Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1892. 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 28-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3di ene_AM1_opt_freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.75432 1.82234 0.00003 C -0.38433 1.81659 0. C -1.8392 4.30643 -0.00172 C -2.50396 3.10851 -0.00069 H -2.30407 0.87002 0.00048 H 0.16518 0.86408 0.00131 H -2.38932 5.25871 -0.00268 H -3.60357 3.1087 -0.00087 C -0.32943 4.36956 -0.00125 H -0.02109 4.90539 0.87208 H -0.0204 4.90395 -0.87522 C 0.40873 3.06313 0.00008 H 1.02575 3.06332 0.87426 H 1.02725 3.06228 -0.87304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 estimate D2E/DX2 ! ! R2 R(1,4) 1.4887 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,12) 1.4774 estimate D2E/DX2 ! ! R6 R(3,4) 1.37 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,9) 1.5111 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5005 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.4762 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.7567 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.7671 estimate D2E/DX2 ! ! A4 A(1,2,6) 120.2213 estimate D2E/DX2 ! ! A5 A(1,2,12) 122.2243 estimate D2E/DX2 ! ! A6 A(6,2,12) 117.5543 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.958 estimate D2E/DX2 ! ! A8 A(4,3,9) 121.4219 estimate D2E/DX2 ! ! A9 A(7,3,9) 117.6201 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.7368 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.2453 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.0179 estimate D2E/DX2 ! ! A13 A(3,9,10) 108.0043 estimate D2E/DX2 ! ! A14 A(3,9,11) 108.0092 estimate D2E/DX2 ! ! A15 A(3,9,12) 117.0731 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.0688 estimate D2E/DX2 ! ! A18 A(11,9,12) 107.0661 estimate D2E/DX2 ! ! A19 A(2,12,9) 118.0676 estimate D2E/DX2 ! ! A20 A(2,12,13) 108.0424 estimate D2E/DX2 ! ! A21 A(2,12,14) 108.0334 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.5138 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.519 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9529 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 0.0373 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.0538 estimate D2E/DX2 ! ! D4 D(5,1,2,12) -179.9693 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.016 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9875 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9773 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0059 estimate D2E/DX2 ! ! D9 D(1,2,12,9) -0.0625 estimate D2E/DX2 ! ! D10 D(1,2,12,13) 120.7667 estimate D2E/DX2 ! ! D11 D(1,2,12,14) -120.8914 estimate D2E/DX2 ! ! D12 D(6,2,12,9) -179.9802 estimate D2E/DX2 ! ! D13 D(6,2,12,13) -59.151 estimate D2E/DX2 ! ! D14 D(6,2,12,14) 59.1909 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.9746 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0027 estimate D2E/DX2 ! ! D17 D(9,3,4,1) -0.0409 estimate D2E/DX2 ! ! D18 D(9,3,4,8) 179.9873 estimate D2E/DX2 ! ! D19 D(4,3,9,10) -120.8321 estimate D2E/DX2 ! ! D20 D(4,3,9,11) 120.86 estimate D2E/DX2 ! ! D21 D(4,3,9,12) 0.0138 estimate D2E/DX2 ! ! D22 D(7,3,9,10) 59.1529 estimate D2E/DX2 ! ! D23 D(7,3,9,11) -59.155 estimate D2E/DX2 ! ! D24 D(7,3,9,12) 179.9989 estimate D2E/DX2 ! ! D25 D(3,9,12,2) 0.0363 estimate D2E/DX2 ! ! D26 D(3,9,12,13) -121.5775 estimate D2E/DX2 ! ! D27 D(3,9,12,14) 121.6424 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 121.3725 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -0.2413 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0215 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -121.3041 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0822 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.302 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754316 1.822339 0.000030 2 6 0 -0.384328 1.816588 -0.000001 3 6 0 -1.839199 4.306425 -0.001724 4 6 0 -2.503962 3.108515 -0.000690 5 1 0 -2.304075 0.870022 0.000480 6 1 0 0.165180 0.864075 0.001314 7 1 0 -2.389321 5.258706 -0.002677 8 1 0 -3.603566 3.108698 -0.000870 9 6 0 -0.329426 4.369557 -0.001251 10 1 0 -0.021092 4.905394 0.872081 11 1 0 -0.020399 4.903953 -0.875221 12 6 0 0.408735 3.063135 0.000077 13 1 0 1.025749 3.063316 0.874259 14 1 0 1.027250 3.062281 -0.873043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370000 0.000000 3 C 2.485537 2.883737 0.000000 4 C 1.488697 2.482322 1.370000 0.000000 5 H 1.099610 2.140424 3.467705 2.247400 0.000000 6 H 2.145399 1.099655 3.983380 3.487382 2.469262 7 H 3.494547 3.983488 1.099761 2.153246 4.389513 8 H 2.252653 3.468868 2.132497 1.099604 2.588503 9 C 2.918670 2.553560 1.511092 2.513729 4.018207 10 H 3.642769 3.230045 2.104236 3.186714 4.717619 11 H 3.642647 3.229594 2.104298 3.186925 4.717481 12 C 2.493665 1.477439 2.568848 2.913051 3.488421 13 H 3.167501 2.075326 3.243546 3.636817 4.081881 14 H 3.168094 2.075212 3.244013 3.637663 4.082495 6 7 8 9 10 6 H 0.000000 7 H 5.083136 0.000000 8 H 4.386546 2.469196 0.000000 9 C 3.540204 2.243603 3.508527 0.000000 10 H 4.138259 2.549223 4.101741 1.070000 0.000000 11 H 4.138039 2.549309 4.102014 1.070000 1.747303 12 C 2.212506 3.556636 4.012560 1.500541 2.083041 13 H 2.517791 4.153487 4.711525 2.075881 2.118757 14 H 2.517891 4.153887 4.712462 2.075948 2.746186 11 12 13 14 11 H 0.000000 12 C 2.083006 0.000000 13 H 2.746461 1.070000 0.000000 14 H 2.118803 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.168506 0.922084 -0.000023 2 6 0 -0.101230 1.436545 -0.000411 3 6 0 0.324161 -1.415644 -0.000189 4 6 0 1.386489 -0.550567 0.000261 5 1 0 2.032797 1.601895 -0.000032 6 1 0 -0.257407 2.525053 0.000163 7 1 0 0.480993 -2.504165 -0.000401 8 1 0 2.407275 -0.959378 0.000364 9 6 0 -1.100948 -0.913185 -0.000066 10 1 0 -1.586335 -1.295468 0.873524 11 1 0 -1.586434 -1.295062 -0.873779 12 6 0 -1.300745 0.573995 0.000249 13 1 0 -1.873642 0.803719 0.874272 14 1 0 -1.874642 0.804048 -0.873031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0252712 4.9927707 2.5832652 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4185775207 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.433805716236E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.0021 ********************************************************************** 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) Virtual (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 -- -1.41093 -1.16450 -1.15334 -0.88287 -0.83047 Alpha occ. eigenvalues -- -0.63294 -0.61648 -0.59086 -0.54738 -0.51362 Alpha occ. eigenvalues -- -0.48876 -0.46469 -0.42952 -0.42380 -0.41256 Alpha occ. eigenvalues -- -0.31957 Alpha virt. eigenvalues -- 0.01551 0.07834 0.14047 0.14103 0.15332 Alpha virt. eigenvalues -- 0.15687 0.16198 0.16314 0.17831 0.18357 Alpha virt. eigenvalues -- 0.18972 0.19068 0.19348 0.21260 0.21326 Alpha virt. eigenvalues -- 0.22321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138183 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.160165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162572 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871114 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873951 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.872053 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871812 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.123884 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.915894 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.915253 0.000000 14 H 0.000000 0.915260 Mulliken charges: 1 1 C -0.138183 2 C -0.160165 3 C -0.162572 4 C -0.139517 5 H 0.128886 6 H 0.126049 7 H 0.127947 8 H 0.128188 9 C -0.123884 10 H 0.084110 11 H 0.084106 12 C -0.124451 13 H 0.084747 14 H 0.084740 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009297 2 C -0.034116 3 C -0.034625 4 C -0.011329 9 C 0.044332 12 C 0.045035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3873 Y= -0.0522 Z= 0.0008 Tot= 0.3908 N-N= 1.314185775207D+02 E-N=-2.207898745374D+02 KE=-2.019596596859D+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 0.018715180 0.030212288 -0.000027041 2 6 -0.047971939 0.001861767 0.000115847 3 6 0.002464282 -0.041703017 0.000070655 4 6 0.036059541 0.004905083 -0.000064184 5 1 -0.003161211 0.004848860 -0.000004600 6 1 0.001356924 0.001850909 -0.000047116 7 1 0.003687897 -0.001071780 0.000003989 8 1 0.002353040 -0.006275800 0.000011133 9 6 -0.053506243 -0.019104725 -0.000026353 10 1 0.008430597 0.024606695 0.030995070 11 1 0.008448103 0.024559036 -0.031029505 12 6 -0.031298377 -0.015626246 -0.000052165 13 1 0.027179883 -0.004524179 0.032020109 14 1 0.027242325 -0.004538891 -0.031965838 ------------------------------------------------------------------- Cartesian Forces: Max 0.053506243 RMS 0.020719898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042132271 RMS 0.013891970 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00767 0.01199 0.01269 0.01528 0.01680 Eigenvalues --- 0.01766 0.01998 0.03668 0.03766 0.05751 Eigenvalues --- 0.06021 0.09959 0.10209 0.10217 0.12709 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22141 0.30536 0.31500 0.33171 Eigenvalues --- 0.33709 0.33720 0.33725 0.33726 0.34229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48786 Eigenvalues --- 0.50224 RFO step: Lambda=-3.48272624D-02 EMin= 7.66565466D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.05054007 RMS(Int)= 0.00097161 Iteration 2 RMS(Cart)= 0.00126210 RMS(Int)= 0.00031095 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00031095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58892 -0.03784 0.00000 -0.07001 -0.07001 2.51892 R2 2.81323 -0.04213 0.00000 -0.11777 -0.11759 2.69564 R3 2.07796 -0.00262 0.00000 -0.00695 -0.00695 2.07101 R4 2.07805 -0.00093 0.00000 -0.00246 -0.00246 2.07559 R5 2.79196 0.00218 0.00000 0.00885 0.00867 2.80063 R6 2.58892 -0.03791 0.00000 -0.07118 -0.07100 2.51793 R7 2.07825 -0.00277 0.00000 -0.00736 -0.00736 2.07089 R8 2.85555 -0.02191 0.00000 -0.06035 -0.06033 2.79522 R9 2.07795 -0.00235 0.00000 -0.00625 -0.00625 