1178.3328 1198.8969 Red. masses -- 1.2877 1.1813 1.1968 Frc consts -- 1.0239 0.9664 1.0135 IR Inten -- 0.9207 1.0171 0.2611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 -0.01 0.02 0.05 0.01 0.04 -0.08 2 1 0.08 0.06 0.03 -0.19 -0.14 -0.06 -0.37 -0.07 0.02 3 1 0.13 0.06 0.00 0.20 0.27 0.06 0.47 0.11 0.07 4 6 0.00 -0.02 -0.03 -0.01 -0.02 -0.05 0.01 -0.04 0.08 5 1 -0.08 0.06 0.03 -0.19 0.14 0.06 -0.37 0.07 -0.02 6 1 -0.13 0.06 0.00 0.20 -0.27 -0.06 0.47 -0.11 -0.07 7 6 -0.04 0.04 -0.02 -0.01 0.01 -0.06 0.00 -0.02 -0.01 8 1 -0.07 0.54 -0.02 -0.12 -0.29 -0.05 0.02 0.15 -0.01 9 1 -0.04 -0.18 -0.04 0.00 0.41 0.01 0.01 -0.29 -0.01 10 6 -0.02 -0.07 0.06 0.02 -0.01 0.00 -0.01 0.01 0.01 11 1 -0.32 0.08 -0.11 0.18 -0.10 0.03 -0.05 0.01 -0.02 12 6 0.02 -0.07 0.06 0.02 0.01 0.00 -0.01 -0.01 -0.01 13 1 0.32 0.08 -0.11 0.18 0.10 -0.03 -0.05 -0.01 0.02 14 6 0.04 0.04 -0.02 -0.01 -0.01 0.06 0.00 0.02 0.01 15 1 0.07 0.54 -0.02 -0.12 0.29 0.05 0.02 -0.15 0.01 16 1 0.04 -0.18 -0.04 0.00 -0.41 -0.01 0.01 0.29 0.01 19 20 21 A A A Frequencies -- 1207.3980 1213.3029 1219.7378 Red. masses -- 1.0875 1.1757 1.2011 Frc consts -- 0.9341 1.0197 1.0528 IR Inten -- 0.4147 1.0834 0.6928 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.04 -0.03 -0.01 -0.03 -0.01 -0.04 -0.05 2 1 0.38 0.25 0.08 0.24 0.16 0.04 -0.20 -0.09 -0.02 3 1 -0.12 -0.14 -0.05 -0.21 -0.20 -0.05 -0.10 -0.14 -0.05 4 6 -0.04 0.00 -0.04 0.03 -0.01 -0.03 -0.01 0.04 0.05 5 1 -0.38 0.25 0.08 -0.24 0.16 0.04 -0.20 0.09 0.02 6 1 0.12 -0.14 -0.05 0.20 -0.20 -0.05 -0.10 0.14 0.05 7 6 0.00 0.00 0.02 0.01 0.01 0.06 0.00 0.06 0.01 8 1 0.07 0.18 0.02 0.12 -0.22 0.05 0.00 0.46 0.01 9 1 0.01 -0.11 0.01 -0.01 -0.25 -0.02 -0.01 0.28 -0.01 10 6 0.01 0.00 0.00 0.01 0.02 -0.03 0.01 -0.01 0.02 11 1 0.37 -0.23 0.08 -0.35 0.27 -0.02 0.28 -0.19 0.04 12 6 -0.01 0.00 0.00 -0.01 0.02 -0.03 0.01 0.01 -0.02 13 1 -0.37 -0.23 0.08 0.35 0.27 -0.02 0.28 0.19 -0.04 14 6 0.00 0.00 0.02 -0.01 0.01 0.06 0.00 -0.06 -0.01 15 1 -0.07 0.18 0.02 -0.12 -0.22 0.05 0.00 -0.46 -0.01 16 1 -0.01 -0.11 0.01 0.01 -0.25 -0.02 -0.01 -0.28 0.01 22 23 24 A A A Frequencies -- 1291.6491 1356.4369 1388.3582 Red. masses -- 1.0636 1.3308 1.1079 Frc consts -- 1.0455 1.4427 1.2582 IR Inten -- 0.0187 0.0966 0.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.02 0.00 -0.01 0.05 0.01 0.00 2 1 0.22 0.15 0.10 0.11 0.13 0.09 -0.22 0.02 0.16 3 1 0.42 0.34 0.08 0.11 0.11 0.01 -0.22 0.11 -0.10 4 6 -0.03 0.00 0.02 -0.02 0.00 0.01 0.05 -0.01 0.00 5 1 -0.22 0.15 0.10 0.11 -0.13 -0.09 -0.22 -0.02 -0.16 6 1 -0.42 0.34 0.08 0.11 -0.11 -0.01 -0.22 -0.11 0.10 7 6 -0.01 0.00 -0.03 -0.01 -0.08 0.00 0.03 0.01 0.03 8 1 0.01 -0.27 -0.02 -0.10 0.29 0.00 -0.40 -0.06 0.02 9 1 0.02 -0.21 0.02 -0.06 0.35 -0.10 -0.13 -0.10 -0.40 10 6 0.01 0.00 0.00 0.06 -0.05 0.03 0.00 -0.01 0.00 11 1 0.00 0.01 0.00 -0.38 0.21 -0.09 -0.02 0.00 0.00 12 6 -0.01 0.00 0.00 0.06 0.05 -0.03 0.00 0.01 0.00 13 1 0.00 0.01 0.00 -0.38 -0.21 0.09 -0.02 0.00 0.00 14 6 0.01 0.00 -0.03 -0.01 0.08 0.00 0.03 -0.01 -0.03 15 1 -0.01 -0.27 -0.02 -0.10 -0.29 0.00 -0.40 0.06 -0.02 16 1 -0.02 -0.21 0.02 -0.06 -0.35 0.10 -0.13 0.10 0.40 25 26 27 A A A Frequencies -- 1391.7051 1395.6300 1397.1400 Red. masses -- 1.1937 1.1288 3.5644 Frc consts -- 1.3622 1.2954 4.0994 IR Inten -- 0.1105 0.0151 0.3215 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.04 0.04 0.01 0.27 0.15 0.05 2 1 -0.05 0.07 0.11 0.19 -0.17 -0.35 0.03 -0.21 -0.27 3 1 -0.08 0.10 -0.05 0.22 -0.34 0.16 0.04 -0.36 0.07 4 6 -0.02 0.01 0.00 -0.04 -0.04 -0.01 -0.27 0.15 0.05 5 1 0.05 0.07 0.11 0.19 0.16 0.35 -0.03 -0.21 -0.27 6 1 0.08 0.09 -0.05 0.22 0.34 -0.16 -0.04 -0.36 0.07 7 6 -0.06 -0.06 -0.03 0.03 0.02 0.02 -0.05 -0.13 -0.01 8 1 0.46 0.08 -0.03 -0.25 0.00 0.02 -0.09 0.00 0.00 9 1 0.13 0.12 0.44 -0.06 -0.01 -0.23 -0.09 -0.18 -0.17 10 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 11 1 -0.08 0.06 -0.04 -0.01 -0.01 0.00 -0.18 0.12 -0.08 12 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 13 1 0.08 0.06 -0.04 -0.01 0.01 0.00 0.18 0.12 -0.08 14 6 0.06 -0.06 -0.03 0.03 -0.02 -0.02 0.05 -0.13 -0.01 15 1 -0.46 0.08 -0.03 -0.25 0.00 -0.02 0.09 0.00 0.00 16 1 -0.13 0.12 0.44 -0.06 0.01 0.23 0.09 -0.18 -0.17 28 29 30 A A A Frequencies -- 1409.5970 1422.9900 1441.2927 Red. masses -- 1.2446 2.0947 1.9985 Frc consts -- 1.4570 2.4990 2.4461 IR Inten -- 0.7423 0.1416 0.7590 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.02 0.09 0.16 0.05 0.10 -0.03 0.00 2 1 -0.19 0.19 0.38 -0.31 -0.24 -0.19 -0.33 -0.13 0.07 3 1 -0.24 0.33 -0.17 -0.32 -0.33 -0.01 -0.27 0.03 -0.12 4 6 -0.06 -0.03 -0.02 0.09 -0.16 -0.05 -0.10 -0.03 0.00 5 1 0.19 0.19 0.38 -0.31 0.24 0.19 0.33 -0.13 0.07 6 1 0.24 0.33 -0.17 -0.32 0.32 0.01 0.27 0.03 -0.12 7 6 0.03 -0.06 0.02 -0.05 -0.10 -0.02 -0.05 0.16 -0.02 8 1 -0.17 0.05 0.02 0.12 0.09 -0.01 0.11 -0.24 -0.02 9 1 -0.06 0.05 -0.19 0.00 0.09 0.11 0.01 -0.37 0.08 10 6 0.01 0.03 -0.01 0.01 0.01 0.00 -0.01 -0.06 0.02 11 1 -0.04 0.06 -0.03 -0.09 0.07 -0.03 0.09 -0.11 0.06 12 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.06 0.02 13 1 0.04 0.06 -0.03 -0.09 -0.07 0.03 -0.09 -0.11 0.06 14 6 -0.03 -0.06 0.02 -0.05 0.10 0.02 0.05 0.16 -0.02 15 1 0.17 0.05 0.02 0.12 -0.09 0.01 -0.11 -0.24 -0.02 16 1 0.06 0.05 -0.19 0.00 -0.09 -0.11 -0.01 -0.37 0.08 31 32 33 A A A Frequencies -- 1470.3630 1867.2732 2993.4614 Red. masses -- 3.7354 9.1616 1.0842 Frc consts -- 4.7581 18.8207 5.7241 IR Inten -- 0.3205 0.3484 0.