2.07170 R10 2.02201 0.04005 0.00000 0.09712 0.09712 2.11913 R11 2.02201 0.04005 0.00000 0.09712 0.09712 2.11913 R12 2.83561 0.02594 0.00000 0.07733 0.07715 2.91276 R13 2.02201 0.04183 0.00000 0.10145 0.10145 2.12345 R14 2.02201 0.04184 0.00000 0.10145 0.10145 2.12346 A1 2.10271 0.00582 0.00000 0.01029 0.01037 2.11307 A2 2.09015 0.00245 0.00000 0.02203 0.02199 2.11214 A3 2.09033 -0.00827 0.00000 -0.03232 -0.03236 2.05797 A4 2.09826 -0.00015 0.00000 0.00157 0.00170 2.09996 A5 2.13322 0.00466 0.00000 0.01899 0.01871 2.15193 A6 2.05171 -0.00451 0.00000 -0.02055 -0.02041 2.03130 A7 2.11112 -0.00191 0.00000 -0.00222 -0.00227 2.10885 A8 2.11921 0.00934 0.00000 0.03242 0.03252 2.15173 A9 2.05286 -0.00743 0.00000 -0.03020 -0.03025 2.02261 A10 2.10726 0.00737 0.00000 0.01389 0.01415 2.12141 A11 2.09868 -0.01021 0.00000 -0.03999 -0.04012 2.05856 A12 2.07725 0.00283 0.00000 0.02610 0.02596 2.10322 A13 1.88503 0.00039 0.00000 -0.01282 -0.01239 1.87264 A14 1.88512 0.00038 0.00000 -0.01288 -0.01246 1.87266 A15 2.04331 -0.01146 0.00000 -0.03089 -0.03090 2.01241 A16 1.91063 -0.00353 0.00000 -0.01794 -0.01902 1.89162 A17 1.86870 0.00715 0.00000 0.03714 0.03682 1.90552 A18 1.86866 0.00717 0.00000 0.03722 0.03690 1.90556 A19 2.06067 -0.01574 0.00000 -0.04469 -0.04485 2.01582 A20 1.88570 0.00192 0.00000 -0.00604 -0.00538 1.88032 A21 1.88554 0.00195 0.00000 -0.00584 -0.00518 1.88036 A22 1.85902 0.00824 0.00000 0.03920 0.03892 1.89793 A23 1.85911 0.00822 0.00000 0.03911 0.03883 1.89794 A24 1.91063 -0.00441 0.00000 -0.02168 -0.02274 1.88790 D1 3.14077 0.00003 0.00000 0.00040 0.00040 3.14117 D2 0.00065 0.00000 0.00000 -0.00016 -0.00017 0.00049 D3 -0.00094 0.00002 0.00000 0.00031 0.00031 -0.00062 D4 -3.14106 -0.00001 0.00000 -0.00025 -0.00025 -3.14131 D5 0.00028 0.00000 0.00000 -0.00009 -0.00009 0.00019 D6 3.14137 0.00000 0.00000 0.00010 0.00010 3.14147 D7 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D8 -0.00010 0.00001 0.00000 0.00018 0.00018 0.00008 D9 -0.00109 0.00002 0.00000 0.00027 0.00027 -0.00082 D10 2.10778 0.00157 0.00000 0.01633 0.01643 2.12421 D11 -2.10995 -0.00154 0.00000 -0.01584 -0.01594 -2.12589 D12 -3.14125 -0.00001 0.00000 -0.00029 -0.00029 -3.14154 D13 -1.03238 0.00154 0.00000 0.01577 0.01587 -1.01651 D14 1.03308 -0.00157 0.00000 -0.01640 -0.01650 1.01657 D15 3.14115 0.00000 0.00000 0.00010 0.00011 3.14126 D16 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D17 -0.00071 0.00001 0.00000 0.00026 0.00026 -0.00045 D18 3.14137 0.00001 0.00000 0.00008 0.00008 3.14145 D19 -2.10892 -0.00189 0.00000 -0.01776 -0.01778 -2.12670 D20 2.10940 0.00187 0.00000 0.01746 0.01749 2.12689 D21 0.00024 -0.00001 0.00000 -0.00018 -0.00017 0.00007 D22 1.03241 -0.00188 0.00000 -0.01761 -0.01764 1.01478 D23 -1.03245 0.00188 0.00000 0.01761 0.01764 -1.01481 D24 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D25 0.00063 -0.00001 0.00000 -0.00011 -0.00011 0.00053 D26 -2.12193 0.00143 0.00000 0.00640 0.00690 -2.11503 D27 2.12306 -0.00143 0.00000 -0.00642 -0.00692 2.11614 D28 2.11835 -0.00157 0.00000 -0.00843 -0.00884 2.10950 D29 -0.00421 -0.00013 0.00000 -0.00193 -0.00184 -0.00605 D30 -2.04241 -0.00299 0.00000 -0.01474 -0.01566 -2.05807 D31 -2.11716 0.00155 0.00000 0.00823 0.00865 -2.10851 D32 2.04347 0.00300 0.00000 0.01474 0.01566 2.05912 D33 0.00527 0.00013 0.00000 0.00192 0.00184 0.00711 Item Value Threshold Converged? Maximum Force 0.042132 0.000450 NO RMS Force 0.013892 0.000300 NO Maximum Displacement 0.133506 0.001800 NO RMS Displacement 0.050863 0.001200 NO Predicted change in Energy=-1.904488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.752766 1.857618 0.000063 2 6 0 -0.420124 1.828776 0.000193 3 6 0 -1.824072 4.264693 -0.001638 4 6 0 -2.462341 3.095086 -0.000759 5 1 0 -2.337681 0.930827 0.000394 6 1 0 0.113694 0.868868 0.001228 7 1 0 -2.381091 5.208436 -0.002579 8 1 0 -3.558047 3.059050 -0.000944 9 6 0 -0.349804 4.384947 -0.001277 10 1 0 -0.063769 4.976042 0.907743 11 1 0 -0.063175 4.974530 -0.911092 12 6 0 0.420078 3.049625 0.000113 13 1 0 1.077439 3.012785 0.910708 14 1 0 1.078890 3.011720 -0.909392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332954 0.000000 3 C 2.408131 2.811541 0.000000 4 C 1.426472 2.402955 1.332429 0.000000 5 H 1.095933 2.117390 3.373197 2.167847 0.000000 6 H 2.112179 1.098356 3.909804 3.404704 2.452158 7 H 3.409220 3.907365 1.095866 2.114912 4.277831 8 H 2.168520 3.370480 2.111929 1.096299 2.453290 9 C 2.890622 2.557139 1.479165 2.475188 3.985299 10 H 3.660759 3.294832 2.105151 3.180648 4.728396 11 H 3.660609 3.294483 2.105169 3.180725 4.728184 12 C 2.478332 1.482030 2.551981 2.882778 3.477721 13 H 3.189630 2.115091 3.289136 3.656171 4.101983 14 H 3.190194 2.115124 3.289552 3.656896 4.102535 6 7 8 9 10 6 H 0.000000 7 H 5.005578 0.000000 8 H 4.275346 2.450529 0.000000 9 C 3.546498 2.191862 3.471430 0.000000 10 H 4.209767 2.500535 4.087854 1.121395 0.000000 11 H 4.209521 2.500568 4.087978 1.121395 1.818836 12 C 2.202175 3.536526 3.978137 1.541365 2.183800 13 H 2.520385 4.197189 4.724508 2.179809 2.270846 14 H 2.520446 4.197539 4.725327 2.179815 2.909675 11 12 13 14 11 H 0.000000 12 C 2.183824 0.000000 13 H 2.910051 1.123682 0.000000 14 H 2.270889 1.123686 1.820101 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321063 0.615592 -0.000012 2 6 0 0.237843 1.392380 -0.000284 3 6 0 0.019809 -1.410694 -0.000102 4 6 0 1.207294 -0.806336 0.000187 5 1 0 2.327328 1.049757 -0.000125 6 1 0 0.339791 2.485995 -0.000037 7 1 0 -0.053864 -2.504080 -0.000260 8 1 0 2.131685 -1.395719 0.000294 9 6 0 -1.264507 -0.676895 -0.000086 10 1 0 -1.834372 -1.002324 0.909241 11 1 0 -1.834254 -1.002027 -0.909594 12 6 0 -1.145204 0.859845 0.000200 13 1 0 -1.666630 1.262317 0.910581 14 1 0 -1.667473 1.262729 -0.909519 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1539790 5.0607785 2.6425702 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8316792704 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993951 0.000007 0.000005 0.109824 Ang= 12.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.293545017464E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0015 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 -0.002873680 -0.015233559 -0.000005543 2 6 0.013005326 0.000499353 0.000071188 3 6 0.006348207 0.009413388 0.000010866 4 6 -0.017381648 0.005459181 -0.000031549 5 1 -0.003127362 -0.003261215 0.000004314 6 1 0.003535158 -0.000713044 -0.000026018 7 1 -0.000808739 0.004373337 -0.000001131 8 1 -0.004504724 -0.001579448 0.000004190 9 6 0.004096504 -0.012066160 0.000003524 10 1 0.002914414 0.001256610 -0.000018531 11 1 0.002913634 0.001254538 0.000017848 12 6 -0.006828798 0.008999365 -0.000034429 13 1 0.001357404 0.000796528 -0.001151092 14 1 0.001354305 0.000801128 0.001156365 ------------------------------------------------------------------- Cartesian Forces: Max 0.017381648 RMS 0.005486535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020087889 RMS 0.004359760 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.90D-02 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1433D-01 Trust test= 7.36D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01214 0.01281 0.01541 0.01702 Eigenvalues --- 0.01770 0.02021 0.03768 0.03861 0.05681 Eigenvalues --- 0.05962 0.09882 0.09982 0.10082 0.12484 Eigenvalues --- 0.15763 0.16000 0.16000 0.16031 0.21878 Eigenvalues --- 0.22009 0.22055 0.30422 0.32436 0.32995 Eigenvalues --- 0.33709 0.33721 0.33725 0.33761 0.34125 Eigenvalues --- 0.37205 0.37230 0.37230 0.39881 0.48759 Eigenvalues --- 0.61117 RFO step: Lambda=-1.91842739D-03 EMin= 7.67438077D-03 Quartic linear search produced a step of -0.15483. Iteration 1 RMS(Cart)= 0.01620617 RMS(Int)= 0.00012434 Iteration 2 RMS(Cart)= 0.00014191 RMS(Int)= 0.00003829 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51892 0.01674 0.01084 0.01327 0.02411 2.54303 R2 2.69564 0.02009 0.01821 0.02711 0.04531 2.74096 R3 2.07101 0.00443 0.00108 0.00945 0.01053 2.08154 R4 2.07559 0.00234 0.00038 0.00528 0.00566 2.08125 R5 2.80063 0.00156 -0.00134 0.00417 0.00283 2.80346 R6 2.51793 0.01682 0.01099 0.01331 0.02429 2.54222 R7 2.07089 0.00418 0.00114 0.00875 0.00988 2.08077 R8 2.79522 0.00550 0.00934 -0.00044 0.00890 2.80411 R9 2.07170 0.00455 0.00097 0.00993 0.01090 2.08260 R10 2.11913 0.00139 -0.01504 0.02493 0.00990 2.12903 R11 2.11913 0.00139 -0.01504 0.02493 0.00989 2.12902 R12 2.91276 -0.00985 -0.01194 -0.01172 -0.02366 2.88910 R13 2.12345 -0.00016 -0.01571 0.02239 0.00669 2.13014 R14 2.12346 -0.00017 -0.01571 0.02239 0.00668 2.13014 A1 2.11307 -0.00390 -0.00161 -0.00568 -0.00726 2.10582 A2 2.11214 0.00289 -0.00341 0.01428 0.01086 2.12301 A3 2.05797 0.00101 0.00501 -0.00860 -0.00361 2.05436 A4 2.09996 0.00258 -0.00026 0.01484 0.01456 2.11452 A5 2.15193 0.00053 -0.00290 0.00535 0.00249 2.15441 A6 2.03130 -0.00311 0.00316 -0.02019 -0.01705 2.01425 A7 2.10885 0.00157 0.00035 0.00799 0.00833 2.11718 A8 2.15173 0.00003 -0.00503 0.00726 0.00225 2.15398 A9 2.02261 -0.00159 0.00468 -0.01525 -0.01058 2.01203 A10 2.12141 -0.00588 -0.00219 -0.01204 -0.01421 2.10720 A11 2.05856 0.00146 0.00621 -0.00968 -0.00348 2.05508 A12 2.10322 0.00442 -0.00402 0.02172 0.01769 2.12091 A13 1.87264 0.00010 0.00192 0.00959 0.01147 1.88410 A14 1.87266 0.00009 0.00193 0.00956 0.01145 1.88411 A15 2.01241 0.00470 0.00478 0.00513 0.00987 2.02227 A16 1.89162 -0.00041 0.00294 -0.02282 -0.01986 1.87176 A17 1.90552 -0.00232 -0.00570 -0.00166 -0.00744 1.89808 A18 1.90556 -0.00232 -0.00571 -0.00163 -0.00742 1.89814 A19 2.01582 0.00452 0.00694 -0.00001 0.00688 2.02270 A20 1.88032 -0.00065 0.00083 0.00410 0.00483 1.88515 A21 1.88036 -0.00064 0.00080 0.00421 0.00490 1.88526 A22 1.89793 -0.00151 -0.00603 0.00560 -0.00041 1.89752 A23 1.89794 -0.00151 -0.00601 0.00558 -0.00042 1.89752 A24 1.88790 -0.00045 0.00352 -0.02143 -0.01776 1.87014 D1 3.14117 0.00001 -0.00006 0.00067 0.00062 -3.14139 D2 0.00049 -0.00001 0.00003 -0.00045 -0.00042 0.00007 D3 -0.00062 0.00001 -0.00005 0.00067 0.00063 0.00001 D4 -3.14131 -0.00001 0.00004 -0.00044 -0.00041 3.14147 D5 0.00019 0.00000 0.00001 -0.00012 -0.00010 0.00009 D6 3.14147 0.00000 -0.00002 0.00030 0.00028 -3.14143 D7 -3.14121 -0.00001 0.00000 -0.00012 -0.00012 -3.14132 D8 0.00008 0.00000 -0.00003 0.00029 0.00026 0.00034 D9 -0.00082 0.00001 -0.00004 0.00053 0.00049 -0.00033 D10 2.12421 0.00060 -0.00254 0.01090 0.00835 2.13256 D11 -2.12589 -0.00058 0.00247 -0.00988 -0.00741 -2.13331 D12 -3.14154 -0.00001 0.00005 -0.00056 -0.00050 3.14114 D13 -1.01651 0.00058 -0.00246 0.00981 0.00735 -1.00916 D14 1.01657 -0.00060 0.00255 -0.01097 -0.00841 1.00816 D15 3.14126 0.00001 -0.00002 0.00025 0.00023 3.14148 D16 -0.00002 0.00000 0.00001 -0.00017 -0.00016 -0.00019 D17 -0.00045 0.00001 -0.00004 0.00055 0.00051 0.00005 D18 3.14145 0.00000 -0.00001 0.00013 0.00012 3.14157 D19 -2.12670 -0.00019 0.00275 -0.00885 -0.00613 -2.13283 D20 2.12689 0.00019 -0.00271 0.00805 0.00538 2.13227 D21 0.00007 0.00000 0.00003 -0.00041 -0.00038 -0.00032 D22 1.01478 -0.00019 0.00273 -0.00856 -0.00586 1.00891 D23 -1.01481 0.00019 -0.00273 0.00834 0.00564 -1.00917 D24 3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14143 D25 0.00053 0.00000 0.00002 -0.00012 -0.00010 0.00043 D26 -2.11503 -0.00111 -0.00107 -0.00973 -0.01087 -2.12589 D27 2.11614 0.00111 0.00107 0.00962 0.01076 2.12690 D28 2.10950 0.00160 0.00137 0.01464 0.01601 2.12552 D29 -0.00605 0.00049 0.00028 0.00502 0.00524 -0.00081 D30 -2.05807 0.00271 0.00242 0.02437 0.02687 -2.03120 D31 -2.10851 -0.00160 -0.00134 -0.01486 -0.01620 -2.12470 D32 2.05912 -0.00271 -0.00242 -0.02447 -0.02697 2.03216 D33 0.00711 -0.00049 -0.00028 -0.00512 -0.00534 0.00177 Item Value Threshold Converged? Maximum Force 0.020088 0.000450 NO RMS Force 0.004360 0.000300 NO Maximum Displacement 0.058107 0.001800 NO RMS Displacement 0.016200 0.001200 NO Predicted change in Energy=-1.454879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.762475 1.840801 0.000088 2 6 0 -0.416851 1.825302 0.000549 3 6 0 -1.829790 4.270499 -0.001522 4 6 0 -2.487579 3.096999 -0.000925 5 1 0 -2.351056 0.909733 0.000282 6 1 0 0.142016 0.876283 0.001130 7 1 0 -2.370696 5.229579 -0.002393 8 1 0 -3.588796 3.053786 -0.001110 9 6 0 -0.349791 4.377665 -0.001273 10 1 0 -0.044906 4.972987 0.905335 11 1 0 -0.044480 4.971340 -0.908815 12 6 0 0.414843 3.053772 0.000158 13 1 0 1.082787 3.022758 0.907636 14 1 0 1.084005 3.021499 -0.906377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345714 0.000000 3 C 2.430631 2.824073 0.000000 4 C 1.450451 2.430047 1.345284 0.000000 5 H 1.101506 2.139957 3.400951 2.191522 0.000000 6 H 2.134803 1.101349 3.925396 3.441853 2.493297 7 H 3.442928 3.925127 1.101097 2.135782 4.319891 8 H 2.192438 3.401531 2.138806 1.102065 2.475675 9 C 2.903680 2.553244 1.483874 2.492036 4.003950 10 H 3.685119 3.296194 2.121718 3.210496 4.758936 11 H 3.684819 3.295930 2.121719 3.210320 4.758509 12 C 2.492391 1.483527 2.553196 2.902744 3.499585 13 H 3.211881 2.122645 3.296442 3.684902 4.132728 14 H 3.212191 2.122726 3.296811 3.685343 4.132944 6 7 8 9 10 6 H 0.000000 7 H 5.026422 0.000000 8 H 4.319779 2.493561 0.000000 9 C 3.535754 2.193129 3.499115 0.000000 10 H 4.199465 2.509802 4.130875 1.126632 0.000000 11 H 4.199080 2.509894 4.130753 1.126631 1.814150 12 C 2.194514 3.534597 4.003640 1.528844 2.171198 13 H 2.512799 4.198184 4.759251 2.171213 2.252795 14 H 2.512541 4.198543 4.759792 2.171214 2.892239 11 12 13 14 11 H 0.000000 12 C 2.171239 0.000000 13 H 2.892610 1.127221 0.000000 14 H 2.252857 1.127219 1.814014 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284247 0.721149 -0.000028 2 6 0 0.129158 1.411595 -0.000029 3 6 0 0.119917 -1.412464 0.000037 4 6 0 1.278824 -0.729292 0.000057 5 1 0 2.261365 1.229632 -0.000269 6 1 0 0.123685 2.512930 -0.000280 7 1 0 0.104805 -2.513457 -0.000001 8 1 0 2.252237 -1.246026 0.000211 9 6 0 -1.213017 -0.760414 -0.000138 10 1 0 -1.775987 -1.120802 0.906772 11 1 0 -1.775623 -1.120536 -0.907378 12 6 0 -1.207696 0.768420 0.000137 13 1 0 -1.769280 1.131984 0.907370 14 1 0 -1.769794 1.132313 -0.906644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1177282 4.9959659 2.6148213 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4285846459 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999328 0.000001 0.000009 -0.036651 Ang= 4.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.280958996099E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0014 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 0.003383497 0.002088414 -0.000012302 2 6 -0.004412373 0.001741562 -0.000018578 3 6 0.000073130 -0.004433474 -0.000008663 4 6 0.002566055 0.001743798 0.000013192 5 1 0.000343598 0.001373374 0.000005759 6 1 0.000081387 0.000482492 0.000006436 7 1 0.000156514 -0.000163768 0.000004512 8 1 0.001665243 -0.000544966 -0.000002662 9 6 0.000026682 -0.004381021 0.000008937 10 1 -0.000037151 -0.000050000 -0.001646227 11 1 -0.000038628 -0.000049946 0.001644708 12 6 -0.003124384 0.002408543 0.000003773 13 1 -0.000337647 -0.000107004 -0.001864022 14 1 -0.000345924 -0.000108005 0.001865138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004433474 RMS 0.001692800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635594 RMS 0.001361119 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.26D-03 DEPred=-1.45D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.92D-02 DXNew= 8.4853D-01 2.9759D-01 Trust test= 8.65D-01 RLast= 9.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01215 0.01282 0.01550 0.01710 Eigenvalues --- 0.01775 0.02025 0.03693 0.03803 0.05454 Eigenvalues --- 0.05710 0.09938 0.10078 0.10170 0.12576 Eigenvalues --- 0.15088 0.16000 0.16003 0.16040 0.21741 Eigenvalues --- 0.22010 0.22031 0.29067 0.31280 0.33637 Eigenvalues --- 0.33692 0.33719 0.33725 0.34001 0.37192 Eigenvalues --- 0.37230 0.37230 0.38322 0.39749 0.48740 Eigenvalues --- 0.75498 RFO step: Lambda=-2.41600026D-04 EMin= 7.66645636D-03 Quartic linear search produced a step of -0.10900. Iteration 1 RMS(Cart)= 0.00431256 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54303 -0.00564 -0.00263 -0.00444 -0.00707 2.53596 R2 2.74096 -0.00395 -0.00494 -0.00030 -0.00524 2.73571 R3 2.08154 -0.00134 -0.00115 -0.00117 -0.00232 2.07922 R4 2.08125 -0.00037 -0.00062 0.00028 -0.00034 2.08091 R5 2.80346 -0.00258 -0.00031 -0.00593 -0.00624 2.79722 R6 2.54222 -0.00520 -0.00265 -0.00357 -0.00623 2.53599 R7 2.08077 -0.00022 -0.00108 0.00163 0.00056 2.08133 R8 2.80411 -0.00255 -0.00097 -0.00512 -0.00609 2.79803 R9 2.08260 -0.00164 -0.00119 -0.00187 -0.00306 2.07954 R10 2.12903 -0.00136 -0.00108 -0.00105 -0.00213 2.12690 R11 2.12902 -0.00136 -0.00108 -0.00105 -0.00213 2.12689 R12 2.88910 -0.00508 0.00258 -0.01916 -0.01657 2.87253 R13 2.13014 -0.00170 -0.00073 -0.00257 -0.00330 2.12684 R14 2.13014 -0.00170 -0.00073 -0.00258 -0.00331 2.12683 A1 2.10582 0.00030 0.00079 -0.00109 -0.00030 2.10551 A2 2.12301 0.00031 -0.00118 0.00464 0.00346 2.12646 A3 2.05436 -0.00061 0.00039 -0.00355 -0.00315 2.05121 A4 2.11452 0.00028 -0.00159 0.00512 0.00354 2.11806 A5 2.15441 0.00010 -0.00027 0.00030 0.00003 2.15445 A6 2.01425 -0.00038 0.00186 -0.00543 -0.00357 2.01068 A7 2.11718 0.00001 -0.00091 0.00213 0.00122 2.11840 A8 2.15398 0.00009 -0.00024 0.00050 0.00026 2.15423 A9 2.01203 -0.00010 0.00115 -0.00263 -0.00148 2.01055 A10 2.10720 0.00005 0.00155 -0.00350 -0.00196 2.10523 A11 2.05508 -0.00066 0.00038 -0.00403 -0.00364 2.05143 A12 2.12091 0.00061 -0.00193 0.00753 0.00561 2.12652 A13 1.88410 0.00016 -0.00125 0.00417 0.00291 1.88702 A14 1.88411 0.00016 -0.00125 0.00416 0.00290 1.88701 A15 2.02227 -0.00029 -0.00108 0.00234 0.00127 2.02354 A16 1.87176 -0.00062 0.00216 -0.01254 -0.01036 1.86140 A17 1.89808 0.00027 0.00081 0.00027 0.00109 1.89917 A18 1.89814 0.00027 0.00081 0.00026 0.00107 1.89921 A19 2.02270 -0.00026 -0.00075 0.00145 0.00071 2.02341 A20 1.88515 0.00007 -0.00053 0.00199 0.00146 1.88661 A21 1.88526 0.00007 -0.00053 0.00193 0.00139 1.88666 A22 1.89752 0.00032 0.00005 0.00228 0.00232 1.89984 A23 1.89752 0.00032 0.00005 0.00227 0.00231 1.89983 A24 1.87014 -0.00057 0.00194 -0.01112 -0.00918 1.86096 D1 -3.14139 0.00000 -0.00007 -0.00014 -0.00021 3.14158 D2 0.00007 0.00000 0.00005 -0.00007 -0.00003 0.00004 D3 0.00001 0.00000 -0.00007 0.00012 0.00005 0.00006 D4 3.14147 0.00000 0.00004 0.00019 0.00023 -3.14149 D5 0.00009 0.00000 0.00001 0.00011 0.00012 0.00021 D6 -3.14143 0.00000 -0.00003 0.00005 0.00002 -3.14141 D7 -3.14132 0.00000 0.00001 -0.00014 -0.00013 -3.14145 D8 0.00034 0.00000 -0.00003 -0.00020 -0.00023 0.00011 D9 -0.00033 0.00000 -0.00005 -0.00001 -0.00006 -0.00039 D10 2.13256 0.00030 -0.00091 0.00552 0.00461 2.13717 D11 -2.13331 -0.00030 0.00081 -0.00548 -0.00467 -2.13797 D12 3.14114 0.00000 0.00005 0.00006 0.00011 3.14125 D13 -1.00916 0.00030 -0.00080 0.00558 0.00478 -1.00438 D14 1.00816 -0.00030 0.00092 -0.00542 -0.00450 1.00366 D15 3.14148 0.00000 -0.00002 0.00006 0.00004 3.14152 D16 -0.00019 0.00000 0.00002 0.00012 0.00014 -0.00004 D17 0.00005 0.00000 -0.00006 -0.00006 -0.00012 -0.00006 D18 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D19 -2.13283 -0.00028 0.00067 -0.00523 -0.00456 -2.13739 D20 2.13227 0.00028 -0.00059 0.00516 0.00457 2.13685 D21 -0.00032 0.00000 0.00004 -0.00002 0.00002 -0.00029 D22 1.00891 -0.00028 0.00064 -0.00535 -0.00471 1.00421 D23 -1.00917 0.00028 -0.00062 0.00504 0.00443 -1.00474 D24 3.14143 0.00000 0.00001 -0.00014 -0.00012 3.14131 D25 0.00043 0.00000 0.00001 0.00005 0.00006 0.00049 D26 -2.12589 -0.00017 0.00118 -0.00536 -0.00417 -2.13007 D27 2.12690 0.00016 -0.00117 0.00538 0.00421 2.13110 D28 2.12552 0.00023 -0.00175 0.00738 0.00565 2.13116 D29 -0.00081 0.00006 -0.00057 0.00198 0.00141 0.00060 D30 -2.03120 0.00039 -0.00293 0.01271 0.00979 -2.02141 D31 -2.12470 -0.00022 0.00177 -0.00725 -0.00549 -2.13019 D32 2.03216 -0.00039 0.00294 -0.01265 -0.00973 2.02243 D33 0.00177 -0.00006 0.00058 -0.00192 -0.00134 0.00042 Item Value Threshold Converged? Maximum Force 0.005636 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.012192 0.001800 NO RMS Displacement 0.004319 0.001200 NO Predicted change in