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.17 -0.17 -0.11 -0.03 -0.02 -0.02 0.13 -0.29 0.21 3 1 -0.10 -0.08 -0.02 -0.01 -0.01 0.00 -0.14 0.10 0.41 4 6 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.17 0.17 0.11 0.03 -0.02 -0.02 0.13 0.29 -0.21 6 1 -0.10 0.08 0.02 0.01 -0.01 0.00 -0.14 -0.10 -0.41 7 6 -0.10 0.22 -0.05 -0.06 0.04 -0.02 -0.01 0.00 0.03 8 1 0.13 -0.17 -0.03 0.00 0.06 0.01 -0.02 0.00 -0.34 9 1 -0.01 -0.24 0.12 -0.04 0.18 -0.09 0.20 0.00 -0.06 10 6 0.12 -0.20 0.07 0.60 -0.08 0.03 0.00 0.00 0.00 11 1 -0.38 0.14 -0.05 0.10 0.25 -0.09 -0.01 -0.01 0.00 12 6 0.12 0.20 -0.07 -0.60 -0.08 0.03 0.00 0.00 0.00 13 1 -0.38 -0.14 0.05 -0.10 0.25 -0.09 -0.01 0.01 0.00 14 6 -0.10 -0.22 0.05 0.06 0.04 -0.02 -0.01 0.00 -0.03 15 1 0.13 0.17 0.03 0.00 0.06 0.01 -0.02 0.00 0.34 16 1 -0.01 0.24 -0.12 0.04 0.18 -0.09 0.20 0.00 0.06 34 35 36 A A A Frequencies -- 3002.4362 3014.2737 3029.1161 Red. masses -- 1.0863 1.0919 1.0975 Frc consts -- 5.7698 5.8452 5.9330 IR Inten -- 0.7298 0.1178 1.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 0.06 -0.13 0.09 0.10 -0.22 0.16 0.16 -0.34 0.24 3 1 -0.08 0.05 0.22 -0.09 0.06 0.24 -0.15 0.10 0.42 4 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 -0.06 -0.13 0.09 0.10 0.22 -0.16 -0.16 -0.34 0.24 6 1 0.08 0.05 0.22 -0.09 -0.06 -0.24 0.15 0.10 0.42 7 6 -0.02 0.00 0.05 0.02 0.00 -0.05 0.01 0.00 -0.02 8 1 -0.03 0.00 -0.54 0.03 0.01 0.48 0.02 0.01 0.23 9 1 0.33 0.01 -0.09 -0.32 -0.01 0.09 -0.18 -0.01 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 14 6 0.02 0.00 0.05 0.02 0.00 0.05 -0.01 0.00 -0.02 15 1 0.03 0.00 -0.54 0.03 -0.01 -0.48 -0.02 0.01 0.23 16 1 -0.33 0.01 -0.09 -0.32 0.01 -0.09 0.18 -0.01 0.05 37 38 39 A A A Frequencies -- 3085.7904 3085.8754 3086.8738 Red. masses -- 1.0480 1.0486 1.0501 Frc consts -- 5.8795 5.8833 5.8952 IR Inten -- 0.1907 1.7190 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.01 -0.02 -0.01 2 1 -0.14 0.32 -0.27 -0.11 0.25 -0.20 -0.09 0.20 -0.17 3 1 -0.11 0.06 0.36 -0.09 0.05 0.28 -0.09 0.05 0.27 4 6 -0.02 -0.03 -0.01 0.02 0.02 0.00 -0.01 -0.02 -0.01 5 1 0.14 0.32 -0.26 -0.11 -0.25 0.21 0.09 0.20 -0.17 6 1 0.11 0.06 0.36 -0.09 -0.05 -0.28 0.09 0.05 0.27 7 6 0.02 0.00 0.00 0.03 0.00 0.01 -0.03 0.00 -0.01 8 1 0.01 0.00 -0.20 0.01 0.00 -0.28 0.00 0.00 0.34 9 1 -0.33 -0.01 0.12 -0.43 -0.01 0.16 0.44 0.01 -0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 -0.02 0.00 0.00 0.03 0.00 -0.01 0.03 0.00 -0.01 15 1 -0.01 0.00 -0.20 0.01 0.00 0.29 0.00 0.00 0.34 16 1 0.32 -0.01 0.12 -0.43 0.01 -0.16 -0.44 0.01 -0.16 40 41 42 A A A Frequencies -- 3087.3479 3189.6334 3202.3642 Red. masses -- 1.0524 1.0750 1.0867 Frc consts -- 5.9102 6.4436 6.5658 IR Inten -- 0.6234 28.9839 14.0540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.12 -0.28 0.23 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.11 -0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.12 0.28 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.11 0.06 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 -0.33 -0.01 0.13 -0.01 0.00 0.00 0.02 0.00 -0.01 10 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.03 -0.05 0.02 11 1 0.00 0.00 0.00 -0.38 -0.56 0.20 0.38 0.55 -0.20 12 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.03 -0.05 0.02 13 1 0.00 0.00 0.00 -0.38 0.56 -0.20 -0.38 0.55 -0.20 14 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.28 0.00 0.00 -0.02 0.00 0.00 -0.01 16 1 -0.34 0.01 -0.13 -0.01 0.00 0.00 -0.02 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.76233 387.20878 691.90483 X 1.00000 0.00053 0.00000 Y -0.00053 0.99999 -0.00353 Z 0.00000 0.00353 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22453 0.22369 0.12518 Rotational constants (GHZ): 4.67838 4.66090 2.60837 1 imaginary frequencies ignored. Zero-point vibrational energy 388092.4 (Joules/Mol) 92.75630 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 217.70 547.52 698.07 790.78 1046.68 (Kelvin) 1106.51 1132.03 1377.58 1389.22 1414.54 1509.13 1509.54 1606.18 1617.68 1671.46 1695.36 1724.94 1737.17 1745.67 1754.93 1858.39 1951.61 1997.54 2002.35 2008.00 2010.17 2028.09 2047.36 2073.70 2115.52 2686.59 4306.92 4319.83 4336.86 4358.22 4439.76 4439.88 4441.32 4442.00 4589.17 4607.48 Zero-point correction= 0.147817 (Hartree/Particle) Thermal correction to Energy= 0.152728 Thermal correction to Enthalpy= 0.153672 Thermal correction to Gibbs Free Energy= 0.119483 Sum of electronic and zero-point Energies= 0.136821 Sum of electronic and thermal Energies= 0.141732 Sum of electronic and thermal Enthalpies= 0.142676 Sum of electronic and thermal Free Energies= 0.108487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.838 18.719 71.957 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.138 Vibrational 94.061 12.757 6.689 Vibration 1 0.619 1.901 2.656 Vibration 2 0.750 1.512 1.037 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.141 0.545 Q Log10(Q) Ln(Q) Total Bot 0.110040D-54 -54.958450 -126.546507 Total V=0 0.107724D+14 13.032311 30.008004 Vib (Bot) 0.327153D-67 -67.485249 -155.390529 Vib (Bot) 1 0.133956D+01 0.126963 0.292342 Vib (Bot) 2 0.474945D+00 -0.323356 -0.744556 Vib (Bot) 3 0.343171D+00 -0.464490 -1.069528 Vib (Bot) 4 0.285632D+00 -0.544193 -1.253051 Vib (V=0) 0.320266D+01 0.505511 1.163983 Vib (V=0) 1 0.192983D+01 0.285520 0.657434 Vib (V=0) 2 0.118962D+01 0.075408 0.173632 Vib (V=0) 3 0.110644D+01 0.043927 0.101145 Vib (V=0) 4 0.107583D+01 0.031746 0.073097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115081D+06 5.061002 11.653388 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030938 0.000038250 -0.000008407 2 1 -0.000033358 -0.000001459 0.000014070 3 1 -0.000014599 -0.000010542 -0.000030447 4 6 -0.000031057 -0.000038255 -0.000008252 5 1 -0.000033287 0.000001461 0.000013923 6 1 -0.000014526 0.000010537 -0.000030531 7 6 -0.000011962 0.000041647 0.000001068 8 1 0.000021291 -0.000017065 0.000078878 9 1 -0.000000492 -0.000097283 -0.000024023 10 6 0.000029991 0.000023429 -0.000019803 11 1 0.000040110 -0.000019812 -0.000011307 12 6 0.000030035 -0.000023631 -0.000019893 13 1 0.000040206 0.000019942 -0.000011373 14 6 -0.000012169 -0.000041424 0.000001279 15 1 0.000021304 0.000017035 0.000078771 16 1 -0.000000549 0.000097170 -0.000023952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097283 RMS 0.000034094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099774 RMS 0.000029187 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 --- -0.00014 0.00203 0.00816 0.01666 0.01807 Eigenvalues --- 0.03074 0.03415 0.03687 0.03844 0.03939 Eigenvalues --- 0.04159 0.04403 0.04846 0.07166 0.07993 Eigenvalues --- 0.08249 0.08486 0.08512 0.09302 0.10076 Eigenvalues --- 0.11160 0.11274 0.11376 0.17119 0.17974 Eigenvalues --- 0.18974 0.31331 0.31884 0.31890 0.31931 Eigenvalues --- 0.31953 0.31999 0.33953 0.34581 0.35937 Eigenvalues --- 0.36580 0.39712 0.40897 0.42212 0.44549 Eigenvalues --- 0.51563 0.77213 Eigenvalue 1 is -1.40D-04 should be greater than 0.000000 Eigenvector: D5 D4 D2 D6 D8 1 -0.24378 -0.23764 -0.23764 -0.23722 -0.23722 D1 D7 D3 D9 D15 1 -0.23150 -0.23108 -0.23108 -0.23066 0.16945 Angle between quadratic step and forces= 68.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022983 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12078 0.00003 0.00000 0.00009 0.00009 2.12086 R2 2.12232 0.00003 0.00000 0.00010 0.00010 2.12242 R3 2.86942 0.00001 0.00000 -0.00002 -0.00002 2.86940 R4 2.86968 0.00009 0.00000 0.00012 0.00012 2.86980 R5 2.12077 0.00003 0.00000 0.00009 0.00009 2.12086 R6 2.12232 0.00003 0.00000 0.00010 0.00010 2.12242 R7 2.86968 0.00009 0.00000 0.00012 0.00012 2.86980 R8 2.12597 0.00008 0.00000 0.00022 0.00022 2.12619 R9 2.11959 0.00010 0.00000 0.00029 0.00029 2.11988 R10 2.80284 0.00008 0.00000 0.00013 0.00013 2.80296 R11 2.07545 0.00005 0.00000 0.00012 0.00012 2.07557 R12 2.52808 0.00003 0.00000 0.00002 0.00002 2.52809 R13 2.07545 0.00005 0.00000 0.00012 0.00012 2.07557 R14 2.80284 0.00009 0.00000 0.00013 0.00013 2.80297 R15 2.12597 0.00008 0.00000 0.00021 0.00021 2.12619 R16 2.11959 0.00010 0.00000 0.00029 0.00029 2.11988 A1 1.86097 0.00000 0.00000 -0.00007 -0.00007 1.86090 A2 1.90786 -0.00001 0.00000 -0.00007 -0.00007 1.90779 A3 1.89119 0.00001 0.00000 0.00009 0.00009 1.89128 A4 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A5 1.89049 0.00000 0.00000 -0.00002 -0.00002 1.89047 A6 2.01342 0.00000 0.00000 0.00005 0.00005 2.01348 A7 1.90786 -0.00001 0.00000 -0.00007 -0.00007 1.90779 A8 1.89405 0.00000 0.00000 0.00001 0.00001 1.89406 A9 2.01341 0.00000 0.00000 0.00004 0.00004 2.01346 A10 1.86097 0.00000 0.00000 -0.00007 -0.00007 1.86090 A11 1.89119 0.00001 0.00000 0.00010 0.00010 1.89129 A12 1.89049 0.00000 0.00000 -0.00002 -0.00002 1.89046 A13 1.90762 0.00001 0.00000 0.00020 0.00020 1.90782 A14 1.90465 0.00000 0.00000 -0.00003 -0.00003 1.90462 A15 1.96128 0.00000 0.00000 0.00006 0.00006 1.96134 A16 1.86917 -0.00001 0.00000 -0.00018 -0.00018 1.86899 A17 1.89150 -0.00001 0.00000 -0.00006 -0.00006 1.89145 A18 1.92723 0.00000 0.00000 0.00000 0.00000 1.92724 A19 2.04736 0.00001 0.00000 0.00000 0.00000 2.04736 A20 2.09373 0.00000 0.00000 0.00004 0.00004 2.09377 A21 2.14202 0.00000 0.00000 -0.00004 -0.00004 2.14197 A22 2.14202 0.00000 0.00000 -0.00004 -0.00004 2.14198 A23 2.09372 0.00000 0.00000 0.00004 0.00004 2.09375 A24 2.04736 0.00001 0.00000 0.00000 0.00000 2.04737 