Energy=-1.418053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761624 1.843480 -0.000008 2 6 0 -0.419727 1.829148 0.000469 3 6 0 -1.828159 4.266576 -0.001544 4 6 0 -2.486009 3.096888 -0.000920 5 1 0 -2.351981 0.914992 0.000338 6 1 0 0.143195 0.882735 0.001172 7 1 0 -2.366666 5.227342 -0.002306 8 1 0 -3.585418 3.049145 -0.001104 9 6 0 -0.351249 4.371778 -0.001278 10 1 0 -0.043126 4.969966 0.900938 11 1 0 -0.042694 4.968283 -0.904459 12 6 0 0.409130 3.055553 0.000161 13 1 0 1.080155 3.024179 0.903177 14 1 0 1.081404 3.022939 -0.901872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341974 0.000000 3 C 2.424010 2.815091 0.000000 4 C 1.447676 2.424188 1.341990 0.000000 5 H 1.100278 2.137590 3.392271 2.186008 0.000000 6 H 2.133393 1.101172 3.916200 3.437323 2.495385 7 H 3.437529 3.916414 1.101391 2.133795 4.312375 8 H 2.186288 3.392638 2.137778 1.100445 2.464949 9 C 2.895073 2.543552 1.480652 2.486472 3.994033 10 H 3.679654 3.288983 2.120277 3.207716 4.752336 11 H 3.679286 3.288650 2.120267 3.207536 4.751908 12 C 2.486221 1.480227 2.544021 2.895434 3.493671 13 H 3.207102 2.119582 3.289432 3.679702 4.128359 14 H 3.207381 2.119611 3.289800 3.680165 4.128627 6 7 8 9 10 6 H 0.000000 7 H 5.017472 0.000000 8 H 4.312295 2.495976 0.000000 9 C 3.523905 2.189497 3.494167 0.000000 10 H 4.189242 2.506179 4.129293 1.125506 0.000000 11 H 4.188846 2.506359 4.129168 1.125504 1.805398 12 C 2.189032 3.524446 3.994553 1.520075 2.163542 13 H 2.505453 4.189798 4.752465 2.164020 2.246743 14 H 2.505235 4.190203 4.753030 2.164008 2.881945 11 12 13 14 11 H 0.000000 12 C 2.163567 0.000000 13 H 2.882339 1.125476 0.000000 14 H 2.246768 1.125469 1.805050 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276308 0.728586 -0.000077 2 6 0 0.118968 1.407894 -0.000062 3 6 0 0.129860 -1.407176 0.000016 4 6 0 1.282014 -0.719078 0.000086 5 1 0 2.250026 1.240917 -0.000147 6 1 0 0.100811 2.508916 -0.000176 7 1 0 0.119698 -2.508520 0.000071 8 1 0 2.259777 -1.224013 0.000241 9 6 0 -1.204043 -0.764500 -0.000147 10 1 0 -1.768667 -1.129796 0.902361 11 1 0 -1.768272 -1.129462 -0.903036 12 6 0 -1.209767 0.755564 0.000163 13 1 0 -1.776440 1.116933 0.902932 14 1 0 -1.776973 1.117289 -0.902118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1513447 5.0157940 2.6281431 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6168893691 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000002 0.000000 -0.003559 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.279720817243E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0014 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 -0.000185771 -0.000416214 0.000007894 2 6 -0.000286379 -0.001254111 -0.000001103 3 6 -0.000944234 0.000524687 0.000002587 4 6 -0.000468664 0.000130003 -0.000004465 5 1 0.000046409 0.000231874 -0.000002976 6 1 -0.000036717 -0.000097392 0.000000164 7 1 -0.000019947 -0.000139104 0.000000613 8 1 0.000349802 -0.000079196 -0.000000689 9 6 0.000334013 0.000684993 0.000000196 10 1 -0.000169790 0.000481913 -0.000257206 11 1 -0.000169921 0.000481542 0.000254107 12 6 0.000865126 0.000059175 0.000001614 13 1 0.000342482 -0.000304353 -0.000204926 14 1 0.000343590 -0.000303816 0.000204190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254111 RMS 0.000377033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001977684 RMS 0.000352769 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-04 DEPred=-1.42D-04 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 8.4853D-01 1.0822D-01 Trust test= 8.73D-01 RLast= 3.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01215 0.01283 0.01552 0.01713 Eigenvalues --- 0.01776 0.02027 0.03668 0.03782 0.04729 Eigenvalues --- 0.05677 0.09955 0.10105 0.10146 0.12598 Eigenvalues --- 0.15174 0.16000 0.16002 0.16049 0.21889 Eigenvalues --- 0.22008 0.22015 0.30775 0.32845 0.33613 Eigenvalues --- 0.33689 0.33725 0.33734 0.34612 0.37192 Eigenvalues --- 0.37230 0.37230 0.39010 0.45258 0.48719 Eigenvalues --- 0.76757 RFO step: Lambda=-2.56321123D-05 EMin= 7.66522063D-03 Quartic linear search produced a step of -0.11074. Iteration 1 RMS(Cart)= 0.00227461 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53596 0.00028 0.00078 -0.00085 -0.00007 2.53590 R2 2.73571 0.00037 0.00058 0.00016 0.00074 2.73646 R3 2.07922 -0.00022 0.00026 -0.00103 -0.00077 2.07845 R4 2.08091 0.00006 0.00004 0.00012 0.00015 2.08107 R5 2.79722 0.00132 0.00069 0.00200 0.00269 2.79991 R6 2.53599 0.00025 0.00069 -0.00075 -0.00006 2.53594 R7 2.08133 -0.00011 -0.00006 -0.00013 -0.00020 2.08113 R8 2.79803 0.00094 0.00067 0.00141 0.00208 2.80011 R9 2.07954 -0.00035 0.00034 -0.00151 -0.00117 2.07837 R10 2.12690 0.00000 0.00024 -0.00056 -0.00032 2.12657 R11 2.12689 0.00000 0.00024 -0.00056 -0.00032 2.12657 R12 2.87253 0.00198 0.00184 0.00163 0.00347 2.87599 R13 2.12684 0.00005 0.00037 -0.00072 -0.00035 2.12649 R14 2.12683 0.00005 0.00037 -0.00072 -0.00035 2.12648 A1 2.10551 0.00025 0.00003 0.00076 0.00080 2.10631 A2 2.12646 -0.00004 -0.00038 0.00078 0.00040 2.12686 A3 2.05121 -0.00021 0.00035 -0.00154 -0.00119 2.05002 A4 2.11806 -0.00001 -0.00039 0.00067 0.00028 2.11834 A5 2.15445 -0.00014 0.00000 -0.00069 -0.00070 2.15375 A6 2.01068 0.00016 0.00040 0.00002 0.00042 2.01110 A7 2.11840 -0.00006 -0.00014 0.00005 -0.00008 2.11832 A8 2.15423 -0.00005 -0.00003 -0.00049 -0.00052 2.15371 A9 2.01055 0.00011 0.00016 0.00044 0.00061 2.01116 A10 2.10523 0.00035 0.00022 0.00068 0.00089 2.10613 A11 2.05143 -0.00027 0.00040 -0.00183 -0.00143 2.05000 A12 2.12652 -0.00008 -0.00062 0.00116 0.00054 2.12705 A13 1.88702 -0.00015 -0.00032 -0.00067 -0.00099 1.88603 A14 1.88701 -0.00015 -0.00032 -0.00068 -0.00100 1.88600 A15 2.02354 -0.00021 -0.00014 -0.00012 -0.00026 2.02328 A16 1.86140 -0.00034 0.00115 -0.00617 -0.00503 1.85637 A17 1.89917 0.00041 -0.00012 0.00349 0.00337 1.90255 A18 1.89921 0.00041 -0.00012 0.00347 0.00336 1.90256 A19 2.02341 -0.00020 -0.00008 -0.00013 -0.00021 2.02319 A20 1.88661 -0.00010 -0.00016 -0.00055 -0.00072 1.88589 A21 1.88666 -0.00010 -0.00015 -0.00057 -0.00072 1.88593 A22 1.89984 0.00034 -0.00026 0.00311 0.00285 1.90269 A23 1.89983 0.00034 -0.00026 0.00310 0.00285 1.90268 A24 1.86096 -0.00031 0.00102 -0.00556 -0.00455 1.85641 D1 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D2 0.00004 0.00000 0.00000 0.00002 0.00003 0.00006 D3 0.00006 0.00000 -0.00001 -0.00005 -0.00006 0.00000 D4 -3.14149 0.00000 -0.00003 -0.00003 -0.00005 -3.14154 D5 0.00021 0.00000 -0.00001 -0.00005 -0.00006 0.00015 D6 -3.14141 0.00000 0.00000 -0.00004 -0.00004 -3.14145 D7 -3.14145 0.00000 0.00001 0.00000 0.00001 -3.14144 D8 0.00011 0.00000 0.00003 0.00001 0.00003 0.00015 D9 -0.00039 0.00000 0.00001 -0.00001 -0.00001 -0.00039 D10 2.13717 0.00023 -0.00051 0.00354 0.00303 2.14020 D11 -2.13797 -0.00023 0.00052 -0.00354 -0.00303 -2.14100 D12 3.14125 0.00000 -0.00001 0.00001 0.00000 3.14125 D13 -1.00438 0.00023 -0.00053 0.00357 0.00303 -1.00134 D14 1.00366 -0.00023 0.00050 -0.00352 -0.00302 1.00064 D15 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D16 -0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00003 D17 -0.00006 0.00000 0.00001 0.00006 0.00008 0.00001 D18 3.14156 0.00000 0.00000 0.00005 0.00006 -3.14157 D19 -2.13739 -0.00028 0.00050 -0.00403 -0.00352 -2.14091 D20 2.13685 0.00028 -0.00051 0.00389 0.00338 2.14023 D21 -0.00029 0.00000 0.00000 -0.00005 -0.00005 -0.00034 D22 1.00421 -0.00028 0.00052 -0.00401 -0.00348 1.00072 D23 -1.00474 0.00028 -0.00049 0.00391 0.00342 -1.00132 D24 3.14131 0.00000 0.00001 -0.00003 -0.00002 3.14129 D25 0.00049 0.00000 -0.00001 0.00002 0.00002 0.00051 D26 -2.13007 0.00000 0.00046 -0.00160 -0.00114 -2.13121 D27 2.13110 0.00000 -0.00047 0.00162 0.00116 2.13226 D28 2.13116 -0.00002 -0.00063 0.00181 0.00118 2.13235 D29 0.00060 -0.00002 -0.00016 0.00018 0.00003 0.00063 D30 -2.02141 -0.00002 -0.00108 0.00341 0.00233 -2.01908 D31 -2.13019 0.00002 0.00061 -0.00173 -0.00112 -2.13132 D32 2.02243 0.00002 0.00108 -0.00336 -0.00228 2.02015 D33 0.00042 0.00002 0.00015 -0.00013 0.00002 0.00044 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.008092 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-1.467420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761675 1.843216 0.000011 2 6 0 -0.419826 1.827623 0.000481 3 6 0 -1.829117 4.267225 -0.001517 4 6 0 -2.486074 3.097071 -0.000930 5 1 0 -2.353055 0.915864 0.000311 6 1 0 0.142513 0.880769 0.001185 7 1 0 -2.368374 5.227452 -0.002265 8 1 0 -3.584801 3.047944 -0.001145 9 6 0 -0.351131 4.372842 -0.001276 10 1 0 -0.044472 4.974248 0.899084 11 1 0 -0.044079 4.972522 -0.902653 12 6 0 0.410125 3.055005 0.000168 13 1 0 1.082983 3.021234 0.901499 14 1 0 1.084213 3.019988 -0.900189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341939 0.000000 3 C 2.424947 2.817403 0.000000 4 C 1.448070 2.425053 1.341959 0.000000 5 H 1.099869 2.137447 3.392069 2.185259 0.000000 6 H 2.133597 1.101253 3.918598 3.438236 2.495815 7 H 3.438188 3.918632 1.101288 2.133630 4.311616 8 H 2.185214 3.392087 2.137539 1.099824 2.462309 9 C 2.896316 2.546147 1.481755 2.487082 3.994797 10 H 3.682456 3.293877 2.120359 3.208620 4.754769 11 H 3.682050 3.293513 2.120342 3.208390 4.754281 12 C 2.486995 1.481649 2.546307 2.896505 3.494437 13 H 3.208190 2.120136 3.293669 3.682160 4.129295 14 H 3.208462 2.120159 3.294040 3.682602 4.129534 6 7 8 9 10 6 H 0.000000 7 H 5.019782 0.000000 8 H 4.311557 2.495987 0.000000 9 C 3.526792 2.190806 3.494564 0.000000 10 H 4.194968 2.505407 4.129769 1.125334 0.000000 11 H 4.194542 2.505600 4.129580 1.125334 1.801738 12 C 2.190644 3.526979 3.994932 1.521909 2.167534 13 H 2.505322 4.194765 4.754334 2.167609 2.255089 14 H 2.505102 4.195178 4.754866 2.167595 2.886251 11 12 13 14 11 H 0.000000 12 C 2.167547 0.000000 13 H 2.886652 1.125290 0.000000 14 H 2.255091 1.125284 1.801689 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278249 0.725594 -0.000062 2 6 0 0.123263 1.408828 -0.000057 3 6 0 0.126857 -1.408573 0.000037 4 6 0 1.280168 -0.722475 0.000072 5 1 0 2.253550 1.234023 -0.000175 6 1 0 0.108551 2.509983 -0.000169 