A25 1.96125 0.00000 0.00000 0.00003 0.00003 1.96129 A26 1.90763 0.00001 0.00000 0.00020 0.00020 1.90783 A27 1.90466 0.00000 0.00000 -0.00003 -0.00003 1.90462 A28 1.89151 -0.00001 0.00000 -0.00005 -0.00005 1.89147 A29 1.92724 0.00000 0.00000 0.00001 0.00001 1.92725 A30 1.86917 -0.00001 0.00000 -0.00017 -0.00017 1.86900 D1 -0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00023 D2 -2.02333 0.00001 0.00000 0.00000 0.00000 -2.02333 D3 2.13568 0.00001 0.00000 -0.00001 -0.00001 2.13567 D4 2.02309 -0.00001 0.00000 -0.00024 -0.00024 2.02285 D5 -0.00012 0.00000 0.00000 -0.00012 -0.00012 -0.00024 D6 -2.12430 0.00000 0.00000 -0.00013 -0.00013 -2.12443 D7 -2.13591 -0.00001 0.00000 -0.00022 -0.00022 -2.13613 D8 2.12407 0.00000 0.00000 -0.00011 -0.00011 2.12396 D9 -0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00023 D10 -0.69950 0.00000 0.00000 0.00035 0.00035 -0.69915 D11 1.33932 0.00000 0.00000 0.00023 0.00023 1.33955 D12 -2.80007 0.00000 0.00000 0.00025 0.00025 -2.79981 D13 -2.71192 0.00000 0.00000 0.00040 0.00040 -2.71152 D14 -0.67309 0.00000 0.00000 0.00028 0.00028 -0.67282 D15 1.47071 0.00000 0.00000 0.00030 0.00030 1.47101 D16 1.44517 0.00000 0.00000 0.00037 0.00037 1.44554 D17 -2.79919 -0.00001 0.00000 0.00025 0.00025 -2.79894 D18 -0.65539 0.00000 0.00000 0.00027 0.00027 -0.65512 D19 0.65556 0.00000 0.00000 -0.00011 -0.00011 0.65545 D20 -1.44500 0.00000 0.00000 -0.00021 -0.00021 -1.44521 D21 2.79935 0.00001 0.00000 -0.00010 -0.00010 2.79926 D22 2.80023 0.00000 0.00000 -0.00009 -0.00009 2.80014 D23 0.69967 0.00000 0.00000 -0.00019 -0.00019 0.69948 D24 -1.33916 0.00000 0.00000 -0.00008 -0.00008 -1.33924 D25 -1.47054 0.00000 0.00000 -0.00013 -0.00013 -1.47067 D26 2.71208 0.00000 0.00000 -0.00023 -0.00023 2.71185 D27 0.67325 0.00000 0.00000 -0.00012 -0.00012 0.67313 D28 -2.46622 0.00000 0.00000 -0.00041 -0.00041 -2.46663 D29 0.68898 0.00000 0.00000 -0.00022 -0.00022 0.68876 D30 1.70711 -0.00001 0.00000 -0.00065 -0.00065 1.70646 D31 -1.42088 -0.00001 0.00000 -0.00046 -0.00046 -1.42134 D32 -0.33518 0.00000 0.00000 -0.00041 -0.00041 -0.33559 D33 2.82002 0.00000 0.00000 -0.00022 -0.00022 2.81980 D34 3.12722 0.00000 0.00000 -0.00020 -0.00020 3.12703 D35 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -3.12724 0.00000 0.00000 0.00018 0.00018 -3.12706 D38 -0.68901 0.00000 0.00000 0.00019 0.00019 -0.68882 D39 1.42085 0.00001 0.00000 0.00043 0.00043 1.42128 D40 -2.82004 0.00000 0.00000 0.00020 0.00020 -2.81984 D41 2.46618 0.00000 0.00000 0.00036 0.00036 2.46654 D42 -1.70716 0.00001 0.00000 0.00060 0.00060 -1.70655 D43 0.33515 0.00000 0.00000 0.00037 0.00037 0.33552 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-9.734942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1223 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1231 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5184 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5186 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.1223 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1231 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5186 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.125 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.1216 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.4832 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3378 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4832 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.125 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.1216 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 106.6258 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3124 -DE/DX = 0.0 ! ! A3 A(2,1,7) 108.3571 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.5208 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.317 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.3606 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.3123 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.5211 -DE/DX = 0.0 ! ! A9 A(1,4,14) 115.36 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.626 -DE/DX = 0.0 ! ! A11 A(5,4,14) 108.3574 -DE/DX = 0.0 ! ! A12 A(6,4,14) 108.3169 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.2988 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.1286 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.3729 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0956 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.3751 -DE/DX = 0.0 ! ! A18 A(9,7,10) 110.4224 -DE/DX = 0.0 ! ! A19 A(7,10,11) 117.3049 -DE/DX = 0.0 ! ! A20 A(7,10,12) 119.9616 -DE/DX = 0.0 ! ! A21 A(11,10,12) 122.7286 -DE/DX = 0.0 ! ! A22 A(10,12,13) 122.7287 -DE/DX = 0.0 ! ! A23 A(10,12,14) 119.9613 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.3052 -DE/DX = 0.0 ! ! A25 A(4,14,12) 112.3716 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.2991 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.1287 -DE/DX = 0.0 ! ! A28 A(12,14,15) 