7 1 0 0.114894 -2.509796 0.000106 8 1 0 2.256780 -1.228283 0.000197 9 6 0 -1.206594 -0.762426 -0.000153 10 1 0 -1.772457 -1.129847 0.900501 11 1 0 -1.772002 -1.129492 -0.901238 12 6 0 -1.208515 0.759481 0.000161 13 1 0 -1.774687 1.125241 0.901241 14 1 0 -1.775197 1.125597 -0.900448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1435488 5.0134197 2.6251134 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815713487 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000001 0.001252 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.279581169767E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 1.0014 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 -0.000094112 0.000125316 -0.000000280 2 6 0.000092763 -0.000121548 0.000000284 3 6 -0.000003621 0.000154447 -0.000000034 4 6 0.000143456 -0.000130934 0.000000187 5 1 -0.000052615 -0.000051284 -0.000000241 6 1 -0.000047885 0.000058030 0.000000212 7 1 0.000050311 -0.000091460 0.000000524 8 1 -0.000093797 -0.000009427 -0.000000190 9 6 0.000059153 -0.000201191 0.000001372 10 1 0.000010510 0.000017653 0.000068227 11 1 0.000009997 0.000017839 -0.000069894 12 6 -0.000162186 0.000194469 0.000000549 13 1 0.000043290 0.000018960 0.000093976 14 1 0.000044736 0.000019130 -0.000094691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201191 RMS 0.000081832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188107 RMS 0.000042993 Search for a local minimum. Step number 5 out of a maximum of 81 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 5 DE= -1.40D-05 DEPred=-1.47D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.4853D-01 4.4670D-02 Trust test= 9.52D-01 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00767 0.01215 0.01283 0.01552 0.01714 Eigenvalues --- 0.01776 0.02028 0.03658 0.03772 0.04692 Eigenvalues --- 0.05661 0.09999 0.10107 0.10115 0.12604 Eigenvalues --- 0.15164 0.15995 0.16006 0.16014 0.21849 Eigenvalues --- 0.22000 0.22015 0.30773 0.32906 0.33493 Eigenvalues --- 0.33686 0.33717 0.33730 0.35847 0.37222 Eigenvalues --- 0.37230 0.37230 0.39751 0.45687 0.48726 Eigenvalues --- 0.76734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.18499886D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95223 0.04777 Iteration 1 RMS(Cart)= 0.00017238 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53590 0.00008 0.00000 0.00015 0.00015 2.53605 R2 2.73646 -0.00011 -0.00004 -0.00026 -0.00029 2.73616 R3 2.07845 0.00007 0.00004 0.00016 0.00019 2.07865 R4 2.08107 -0.00007 -0.00001 -0.00020 -0.00021 2.08086 R5 2.79991 0.00008 -0.00013 0.00040 0.00027 2.80018 R6 2.53594 0.00006 0.00000 0.00011 0.00011 2.53605 R7 2.08113 -0.00010 0.00001 -0.00031 -0.00030 2.08083 R8 2.80011 -0.00003 -0.00010 0.00005 -0.00005 2.80006 R9 2.07837 0.00009 0.00006 0.00020 0.00025 2.07862 R10 2.12657 0.00007 0.00002 0.00016 0.00018 2.12675 R11 2.12657 0.00007 0.00002 0.00017 0.00018 2.12676 R12 2.87599 -0.00019 -0.00017 -0.00030 -0.00047 2.87552 R13 2.12649 0.00010 0.00002 0.00025 0.00027 2.12676 R14 2.12648 0.00010 0.00002 0.00025 0.00027 2.12675 A1 2.10631 -0.00003 -0.00004 -0.00004 -0.00008 2.10623 A2 2.12686 0.00003 -0.00002 0.00017 0.00015 2.12701 A3 2.05002 0.00000 0.00006 -0.00013 -0.00007 2.04995 A4 2.11834 0.00000 -0.00001 -0.00002 -0.00004 2.11830 A5 2.15375 -0.00002 0.00003 -0.00012 -0.00008 2.15366 A6 2.01110 0.00002 -0.00002 0.00014 0.00012 2.01122 A7 2.11832 0.00000 0.00000 -0.00001 0.00000 2.11831 A8 2.15371 0.00000 0.00002 -0.00004 -0.00002 2.15369 A9 2.01116 0.00000 -0.00003 0.00005 0.00002 2.01118 A10 2.10613 0.00002 -0.00004 0.00013 0.00009 2.10622 A11 2.05000 -0.00001 0.00007 -0.00015 -0.00008 2.04992 A12 2.12705 0.00000 -0.00003 0.00002 -0.00001 2.12705 A13 1.88603 -0.00001 0.00005 -0.00011 -0.00007 1.88596 A14 1.88600 -0.00001 0.00005 -0.00012 -0.00007 1.88593 A15 2.02328 0.00002 0.00001 0.00001 0.00002 2.02330 A16 1.85637 0.00002 0.00024 -0.00005 0.00019 1.85656 A17 1.90255 -0.00001 -0.00016 0.00013 -0.00003 1.90252 A18 1.90256 -0.00001 -0.00016 0.00013 -0.00003 1.90254 A19 2.02319 0.00002 0.00001 0.00006 0.00007 2.02327 A20 1.88589 0.00001 0.00003 0.00003 0.00007 1.88596 A21 1.88593 0.00001 0.00003 0.00003 0.00007 1.88600 A22 1.90269 -0.00003 -0.00014 -0.00004 -0.00018 1.90252 A23 1.90268 -0.00003 -0.00014 -0.00004 -0.00018 1.90250 A24 1.85641 0.00002 0.00022 -0.00007 0.00015 1.85657 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D5 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D6 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D7 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D8 0.00015 0.00000 0.00000 0.00001 0.00000 0.00015 D9 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D10 2.14020 -0.00001 -0.00014 0.00002 -0.00012 2.14008 D11 -2.14100 0.00001 0.00014 -0.00002 0.00012 -2.14088 D12 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D13 -1.00134 -0.00001 -0.00014 0.00002 -0.00013 -1.00147 D14 1.00064 0.00001 0.00014 -0.00002 0.00012 1.00076 D15 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D16 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D17 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 D18 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D19 -2.14091 0.00001 0.00017 -0.00012 0.00005 -2.14087 D20 2.14023 -0.00001 -0.00016 0.00006 -0.00011 2.14012 D21 -0.00034 0.00000 0.00000 -0.00003 -0.00003 -0.00037 D22 1.00072 0.00001 0.00017 -0.00011 0.00005 1.00077 D23 -1.00132 -0.00001 -0.00016 0.00006 -0.00010 -1.00142 D24 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D25 0.00051 0.00000 0.00000 0.00002 0.00002 0.00053 D26 -2.13121 0.00000 0.00005 -0.00004 0.00002 -2.13119 D27 2.13226 0.00000 -0.00006 0.00008 0.00003 2.13229 D28 2.13235 0.00000 -0.00006 -0.00002 -0.00008 2.13227 D29 0.00063 -0.00001 0.00000 -0.00008 -0.00008 0.00055 D30 -2.01908 0.00000 -0.00011 0.00004 -0.00007 -2.01915 D31 -2.13132 0.00001 0.00005 0.00007 0.00012 -2.13119 D32 2.02015 0.00000 0.00011 0.00001 0.00012 2.02027 D33 0.00044 0.00001 0.00000 0.00013 0.00013 0.00057 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.853378D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4481 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0999 -DE/DX = 0.0001 ! ! R4 R(2,6) 1.1013 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.4816 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.1013 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.4818 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0998 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1253 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.1253 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.5219 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.1253 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.1253 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 120.6824 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8602 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.4573 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.372 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.4006 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.2274 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3706 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.3985 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.2309 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6722 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.4565 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8712 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.0613 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.06 -DE/DX = 0.0 ! ! A15 A(3,9,12) 115.9257 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.3624 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0079 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0089 -DE/DX = 0.0 ! ! A19 A(2,12,9) 115.9205 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.0538 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.0559 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0163 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0155 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3647 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 180.0007 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 0.0036 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -179.9969 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0083 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9921 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9912 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0084 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -0.0225 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 122.6245 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -122.6703 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 179.9803 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -57.3727 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 57.3326 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9981 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0016 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -179.9989 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -122.6654 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 122.6261 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -0.0198 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 57.3372 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -57.3713 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 179.9828 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 0.029 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -122.1094 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 122.1696 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 122.1744 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.036 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.685 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -122.1155 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.7461 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761675 1.843216 0.000011 2 6 0 -0.419826 1.827623 0.000481 3 6 0 -1.829117 4.267225 -0.001517 4 6 0 -2.486074 3.097071 -0.000930 5 1 0 -2.353055 0.915864 0.000311 6 1 0 0.142513 0.880769 0.001185 7 1 0 -2.368374 5.227452 -0.002265 8 1 0 -3.584801 3.047944 -0.001145 9 6 0 -0.351131 4.372842 -0.001276 10 1 0 -0.044472 4.974248 0.899084 11 1 0 -0.044079 4.972522 -0.902653 12 6 0 0.410125 3.055005 0.000168 13 1 0 1.082983 3.021234 0.901499 14 1 0 1.084213 3.019988 -0.900189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341939 0.000000 3 C 2.424947 2.817403 0.000000 4 C 1.448070 2.425053 1.341959 0.000000 5 H 1.099869 2.137447 3.392069 2.185259 0.000000 6 H 2.133597 1.101253 3.918598 3.438236 2.495815 7 H 3.438188 3.918632 1.101288 2.133630 4.311616 8 H 2.185214 3.392087 2.137539 1.099824 2.462309 9 C 2.896316 2.546147 1.481755 2.487082 3.994797 10 H 3.682456 3.293877 2.120359 3.208620 4.754769 11 H 3.682050 3.293513 2.120342 3.208390 4.754281 12 C 2.486995 1.481649 2.546307 2.896505 3.494437 13 H 3.208190 2.120136 3.293669 3.682160 4.129295 14 H 3.208462 2.120159 3.294040 3.682602 4.129534 6 7 8 9 10 6 H 0.000000 7 H 5.019782 0.000000 8 H 4.311557 2.495987 0.000000 9 C 3.526792 2.190806 3.494564 0.000000 10 H 4.194968 2.505407 4.129769 1.125334 0.000000 11 H 4.194542 2.505600 4.129580 1.125334 1.801738 12 C 2.190644 3.526979 3.994932 1.521909 2.167534 13 H 2.505322 4.194765 4.754334 2.167609 2.255089 14 H 2.505102 4.195178 4.754866 2.167595 2.886251 11 12 13 14 11 H 0.000000 12 C 2.167547 0.000000 13 H 2.886652 1.125290 0.000000 14 H 2.255091 1.125284 1.801689 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278249 0.725594 -0.000062 2 6 0 0.123263 1.408828 -0.000057 3 6 0 0.126857 -1.408573 0.000037 4 6 0 1.280168 -0.722475 0.000072 5 1 0 2.253550 1.234023 -0.000175 6 1 0 0.108551 2.509983 -0.000169 7 1 0 0.114894 -2.509796 0.000106 8 1 0 2.256780 -1.228283 0.000197 9 6 0 -1.206594 -0.762426 -0.000153 10 1 0 -1.772457 -1.129847 0.900501 11 1 0 -1.772002 -1.129492 -0.901238 12 6 0 -1.208515 0.759481 0.000161 13 1 0 -1.774687 1.125241 0.901241 14 1 0 -1.775197 1.125597 -0.900448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1435488 5.0134197 2.6251134 ********************************************************************** 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) Virtual (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 -- -1.41827 -1.15925 -1.15916 -0.87931 -0.83141 Alpha occ. eigenvalues -- -0.63817 -0.60796 -0.57506 -0.55090 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45803 -0.43050 -0.42036 -0.41927 Alpha occ. eigenvalues -- -0.32078 Alpha virt. eigenvalues -- 0.01696 0.08305 0.14064 0.14204 0.14628 Alpha virt. eigenvalues -- 0.15707 0.16137 0.16391 0.17319 0.17708 Alpha virt. eigenvalues -- 0.18067 0.19098 0.19315 0.21426 0.21476 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139197 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873045 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878284 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.878275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873023 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913859 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913854 0.000000 14 H 0.000000 0.913856 Mulliken charges: 1 1 C -0.139210 2 C -0.154045 3 C -0.154026 4 C -0.139197 5 H 0.126955 6 H 0.121716 7 H 0.121725 8 H 0.126977 9 C -0.127728 10 H 0.086140 11 H 0.086141 12 C -0.127738 13 H 0.086146 14 H 0.086144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012255 2 C -0.032329 3 C -0.032301 4 C -0.012219 9 C 0.044553 12 C 0.044552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= -0.0006 Z= 0.0000 Tot= 0.4558 N-N= 1.315815713487D+02 E-N=-2.211786537940D+02 KE=-2.018495258675D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RAM1|ZDO|C6H8|ZH2613|28-Jan-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.7616748644,1.8432161935,0.0000109517|C,-0.41982616 86,1.8276232102,0.0004807828|C,-1.8291165116,4.2672250083,-0.001516587 7|C,-2.4860744612,3.0970708585,-0.000929612|H,-2.3530551578,0.91586424 77,0.0003108429|H,0.1425130186,0.8807691453,0.0011852465|H,-2.36837384 75,5.2274518554,-0.0022654239|H,-3.584801043,3.0479437965,-0.001144882 3|C,-0.3511305424,4.3728422444,-0.0012760412|H,-0.0444719342,4.9742482 048,0.8990844077|H,-0.0440789504,4.9725223363,-0.9026530899|C,0.410124 5793,3.0550052796,0.0001677969|H,1.0829833052,3.0212337507,0.901498656 4|H,1.0842126879,3.0199883787,-0.900189448||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0279581|RMSD=7.317e-009|RMSF=8.183e-005|Dipole=0.1552783 ,0.089703,-0.0000053|PG=C01 [X(C6H8)]||@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. 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 Jan 28 12:13:10 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7616748644,1.8432161935,0.0000109517 C,0,-0.4198261686,1.8276232102,0.0004807828 C,0,-1.8291165116,4.2672250083,-0.0015165877 C,0,-2.4860744612,3.0970708585,-0.000929612 H,0,-2.3530551578,0.9158642477,0.0003108429 H,0,0.1425130186,0.8807691453,0.0011852465 H,0,-2.3683738475,5.2274518554,-0.0022654239 H,0,-3.584801043,3.0479437965,-0.0011448823 C,0,-0.3511305424,4.3728422444,-0.0012760412 H,0,-0.0444719342,4.9742482048,0.8990844077 H,0,-0.0440789504,4.9725223363,-0.9026530899 C,0,0.4101245793,3.0550052796,0.0001677969 H,0,1.0829833052,3.0212337507,0.9014986564 H,0,1.0842126879,3.0199883787,-0.900189448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4481 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0999 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4816 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.342 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1013 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4818 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1253 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1253 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5219 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1253 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1253 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6824 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.8602 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.4573 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.372 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 123.4006 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 115.2274 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.3706 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 123.3985 calculate D2E/DX2 analytically ! ! A9 A(7,3,9) 115.2309 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.6722 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.4565 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8712 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 108.0613 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 108.06 calculate D2E/DX2 analytically ! ! A15 A(3,9,12) 115.9257 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.3624 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0079 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.0089 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 115.9205 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 108.0538 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 108.0559 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.0163 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.0155 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.3647 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9993 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 0.0036 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0002 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,12) -179.9969 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0083 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.9921 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.9912 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.0084 calculate D2E/DX2 analytically ! ! D9 D(1,2,12,9) -0.0225 calculate D2E/DX2 analytically ! ! D10 D(1,2,12,13) 122.6245 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,14) -122.6703 calculate D2E/DX2 analytically ! ! D12 D(6,2,12,9) 179.9803 calculate D2E/DX2 analytically ! ! D13 D(6,2,12,13) -57.3727 calculate D2E/DX2 analytically ! ! D14 D(6,2,12,14) 57.3326 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) 179.9981 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,8) -0.0016 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,1) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,8) -179.9989 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) -122.6654 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) 122.6261 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,12) -0.0198 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,10) 57.3372 calculate D2E/DX2 analytically ! ! D23 D(7,3,9,11) -57.3713 calculate D2E/DX2 analytically ! ! D24 D(7,3,9,12) 179.9828 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,2) 0.029 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,13) -122.1094 calculate D2E/DX2 analytically ! ! D27 D(3,9,12,14) 122.1696 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 122.1744 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 0.036 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -115.685 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -122.1155 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 115.7461 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 0.0251 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 -1.761675 1.843216 0.000011 2 6 0 -0.419826 1.827623 0.000481 3 6 0 -1.829117 4.267225 -0.001517 4 6 0 -2.486074 3.097071 -0.000930 5 1 0 -2.353055 0.915864 0.000311 6 1 0 0.142513 0.880769 0.001185 7 1 0 -2.368374 5.227452 -0.002265 8 1 0 -3.584801 3.047944 -0.001145 9 6 0 -0.351131 4.372842 -0.001276 10 1 0 -0.044472 4.974248 0.899084 11 1 0 -0.044079 4.972522 -0.902653 12 6 0 0.410125 