108.3757 -DE/DX = 0.0 ! ! A29 A(12,14,16) 110.4226 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.0958 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0066 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.9282 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 122.3652 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 115.9147 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0069 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) -121.7135 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -122.3784 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 121.7 -DE/DX = 0.0 ! ! D9 D(7,1,4,14) -0.0066 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -40.0787 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 76.7372 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -160.432 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -155.3813 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) -38.5655 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 84.2653 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 82.8021 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -160.382 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) -37.5512 -DE/DX = 0.0 ! ! D19 D(1,4,14,12) 37.5608 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) -82.7926 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) 160.3911 -DE/DX = 0.0 ! ! D22 D(5,4,14,12) 160.4414 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) 40.088 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) -76.7283 -DE/DX = 0.0 ! ! D25 D(6,4,14,12) -84.2557 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 155.3909 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 38.5746 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) -141.304 -DE/DX = 0.0 ! ! D29 D(1,7,10,12) 39.4754 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 97.8103 -DE/DX = 0.0 ! ! D31 D(8,7,10,12) -81.4103 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -19.2044 -DE/DX = 0.0 ! ! D33 D(9,7,10,12) 161.575 -DE/DX = 0.0 ! ! D34 D(7,10,12,13) 179.1766 -DE/DX = 0.0 ! ! D35 D(7,10,12,14) -0.0009 -DE/DX = 0.0 ! ! D36 D(11,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D37 D(11,10,12,14) -179.1776 -DE/DX = 0.0 ! ! D38 D(10,12,14,4) -39.4771 -DE/DX = 0.0 ! ! D39 D(10,12,14,15) 81.4085 -DE/DX = 0.0 ! ! D40 D(10,12,14,16) -161.5761 -DE/DX = 0.0 ! ! D41 D(13,12,14,4) 141.3015 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -97.8129 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) 19.2025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RAM1|ZDO|C6H10|AM5713|04-Feb-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Optf req_final_structure_am1_qst2_cyclohexene||0,1|C,-1.2355432741,-0.75952 4552,-0.0754186195|H,-2.0241287764,-1.1308441546,0.6315010663|H,-1.528 0845302,-1.1163739297,-1.0993322067|C,-1.2359063325,0.7589095556,-0.07 54665502|H,-2.024750782,1.1298960463,0.6313388764|H,-1.5284937945,1.11 55598657,-1.0994361362|C,0.0852675593,-1.4096206896,0.2972542118|H,0.1 773942534,-1.4485962387,1.4178146098|H,0.0903162424,-2.4690580102,-0.0 71046675|C,1.2513111983,-0.6685779421,-0.2422552312|H,2.0954797608,-1. 2621554695,-0.6181138598|C,1.2509796751,0.6692217797,-0.2422169096|H,2 .0948528531,1.2632406342,-0.6180399509|C,0.0845556781,1.4096472663,0.2 973184733|H,0.1766178095,1.4485785052,1.4178850702|H,0.0890864599,2.46 91153334,-0.0709001687||Version=EM64W-G09RevD.01|State=1-A|HF=-0.01099 61|RMSD=3.653e-010|RMSF=3.409e-005|ZeroPoint=0.1478166|Thermal=0.15272 82|Dipole=-0.0801096,-0.0000251,0.0524315|DipoleDeriv=-0.0238357,-0.03 99886,0.0070302,-0.0371739,-0.0091015,-0.0081885,0.0156922,-0.0032115, -0.0365635,0.001578,-0.0084734,0.006773,0.0099312,0.0104534,0.0006447, -0.0030952,0.0000056,0.0208703,0.0182634,0.006044,-0.0159789,0.0047262 ,0.0058403,0.0040596,0.0004293,0.0053023,0.0188442,-0.0238777,0.039982 8,0.0070216,0.0371657,-0.0090614,0.0081865,0.0157051,0.0032151,-0.0365 64,0.0015795,0.0084708,0.0067744,-0.0099313,0.0104536,-0.0006359,-0.00 30965,-0.0000039,0.0208736,0.0182708,-0.006038,-0.0159784,-0.0047263,0 .005835,-0.0040679,0.0004329,-0.0053025,0.0188431,-0.0058501,0.0536535 ,0.0602795,0.0018561,-0.0297956,0.0083821,0.0431791,0.0182652,-0.01065 51,0.0105668,-0.0424383,0.0000575,-0.0048041,0.0181105,0.0053588,-0.00 12441,-0.0070412,0.0319697,0.0087637,0.0099766,-0.0015917,0.0004795,0. 