3.055005 0.000168 13 1 0 1.082983 3.021234 0.901499 14 1 0 1.084213 3.019988 -0.900189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341939 0.000000 3 C 2.424947 2.817403 0.000000 4 C 1.448070 2.425053 1.341959 0.000000 5 H 1.099869 2.137447 3.392069 2.185259 0.000000 6 H 2.133597 1.101253 3.918598 3.438236 2.495815 7 H 3.438188 3.918632 1.101288 2.133630 4.311616 8 H 2.185214 3.392087 2.137539 1.099824 2.462309 9 C 2.896316 2.546147 1.481755 2.487082 3.994797 10 H 3.682456 3.293877 2.120359 3.208620 4.754769 11 H 3.682050 3.293513 2.120342 3.208390 4.754281 12 C 2.486995 1.481649 2.546307 2.896505 3.494437 13 H 3.208190 2.120136 3.293669 3.682160 4.129295 14 H 3.208462 2.120159 3.294040 3.682602 4.129534 6 7 8 9 10 6 H 0.000000 7 H 5.019782 0.000000 8 H 4.311557 2.495987 0.000000 9 C 3.526792 2.190806 3.494564 0.000000 10 H 4.194968 2.505407 4.129769 1.125334 0.000000 11 H 4.194542 2.505600 4.129580 1.125334 1.801738 12 C 2.190644 3.526979 3.994932 1.521909 2.167534 13 H 2.505322 4.194765 4.754334 2.167609 2.255089 14 H 2.505102 4.195178 4.754866 2.167595 2.886251 11 12 13 14 11 H 0.000000 12 C 2.167547 0.000000 13 H 2.886652 1.125290 0.000000 14 H 2.255091 1.125284 1.801689 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278249 0.725594 -0.000062 2 6 0 0.123263 1.408828 -0.000057 3 6 0 0.126857 -1.408573 0.000037 4 6 0 1.280168 -0.722475 0.000072 5 1 0 2.253550 1.234023 -0.000175 6 1 0 0.108551 2.509983 -0.000169 7 1 0 0.114894 -2.509796 0.000106 8 1 0 2.256780 -1.228283 0.000197 9 6 0 -1.206594 -0.762426 -0.000153 10 1 0 -1.772457 -1.129847 0.900501 11 1 0 -1.772002 -1.129492 -0.901238 12 6 0 -1.208515 0.759481 0.000161 13 1 0 -1.774687 1.125241 0.901241 14 1 0 -1.775197 1.125597 -0.900448 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1435488 5.0134197 2.6251134 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815713487 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\cyclohexa1-3diene_AM1_opt_freq.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=893396. 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) = 0.279581169763E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.11D-01 Max=3.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.61D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.94D-03 Max=2.43D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.57D-04 Max=3.20D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.02D-05 Max=3.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.62D-06 Max=3.97D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 39 RMS=8.01D-07 Max=3.89D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 5 RMS=7.84D-08 Max=3.39D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=5.79D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.48D-09 Max=7.78D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.52 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) Virtual (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 -- -1.41827 -1.15925 -1.15916 -0.87931 -0.83141 Alpha occ. eigenvalues -- -0.63817 -0.60796 -0.57506 -0.55090 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45803 -0.43050 -0.42036 -0.41927 Alpha occ. eigenvalues -- -0.32078 Alpha virt. eigenvalues -- 0.01696 0.08305 0.14064 0.14204 0.14628 Alpha virt. eigenvalues -- 0.15707 0.16137 0.16391 0.17319 0.17708 Alpha virt. eigenvalues -- 0.18067 0.19098 0.19315 0.21426 0.21476 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139197 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873045 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878284 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.878275 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873023 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913859 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913854 0.000000 14 H 0.000000 0.913856 Mulliken charges: 1 1 C -0.139210 2 C -0.154045 3 C -0.154026 4 C -0.139197 5 H 0.126955 6 H 0.121716 7 H 0.121725 8 H 0.126977 9 C -0.127728 10 H 0.086140 11 H 0.086141 12 C -0.127738 13 H 0.086146 14 H 0.086144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012255 2 C -0.032329 3 C -0.032301 4 C -0.012219 9 C 0.044553 12 C 0.044552 APT charges: 1 1 C -0.119609 2 C -0.107527 3 C -0.107533 4 C -0.119633 5 H 0.109697 6 H 0.100339 7 H 0.100346 8 H 0.109737 9 C -0.044770 10 H 0.030943 11 H 0.030939 12 C -0.044841 13 H 0.030953 14 H 0.030958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009913 2 C -0.007188 3 C -0.007187 4 C -0.009896 9 C 0.017111 12 C 0.017070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= -0.0006 Z= 0.0000 Tot= 0.4558 N-N= 1.315815713487D+02 E-N=-2.211786537979D+02 KE=-2.018495258622D+01 Exact polarizability: 64.819 0.001 63.683 0.000 0.000 23.069 Approx polarizability: 48.864 0.007 42.479 0.000 -0.001 15.457 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 --- -75.6725 -9.6714 -0.0527 -0.0008 0.0369 2.8247 Low frequencies --- 6.0131 270.4402 448.9007 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2455496 0.3688628 4.4410305 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 -- -75.6692 270.4401 448.9007 Red. masses -- 1.6342 2.0823 1.9543 Frc consts -- 0.0055 0.0897 0.2320 IR Inten -- 0.0000 0.0578 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.17 2 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 3 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.17 5 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.58 6 1 0.00 0.00 0.17 0.00 0.00 0.49 0.00 0.00 -0.17 7 1 0.00 0.00 -0.16 0.00 0.00 0.49 0.00 0.00 0.17 8 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 9 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 10 1 0.24 0.16 0.35 -0.22 -0.01 -0.20 -0.18 0.00 -0.11 11 1 -0.24 -0.16 0.35 0.22 0.01 -0.20 0.18 0.00 -0.11 12 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 13 1 -0.24 0.16 -0.35 -0.22 0.01 -0.20 0.18 0.00 0.11 14 1 0.24 -0.16 -0.35 0.22 -0.01 -0.20 -0.18 0.00 0.11 4 5 6 A A A Frequencies -- 559.9130 603.2313 709.8424 Red. masses -- 5.3916 6.4125 1.0823 Frc consts -- 0.9959 1.3748 0.3213 IR Inten -- 0.9868 0.1401 61.9820 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.19 0.00 -0.23 0.02 0.00 0.00 0.00 -0.03 2 6 0.14 0.05 0.00 0.01 0.39 0.00 0.00 0.00 -0.02 3 6 -0.14 0.05 0.00 0.01 -0.39 0.00 0.00 0.00 -0.02 4 6 -0.21 0.19 0.00 -0.23 -0.02 0.00 0.00 0.00 -0.03 5 1 0.26 0.05 0.00 -0.08 -0.24 0.00 0.00 0.00 0.34 6 1 -0.13 0.05 0.00 0.05 0.37 0.00 0.00 0.00 0.42 7 1 0.13 0.05 0.00 0.05 -0.37 0.00 0.00 0.00 0.42 8 1 -0.26 0.05 0.00 -0.09 0.24 0.00 0.00 0.00 0.34 9 6 -0.22 -0.22 0.00 0.20 -0.04 0.00 0.00 0.00 -0.05 10 1 -0.27 -0.17 -0.02 0.13 0.09 0.01 0.24 0.13 0.17 11 1 -0.27 -0.17 0.02 0.13 0.09 -0.01 -0.24 -0.13 0.17 12 6 0.23 -0.22 0.00 0.20 0.04 0.00 0.00 0.00 -0.05 13 1 0.27 -0.17 0.02 0.13 -0.09 0.01 0.24 -0.13 0.17 14 1 0.27 -0.17 -0.02 0.13 -0.09 -0.01 -0.24 0.13 0.17 7 8 9 A A A Frequencies -- 834.6509 845.3187 955.2014 Red. masses -- 1.2272 1.2819 5.5164 Frc consts -- 0.5037 0.5397 2.9655 IR Inten -- 0.0001 28.2008 1.1188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.05 -0.26 -0.16 0.00 2 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.28 0.00 3 6 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.28 0.00 4 6 0.00 0.00 0.07 0.00 0.00 0.05 0.26 -0.16 0.00 5 1 0.00 0.00 0.15 0.00 0.00 -0.50 -0.23 -0.16 0.00 6 1 0.00 0.00 0.62 0.00 0.00 -0.11 0.12 0.26 0.00 7 1 0.00 0.00 -0.62 0.00 0.00 -0.11 -0.12 0.26 0.00 8 1 0.00 0.00 -0.15 0.00 0.00 -0.50 0.23 -0.16 0.00 9 6 0.00 0.00 0.06 0.00 0.00 -0.08 -0.17 -0.10 0.00 10 1 -0.18 0.01 -0.07 0.18 0.24 0.15 -0.19 -0.17 -0.04 11 1 0.18 -0.01 -0.07 -0.18 -0.24 0.15 -0.19 -0.17 0.04 12 6 0.00 0.00 -0.06 0.00 0.00 -0.08 0.17 -0.10 0.00 13 1 0.18 0.01 0.07 0.18 -0.24 0.15 0.19 -0.17 0.04 14 1 -0.18 -0.01 0.07 -0.18 0.24 0.15 0.19 -0.17 -0.04 10 11 12 A A A Frequencies -- 972.9877 982.8365 1047.1631 Red. masses -- 1.4033 1.5267 2.5091 Frc consts -- 0.7827 0.8689 1.6210 IR Inten -- 0.3328 0.0000 0.4238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 -0.04 0.02 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 0.02 -0.08 -0.08 0.00 3 6 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.08 0.00 4 6 0.00 0.00 0.08 0.00 0.00 0.14 -0.04 -0.02 0.00 5 1 0.00 0.00 -0.40 0.00 0.00 0.64 -0.13 0.16 0.00 6 1 0.00 0.00 0.52 0.00 0.00 -0.15 -0.52 -0.09 0.00 7 1 0.00 0.00 0.52 0.00 0.00 0.15 -0.52 0.09 0.00 8 1 0.00 0.00 -0.40 0.00 0.00 -0.63 -0.13 -0.16 0.00 9 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.15 0.17 0.00 10 1 0.00 -0.15 -0.05 0.15 -0.01 0.05 0.13 0.20 0.02 11 1 0.00 0.15 -0.05 -0.15 0.01 0.05 0.13 0.20 -0.02 12 6 0.00 0.00 0.03 0.00 0.00 0.06 0.15 -0.17 0.00 13 1 -0.01 0.15 -0.05 -0.15 -0.01 -0.05 0.13 -0.20 0.02 14 1 0.01 -0.15 -0.05 0.15 0.01 -0.05 0.13 -0.20 -0.02 13 14 15 A A A Frequencies -- 1063.2305 1097.1520 1154.2793 Red. masses -- 1.9701 1.5254 2.1657 Frc consts -- 1.3121 1.0819 1.7001 IR Inten -- 0.0000 2.7243 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.05 0.01 0.00 0.12 0.14 0.00 2 6 0.00 0.00 -0.14 -0.04 -0.09 0.00 0.01 0.12 0.00 3 6 0.00 0.00 0.14 0.04 -0.09 0.00 0.01 -0.12 0.00 4 6 0.00 0.00 -0.05 0.05 0.01 0.00 0.12 -0.14 0.00 5 1 0.00 0.00 -0.08 -0.25 0.38 0.00 0.05 0.26 0.00 6 1 0.00 0.00 0.37 -0.12 -0.08 0.00 -0.56 0.11 0.00 7 1 0.00 0.00 -0.37 0.12 -0.08 0.00 -0.56 -0.11 0.00 8 1 0.00 0.00 0.08 0.25 0.38 0.00 0.06 -0.26 0.00 9 6 0.00 0.00 -0.15 -0.10 0.02 0.00 -0.07 0.00 0.00 10 1 0.38 -0.01 0.12 -0.25 0.24 -0.02 -0.14 0.03 -0.03 11 1 -0.38 0.01 0.12 -0.25 0.24 0.02 -0.14 0.03 0.03 12 6 0.00 0.00 0.15 0.10 0.02 0.00 -0.07 0.00 0.00 13 1 -0.38 -0.01 -0.12 0.25 0.24 0.02 -0.14 -0.03 -0.03 14 1 0.38 0.01 -0.12 0.25 0.24 -0.02 -0.14 -0.03 0.03 16 17 18 A A A Frequencies -- 1185.0541 1188.7049 1205.1458 Red. masses -- 1.1330 1.1062 1.0607 Frc consts -- 0.9375 0.9210 0.9076 IR Inten -- 0.0003 1.6169 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.02 0.00 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.06 -0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 