0325158,0.0006195,-0.0027687,0.0071095,0.0329998,-0.0919202,0.1012051, -0.0788688,0.08724,-0.1021529,-0.0396246,-0.0861655,-0.0745178,-0.1920 638,0.0824335,-0.0845438,0.0223062,-0.0377572,0.074136,0.0129782,0.033 9751,0.0260072,0.1345965,-0.0918253,-0.1011938,-0.0788902,-0.0872288,- 0.1022625,0.0395894,-0.0862098,0.0744737,-0.1920612,0.0823732,0.084547 8,0.0223164,0.0377598,0.0741999,-0.01297,0.0339906,-0.0259931,0.134595 5,-0.0058258,-0.0536469,0.0602804,-0.0018485,-0.0298168,-0.0083522,0.0 431896,-0.0182385,-0.0106541,0.0105454,0.0424315,0.0000591,0.0048021,0 .0181346,-0.0053596,-0.0012476,0.0070413,0.0319699,0.0087705,-0.009989 3,-0.0015905,-0.0004905,0.0325111,-0.0006202,-0.0027649,-0.0071115,0.0 329987|Polar=43.7076666,-0.0049064,63.5107453,-4.3095941,-0.0004135,37 .2237819|HyperPolar=29.1669984,-0.0070368,31.3448496,0.0290792,-5.0026 869,0.0052561,-31.708697,-14.4774179,-0.0076388,20.8970665|PG=C01 [X(C 6H10)]|NImag=1||0.56341830,-0.01165978,0.56715421,0.00297054,-0.008851 08,0.52640303,-0.15469633,-0.05510985,0.10556509,0.19129590,-0.0545831 8,-0.06338507,0.04876451,0.06283863,0.08386335,0.10730903,0.04968457,- 0.13735893,-0.12711546,-0.06066615,0.15892072,-0.05459473,-0.01995126, -0.05333311,0.00404451,0.00268773,0.01816872,0.06643535,-0.02004047,-0 .06043221,-0.06792895,0.00020826,0.00539347,0.00518150,0.01953744,0.08 308684,-0.05462414,-0.06904096,-0.23916905,0.00294702,-0.00378480,-0.0 2958317,0.07019591,0.08129501,0.28365915,-0.06955849,0.00034230,-0.000 19525,-0.00075282,-0.02084128,0.00344515,0.00391923,-0.00738662,-0.002 21123,0.56341319,-0.00025606,-0.25057706,-0.00000758,-0.00884480,-0.02 524444,0.00699317,-0.00387060,-0.02563252,-0.01110293,0.01165774,0.567 16367,-0.00019584,0.00001998,-0.06871833,0.00504959,0.01943454,0.00149 752,-0.00383744,-0.02770312,-0.00331440,0.00296582,0.00885078,0.526402 72,-0.00076793,0.00885775,0.00505782,0.00061153,-0.00041606,-0.0001181 2,-0.00014837,0.00010817,-0.00016566,-0.15477357,0.05507823,0.10558280 ,0.19138525,0.02085573,-0.02523175,-0.01942770,0.00041751,-0.00181359, -0.00009034,-0.00022623,-0.00191683,0.00009592,0.05455165,-0.06333885, -0.04871263,-0.06280290,0.08381107,0.00344715,-0.00698858,0.00149999,- 0.00011824,0.00009074,0.00069263,0.00000885,0.00018194,0.00012155,0.10 732727,-0.04963192,-0.13732836,-0.12713717,0.06060223,0.15888384,0.003 91451,0.00388277,-0.00385020,-0.00014837,0.00022706,0.00000896,0.00058 723,-0.00029421,0.00000871,-0.05460082,0.01994290,-0.05334451,0.004043 41,-0.00268767,0.01817528,0.06643728,0.00739696,-0.02562483,0.02770351 ,-0.00010733,-0.00191741,-0.00018182,0.00029509,-0.00222091,0.00033906 ,0.02003193,-0.06040531,0.06789537,-0.00020814,0.00539197,-0.00517494, -0.01953133,0.08305835,-0.00221594,0.01110374,-0.00331738,-0.00016568, -0.00009588,0.00012169,0.00000879,-0.00033875,0.00083876,-0.05463600,0 .06900678,-0.23919018,0.00294915,0.00378374,-0.02958049,0.07020989,-0. 08125235,0.28368568,-0.20446179,0.06576297,-0.04156898,-0.03606525,0.0 0814448,0.00038017,-0.01762179,0.00557740,-0.01543083,-0.00321977,0.01 765544,-0.00121453,-0.00013154,-0.00053645,-0.00022290,-0.00019718,-0. 00060266,0.00014353,0.59058893,0.06852843,-0.10074154,0.01824194,-0.00 119783,0.00542380,-0.00094001,-0.00065129,0.00471310,0.00118675,0.0301 4102,-0.02754899,0.00860282,-0.00013569,-0.00196797,0.00015781,0.00003 811,-0.00198734,-0.00012481,0.03220160,0.58755675,-0.04249336,0.020060 33,-0.07745891,0.01480279,-0.00417503,0.00559997,-0.02993837,0.0077668 9,-0.01273389,-0.00201293,0.00384659,0.00291778,-0.00008154,-0.0003112 2,-0.00016494,0.00007752,-0.00012434,0.00000534,-0.01679017,-0.0152262 5,0.51036642,-0.01129253,0.00686823,-0.02793596,-0.00094636,0.00006224 ,-0.00076624,-0.00260020,0.00120310,-0.00068599,-0.00030501,-0.0004937 4,-0.00013323,0.00006429,0.00000754,-0.00000702,0.00003756,0.00003693, 0.00003210,-0.03730412,0.00062896,-0.01647328,0.05305103,0.00763593,0. 00091284,0.01496547,-0.00026140,0.00041946,-0.00007998,0.00146758,-0.0 0042761,0.00027366,0.00019664,0.00017988,-0.00003161,0.00000546,0.0000 1257,0.00001193,-0.00004187,0.00002787,-0.00004232,0.00069805,-0.03944 064,0.00607155,-0.00046335,0.04397144,-0.01338144,0.00602744,-0.015212 22,-0.00029628,-0.00002897,0.00032124,-0.00065027,0.00049235,0.0002082 7,-0.00000846,-0.00009761,-0.00004731,-0.00000337,-0.00003764,0.000004 73,0.00001774,-0.00002806,-0.00000193,-0.02024586,0.00531746,-0.270844 17,0.02227522,-0.01203480,0.32735138,-0.00734578,0.02800969,0.00501869 ,-0.00053974,0.00021716,0.00001330,-0.00010512,0.00087616,-0.00045966, -0.00278635,0.00089601,-0.00079503,0.00003132,0.00039474,-0.00002597,- 0.00000127,0.00034157,0.00003815,-0.03969695,0.00169446,0.00029434,0.0 0434733,-0.00170170,-0.00150862,0.05391889,0.01358162,-0.02220090,-0.0 0308619,0.00033014,-0.00019245,-0.00002829,0.00044205,-0.00033136,0.00 049487,0.00140275,-0.00014764,0.00027917,-0.00001107,-0.00017307,0.000 00238,0.00001110,-0.00013463,-0.00000385,0.00065956,-0.25114306,-0.075 61376,-0.00044156,-0.00487173,-0.00990830,-0.00129747,0.30560333,-0.00 115833,0.00466552,0.00529891,-0.00000432,-0.00003578,-0.00016895,-0.00 053066,0.00081806,0.00000147,-0.00092293,0.00052517,0.00002623,0.00000 101,0.00016449,-0.00002059,0.00000381,0.00008230,0.00002965,0.00013222 ,-0.07794625,-0.06671104,-0.00101111,-0.02745350,-0.01951002,-0.000385 77,0.08882944,0.07531659,-0.05563106,-0.00732906,0.00898111,-0.0025861 5,0.00122008,-0.00096354,0.00015996,-0.00013304,0.00012581,-0.00165348 ,0.00103010,0.00061631,0.00005297,-0.00016691,0.00001067,0.00008567,-0 .00014553,0.00005943,-0.21759934,-0.09798665,0.06751985,-0.00326408,-0 .00587652,0.01333764,-0.00487973,-0.01299307,0.00259410,0.57124402,0.0 0125046,0.01050684,-0.00244587,0.00176090,-0.00059689,0.00043740,0.000 45542,-0.00027609,0.00008021,-0.00005007,-0.00197175,-0.00022632,-0.00 011543,0.00002949,0.00001475,0.00018386,0.00012145,0.00004358,-0.09079 372,-0.12625649,0.03932501,-0.00681346,0.00009609,0.01082373,-0.026591 42,-0.02630747,0.00961178,-0.01305700,0.98718492,0.00190854,-0.0039986 9,0.00552262,-0.00094753,0.00051913,0.00000948,-0.00015918,0.00018207, -0.00003498,0.00093994,0.00036793,0.00083184,-0.00002322,0.00001201,0. 00000199,-0.00001416,-0.00005498,-0.00002279,0.07018411,0.04562513,-0. 10088547,0.02484632,0.01818281,-0.02218011,-0.00396002,-0.00179161,0.0 0608273,-0.18021874,0.00227199,0.23961824,-0.00124493,-0.00103864,0.00 099669,-0.00033805,0.00017995,-0.00014193,0.00001111,0.00000150,0.0000 2647,0.00020053,-0.00044266,-0.00018355,0.00010443,0.00003907,0.000024 97,-0.00001186,0.00002836,0.00000035,-0.02721199,0.00585737,0.01564069 ,-0.00092586,-0.00055413,0.00015341,-0.00057320,-0.00024908,0.00005889 ,-0.20209556,0.11644112,0.07132953,0.23091182,-0.00114749,-0.00085855, 0.00073686,-0.00031007,0.00015676,-0.00012183,0.00000188,0.00002890,0. 00003061,-0.00011726,-0.00000779,0.00003755,-0.00001800,-0.00000910,0. 00000144,-0.00000254,-0.00001146,-0.00000493,-0.00921554,0.00690575,0. 00390378,-0.00037862,-0.00042238,0.00019849,-0.00075988,0.00011151,0.0 0014181,0.11409836,-0.11839769,-0.05068342,-0.12880374,0.14650621,0.00 026131,0.00145366,-0.00076428,0.00027415,-0.00014298,0.00009858,-0.000 00322,-0.00005522,-0.00001067,0.00017393,-0.00050777,-0.00045379,0.000 11621,0.00005180,0.00002800,-0.00001487,0.00001696,0.00000647,0.016491 85,-0.00353927,0.00122936,-0.00028517,0.00004762,-0.00021084,0.0000894 5,0.00014487,0.00024076,0.07136934,-0.05189327,-0.07433366,-0.09262273 ,0.05765024,0.06416292,-0.00165278,-0.00102972,0.00061621,0.00005283,0 .00016684,0.00001065,0.00008571,0.00014553,0.00005943,-0.05563814,0.00 729515,0.00897819,-0.00258472,-0.00122113,-0.00096358,0.00016012,0.000 13345,0.00012587,-0.00666799,-0.03911678,0.00687003,-0.00081399,-0.000 56537,0.00031336,-0.00243242,-0.00160708,0.00144603,-0.07342278,-0.006 53697,0.00529040,-0.00047647,0.02680408,0.00264311,0.57123860,0.000050 34,-0.00197207,0.00022644,0.00011548,0.00002959,-0.00001475,-0.0001839 2,0.00012143,-0.00004352,-0.00128321,0.01050960,0.00245055,-0.00176189 ,-0.00059831,-0.00043811,-0.00045493,-0.00027610,-0.00008012,-0.030911 73,-0.05075866,0.01593940,-0.00036086,-0.00110438,-0.00094836,-0.00144 495,-0.00013058,0.00039157,0.00681834,-0.64188812,-0.00388045,0.008887 47,-0.03027045,-0.00348878,0.01286080,0.98719564,0.00094019,-0.0003675 6,0.00083176,-0.00002320,-0.00001203,0.00000199,-0.00001424,0.00005495 ,-0.00002279,0.00190464,0.00400019,0.00552360,-0.00094762,-0.00051977, 0.00000934,-0.00015909,-0.00018204,-0.00003491,0.00582698,0.01799108,0 .00488809,0.00069423,0.00041809,-0.00015511,0.00138967,0.00043980,-0.0 0044300,0.00528887,0.00385026,-0.06348377,0.00290862,-0.01209645,0.004 58463,-0.18021463,-0.00232204,0.23961512,0.00020021,0.00044275,-0.0001 8351,0.00010443,-0.00003901,0.00002496,-0.00001183,-0.00002836,0.00000 036,-0.00124602,0.00103835,0.00099704,-0.00033810,-0.00018019,-0.00014 202,0.00001114,-0.00000149,0.00002649,0.00174811,0.00042048,0.00307002 ,-0.00035914,-0.00018817,0.00019949,0.00027817,0.00012298,-0.00015693, -0.00045875,-0.00887278,0.00290208,-0.00001739,-0.00000610,-0.00130399 ,-0.20198151,-0.11648733,0.07129771,0.23078438,0.00011736,-0.00000754, -0.00003761,0.00001805,-0.00000911,-0.00000143,0.00000255,-0.00001147, 0.00000493,0.00114728,-0.00085730,-0.00073632,0.00030980,0.00015681,0. 00012178,-0.00000191,0.00002888,-0.00003060,0.00070954,-0.00304016,-0. 00046315,-0.00001751,0.00001518,-0.00001985,-0.00054473,-0.00028759,0. 00029318,-0.02678938,-0.03028906,0.01209595,0.00000637,-0.00041885,-0. 00001560,-0.11414457,-0.11851856,0.05071630,0.12885156,0.14664122,0.00 017367,0.00050787,-0.00045378,0.00011622,-0.00005173,0.00002798,-0.000 01484,-0.00001698,0.00000648,0.00026216,-0.00145349,-0.00076441,0.0002 7411,0.00014314,0.00009862,-0.00000329,0.00005519,-0.00001069,0.003530 19,0.00007578,0.00761581,-0.00113096,-0.00066264,0.00044646,0.00041149 ,0.00030990,-0.00026868,0.00263976,0.00348811,0.00458552,-0.00130401,0 .00001505,-0.00237138,0.07133711,0.05192616,-0.07432762,-0.09258642,-0 .05769164,0.06415582,-0.00319681,-0.01764403,-0.00121068,-0.00013188,0 .00053723,-0.00022274,-0.00019747,0.00060357,0.00014353,-0.20439078,-0 .06581220,-0.04157141,-0.03606351,-0.00816454,0.00037548,-0.01761422,- 0.00558770,-0.01543069,-0.00235257,-0.00039505,-0.00094470,0.00040250, -0.00031092,-0.00021164,-0.00020864,0.00005467,-0.00005886,-0.00670342 ,0.03093426,0.00583765,0.00174866,-0.00070737,0.00353006,-0.21769559,0 .09074381,0.07021061,-0.02721372,0.00919755,0.01649019,0.59061653,-0.0 3012901,-0.02757352,-0.00860548,0.00013660,-0.00196695,-0.00015774,-0. 00003731,-0.00198778,0.00012500,-0.06857854,-0.10080663,-0.01826828,0. 00117920,0.00542071,0.00094049,0.00063918,0.00471034,-0.00119495,0.000 39501,-0.00217412,-0.00054102,0.00011577,0.00030018,0.00008009,-0.0000 8883,0.00015918,-0.00011770,0.03913899,-0.05072221,-0.01799111,-0.0004 1824,-0.00304077,-0.00007461,0.09793816,-0.12615671,-0.04558981,-0.005 87531,0.00690744,0.00354787,-0.03219799,0.58752752,-0.00201002,-0.0038 4798,0.00291804,-0.00008176,0.00031123,-0.00016499,0.00007738,0.000124 50,0.00000539,-0.04249596,-0.02008683,-0.07746569,0.01479624,0.0041813 0,0.00560144,-0.02993541,-0.00778278,-0.01273880,-0.00094513,0.0005405 1,-0.00394864,0.00057566,0.00055860,-0.00000587,-0.00011661,-0.0000995 8,0.00013073,0.00688014,-0.01593894,0.00488631,0.00306983,0.00046403,0 .00761583,0.06754430,-0.03929103,-0.10088853,0.01564217,-0.00389564,0. 00122970,-0.01679670,0.01522415,0.51037227,-0.00030483,0.00049350,-0.0 0013319,0.00006428,-0.00000746,-0.00000702,0.00003757,-0.00003690,0.00 003209,-0.01128315,-0.00687167,-0.02792899,-0.00094603,-0.00006268,-0. 00076617,-0.00259897,-0.00120426,-0.00068615,0.00040240,-0.00011576,0. 00057592,-0.00010763,-0.00003097,0.00001448,0.00001608,-0.00001558,-0. 00000919,-0.00081439,0.00036089,0.00069443,-0.00035925,0.00001739,-0.0 0113128,-0.00327171,0.00681008,0.02485661,-0.00092639,0.00037845,-0.00 028511,-0.03730243,-0.00062635,-0.01646121,0.05304797,-0.00019675,0.00 018001,0.00003148,-0.00000543,0.00001259,-0.00001193,0.00004187,0.0000 2789,0.00004233,-0.00764034,0.00090711,-0.01497854,0.00026084,0.000419 45,0.00007969,-0.00146871,-0.00042888,-0.00027417,0.00031096,0.0003002 9,-0.00055826,0.00003075,0.00030272,0.00016772,0.00000927,0.00002851,0 .00005720,0.00056550,-0.00110398,-0.00041780,0.00018796,0.00001525,0.0 0066201,0.00587430,0.00010471,-0.01816833,0.00055390,-0.00042193,-0.00 004778,-0.00069503,-0.03944048,-0.00606110,0.00046546,0.04397035,-0.00 000846,0.00009759,-0.00004725,-0.00000340,0.00003763,0.00000472,0.0000 1773,0.00002808,-0.00000192,-0.01337880,-0.00603326,-0.01521573,-0.000 29632,0.00002889,0.00032107,-0.00065032,-0.00049276,0.00020818,-0.0002 1156,-0.00008021,-0.00000590,0.00001457,-0.00016769,-0.00016133,-0.000 00538,0.00000371,-0.00000338,0.00031289,0.00094842,-0.00015505,0.00019 948,0.00001993,0.00044646,0.01334390,-0.01081488,-0.02218086,0.0001535 1,-0.00019845,-0.00021087,-0.02023388,-0.00530901,-0.27084737,0.022258 62,0.01202336,0.32735610,-0.00278525,-0.00089738,-0.00079531,0.0000315 1,-0.00039452,-0.00002594,-0.00000111,-0.00034165,0.00003816,-0.007324 77,-0.02800243,0.00501474,-0.00053939,-0.00021742,0.00001337,-0.000104 20,-0.00087572,-0.00045930,-0.00020864,0.00008867,-0.00011668,0.000016 07,-0.00000928,-0.00000538,-0.00002260,0.00001010,0.00000204,-0.002434 04,0.00144371,0.00139001,0.00027796,0.00054501,0.00041165,-0.00489932, 0.02660274,-0.00395921,-0.00057366,0.00075951,0.00008956,-0.03969610,- 0.00159137,0.00025721,0.00434635,0.00170546,-0.00151256,0.05391714,-0. 00140407,-0.00014875,-0.00027977,0.00001118,-0.00017320,-0.00000238,-0 .00001103,-0.00013487,0.00000388,-0.01357403,-0.02222185,0.00308606,-0 .00033030,-0.00019267,0.00002836,-0.00044177,-0.00033201,-0.00049511,- 0.00005486,0.00015920,0.00009948,0.00001557,0.00002852,-0.00000371,-0. 00001012,0.00001794,-0.00002730,0.00160582,-0.00012902,-0.00043907,-0. 00012268,-0.00028734,-0.00030967,0.01300329,-0.02628702,0.00178748,0.0 0024873,0.00011203,-0.00014482,-0.00055630,-0.25115630,0.07559954,0.00 044587,-0.00487360,0.00990867,0.00117462,0.30561893,-0.00092295,-0.000 52567,0.00002613,0.00000109,-0.00016450,-0.00002058,0.00000386,-0.0000 8236,0.00002966,-0.00115739,-0.00466942,0.00529889,-0.00000423,0.00003 584,-0.00016891,-0.00053014,-0.00081833,0.00000127,-0.00005894,0.00011 769,0.00013071,-0.00000915,-0.00005720,-0.00000338,0.00000202,0.000027 31,-0.00000146,0.00144627,-0.00039080,-0.00044300,-0.00015678,-0.00029 325,-0.00026868,0.00259955,-0.00961210,0.00608196,0.00005898,-0.000141 79,0.00024074,0.00009396,0.07793195,-0.06669930,-0.00102385,0.02745411 ,-0.01950707,-0.00034230,-0.08881149,0.07530295||0.00003094,-0.0000382 5,0.00000841,0.00003336,0.00000146,-0.00001407,0.00001460,0.00001054,0 .00003045,0.00003106,0.00003825,0.00000825,0.00003329,-0.00000146,-0.0 0001392,0.00001453,-0.00001054,0.00003053,0.00001196,-0.00004165,-0.00 000107,-0.00002129,0.00001707,-0.00007888,0.00000049,0.00009728,0.0000 2402,-0.00002999,-0.00002343,0.00001980,-0.00004011,0.00001981,0.00001 131,-0.00003004,0.00002363,0.00001989,-0.00004021,-0.00001994,0.000011 37,0.00001217,0.00004142,-0.00000128,-0.00002130,-0.00001704,-0.000078 77,0.00000055,-0.00009717,0.00002395|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 17:05:42 2016.