0.59 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.09 0.24 0.01 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.09 0.24 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.30 -0.59 0.00 9 6 0.00 0.00 0.07 0.00 0.00 0.04 0.02 -0.04 0.00 10 1 0.14 -0.47 -0.04 -0.29 0.41 0.01 0.02 -0.01 0.01 11 1 -0.14 0.47 -0.04 0.29 -0.41 0.01 0.02 -0.01 -0.01 12 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.02 0.04 0.00 13 1 -0.14 -0.48 0.04 -0.29 -0.39 0.01 0.02 0.01 0.01 14 1 0.14 0.48 0.04 0.29 0.39 0.01 0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 1225.8446 1255.4462 1347.5828 Red. masses -- 1.0246 1.0695 1.2843 Frc consts -- 0.9071 0.9932 1.3741 IR Inten -- 0.0604 0.2936 0.0808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.03 0.06 0.00 2 6 -0.02 0.01 0.00 0.00 0.01 0.00 -0.07 -0.02 0.00 3 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.07 -0.02 0.00 4 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.03 0.06 0.00 5 1 0.16 -0.34 0.00 0.03 -0.02 0.00 0.20 -0.38 0.00 6 1 -0.57 0.00 0.00 0.26 0.01 0.00 0.39 -0.01 0.00 7 1 0.57 0.00 0.00 0.26 -0.01 0.00 -0.39 -0.01 0.00 8 1 -0.16 -0.33 0.00 0.03 0.02 0.00 -0.20 -0.38 0.00 9 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 -0.04 0.00 10 1 -0.05 0.12 0.01 -0.30 0.35 -0.06 -0.21 0.17 -0.06 11 1 -0.05 0.12 -0.01 -0.30 0.35 0.06 -0.21 0.17 0.06 12 6 0.00 0.01 0.00 0.00 -0.05 0.00 -0.02 -0.04 0.00 13 1 0.05 0.12 -0.01 -0.30 -0.35 -0.06 0.20 0.17 0.06 14 1 0.05 0.12 0.01 -0.30 -0.35 0.06 0.20 0.17 -0.06 22 23 24 A A A Frequencies -- 1377.9483 1391.7028 1431.9988 Red. masses -- 1.1338 1.1486 2.6967 Frc consts -- 1.2684 1.3108 3.2581 IR Inten -- 0.2269 3.4617 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.03 0.00 0.02 0.06 0.00 2 6 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 3 6 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 4 6 0.01 0.00 0.00 -0.02 0.03 0.00 0.02 -0.06 0.00 5 1 0.01 -0.03 0.00 -0.04 0.01 0.00 0.04 0.02 0.00 6 1 0.08 0.01 0.00 -0.10 -0.02 0.00 0.44 0.06 0.00 7 1 -0.08 0.01 0.00 -0.10 0.02 0.00 0.44 -0.06 0.00 8 1 -0.01 -0.03 0.00 -0.04 -0.01 0.00 0.04 -0.02 0.00 9 6 -0.05 -0.05 0.00 0.07 -0.01 0.00 -0.07 0.25 0.00 10 1 0.28 0.26 0.31 -0.30 -0.25 -0.30 0.09 -0.31 -0.10 11 1 0.28 0.26 -0.31 -0.30 -0.25 0.30 0.09 -0.31 0.10 12 6 0.05 -0.05 0.00 0.07 0.01 0.00 -0.06 -0.25 0.00 13 1 -0.29 0.26 -0.31 -0.29 0.25 -0.30 0.09 0.31 -0.10 14 1 -0.29 0.26 0.31 -0.29 0.25 0.30 0.09 0.31 0.10 25 26 27 A A A Frequencies -- 1460.4579 1500.4726 1850.7739 Red. masses -- 2.4703 4.3810 9.7982 Frc consts -- 3.1044 5.8114 19.7745 IR Inten -- 2.0289 0.6695 2.8897 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 0.03 0.28 0.00 -0.31 0.34 0.00 2 6 0.09 0.09 0.00 -0.21 -0.07 0.00 0.39 -0.16 0.00 3 6 -0.09 0.09 0.00 -0.21 0.07 0.00 0.40 0.17 0.00 4 6 -0.04 -0.06 0.00 0.03 -0.28 0.00 -0.31 -0.34 0.00 5 1 -0.12 0.27 0.00 0.30 -0.29 0.00 -0.18 0.01 0.00 6 1 -0.06 0.07 0.00 0.40 -0.03 0.00 -0.01 -0.18 0.00 7 1 0.06 0.07 0.00 0.40 0.03 0.00 -0.01 0.18 0.00 8 1 0.12 0.27 0.00 0.30 0.29 0.00 -0.18 -0.01 0.00 9 6 0.18 -0.12 0.00 0.12 -0.11 0.00 -0.06 0.02 0.00 10 1 -0.20 0.36 -0.02 0.00 -0.06 -0.05 -0.09 0.09 -0.03 11 1 -0.20 0.36 0.02 0.00 -0.06 0.05 -0.09 0.09 0.03 12 6 -0.18 -0.12 0.00 0.12 0.11 0.00 -0.06 -0.02 0.00 13 1 0.20 0.36 0.02 0.00 0.06 -0.05 -0.09 -0.09 -0.03 14 1 0.20 0.36 -0.02 0.00 0.06 0.05 -0.09 -0.09 0.03 28 29 30 A A A Frequencies -- 1862.2038 2980.0209 3003.7825 Red. masses -- 9.1375 1.0861 1.0938 Frc consts -- 18.6694 5.6826 5.8144 IR Inten -- 3.5091 0.0001 2.3719 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.42 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 1 -0.07 0.04 -0.04 -0.27 -0.17 0.39 0.26 0.17 -0.38 11 1 -0.07 0.04 0.04 0.27 0.17 0.39 -0.26 -0.17 -0.38 12 6 0.07 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 13 1 0.07 0.04 0.04 0.26 -0.16 -0.39 0.27 -0.17 -0.39 14 1 0.07 0.04 -0.04 -0.26 0.16 -0.38 -0.27 0.17 -0.39 31 32 33 A A A Frequencies -- 3069.6234 3070.5638 3173.2915 Red. masses -- 1.0470 1.0506 1.0765 Frc consts -- 5.8124 5.8364 6.3870 IR Inten -- 2.7177 0.7643 37.4088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 5 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.22 -0.11 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.71 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.25 -0.13 0.00 9 6 0.04 0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 10 1 -0.28 -0.18 0.48 0.19 0.12 -0.33 0.00 0.00 0.00 11 1 -0.28 -0.18 -0.48 0.19 0.12 0.33 0.00 0.00 0.00 12 6 0.03 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 13 1 -0.19 0.12 0.33 -0.28 0.18 0.48 0.00 0.00 0.00 14 1 -0.19 0.12 -0.33 -0.28 0.18 -0.48 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3174.3395 3187.7459 3196.7830 Red. masses -- 1.0753 1.0799 1.0873 Frc consts -- 6.3839 6.4654 6.5466 IR Inten -- 16.9059 11.1665 33.1514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 2 6 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.02 0.00 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 5 1 -0.24 -0.13 0.00 0.59 0.30 0.00 0.58 0.30 0.00 6 1 -0.01 0.71 0.00 -0.01 0.27 0.00 -0.01 0.25 0.00 7 1 -0.01 -0.60 0.00 0.00 0.26 0.00 0.00 -0.25 0.00 8 1 -0.20 0.10 0.00 -0.58 0.29 0.00 0.59 -0.31 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.87471 359.98207 687.49077 X 1.00000 0.00082 0.00000 Y -0.00082 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24685 0.24061 0.12599 Rotational constants (GHZ): 5.14355 5.01342 2.62511 1 imaginary frequencies ignored. Zero-point vibrational energy 327086.8 (Joules/Mol) 78.17561 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 389.10 645.87 805.59 867.91 1021.30 (Kelvin) 1200.88 1216.22 1374.32 1399.91 1414.08 1506.63 1529.75 1578.56 1660.75 1705.03 1710.28 1733.93 1763.71 1806.30 1938.87 1982.56 2002.35 2060.32 2101.27 2158.84 2662.85 2679.29 4287.58 4321.77 4416.50 4417.85 4565.65 4567.16 4586.45 4599.45 Zero-point correction= 0.124581 (Hartree/Particle) Thermal correction to Energy= 0.129076 Thermal correction to Enthalpy= 0.130020 Thermal correction to Gibbs Free Energy= 0.096801 Sum of electronic and zero-point Energies= 0.152539 Sum of electronic and thermal Energies= 0.157034 Sum of electronic and thermal Enthalpies= 0.157978 Sum of electronic and thermal Free Energies= 0.124759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.996 17.209 69.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.966 Vibrational 79.219 11.248 4.894 Vibration 1 0.674 1.728 1.593 Vibration 2 0.808 1.363 0.799 Vibration 3 0.916 1.118 0.524 Vibration 4 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.298291D-44 -44.525359 -102.523428 Total V=0 0.599366D+13 12.777692 29.421724 Vib (Bot) 0.100426D-56 -56.998155 -131.243102 Vib (Bot) 1 0.714458D+00 -0.146023 -0.336231 Vib (Bot) 2 0.382357D+00 -0.417531 -0.961401 Vib (Bot) 3 0.277607D+00 -0.556570 -1.281550 Vib (Bot) 4 0.246710D+00 -0.607813 -1.399541 Vib (V=0) 0.201788D+01 0.304896 0.702050 Vib (V=0) 1 0.137204D+01 0.137366 0.316297 Vib (V=0) 2 0.112944D+01 0.052864 0.121723 Vib (V=0) 3 0.107190D+01 0.030153 0.069429 Vib (V=0) 4 0.105755D+01 0.024302 0.055958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105486D+06 5.023196 11.566337 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094112 0.000125317 -0.000000280 2 6 0.000092764 -0.000121550 0.000000284 3 6 -0.000003621 0.000154448 -0.000000033 4 6 0.000143455 -0.000130935 0.000000185 5 1 -0.000052615 -0.000051284 -0.000000241 6 1 -0.000047886 0.000058030 0.000000212 7 1 0.000050310 -0.000091460 0.000000525 8 1 -0.000093797 -0.000009427 -0.000000191 9 6 0.000059154 -0.000201191 0.000001373 10 1 0.000010510 0.000017654 0.000068226 11 1 0.000009997 0.000017839 -0.000069894 12 6 -0.000162187 0.000194468 0.000000550 13 1 0.000043291 0.000018960 0.000093976 14 1 0.000044736 0.000019131 -0.000094691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201191 RMS 0.000081832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000188107 RMS 0.000042993 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 --- -0.00033 0.00612 0.01090 0.01737 0.02044 Eigenvalues --- 0.02763 0.02780 0.03886 0.03908 0.04060 Eigenvalues --- 0.04233 0.08972 0.08996 0.09154 0.11053 Eigenvalues --- 0.11191 0.11477 0.11644 0.11747 0.16898 Eigenvalues --- 0.17700 0.18789 0.31508 0.31615 0.31994 Eigenvalues --- 0.33014 0.35370 0.35578 0.36324 0.36787 Eigenvalues --- 0.40930 0.44523 0.47493 0.50831 0.73367 Eigenvalues --- 0.79718 Eigenvalue 1 is -3.28D-04 should be greater than 0.000000 Eigenvector: D32 D33 D29 D30 D31 1 0.26756 0.26755 0.26755 0.26754 0.25970 D26 D28 D27 D25 D20 1 0.25970 0.25969 0.25968 0.25183 -0.18415 Angle between quadratic step and forces= 62.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027314 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53590 0.00008 0.00000 0.00013 0.00013 2.53603 R2 2.73646 -0.00011 0.00000 -0.00026 -0.00026 2.73620 R3 2.07845 0.00007 0.00000 0.00020 0.00020 2.07865 R4 2.08107 -0.00007 0.00000 -0.00025 -0.00025 2.08082 R5 2.79991 0.00008 0.00000 0.00018 0.00018 2.80009 R6 2.53594 0.00006 0.00000 0.00010 0.00010 2.53603 R7 2.08113 -0.00010 0.00000 -0.00031 -0.00031 2.08082 R8 2.80011 -0.00003 0.00000 -0.00002 -0.00002 2.80009 R9 2.07837 0.00009 0.00000 0.00028 0.00028 2.07865 R10 2.12657 0.00007 0.00000 0.00022 0.00022 2.12679 R11 2.12657 0.00007 0.00000 0.00023 0.00023 2.12680 R12 2.87599 -0.00019 0.00000 -0.00052 -0.00052 2.87547 R13 2.12649 0.00010 0.00000 0.00031 0.00031 2.12680 R14 2.12648 0.00010 0.00000 0.00031 0.00031 2.12679 A1 2.10631 -0.00003 0.00000 -0.00003 -0.00003 2.10628 A2 2.12686 0.00003 0.00000 0.00010 0.00010 2.12696 A3 2.05002 0.00000 0.00000 -0.00006 -0.00006 2.04995 A4 2.11834 0.00000 0.00000 0.00002 0.00002 2.11836 A5 2.15375 -0.00002 0.00000 -0.00019 -0.00019 2.15356 A6 2.01110 0.00002 0.00000 0.00017 0.00017 2.01127 A7 2.11832 0.00000 0.00000 0.00004 0.00004 2.11836 A8 2.15371 0.00000 0.00000 -0.00015 -0.00015 2.15356 A9 2.01116 0.00000 0.00000 0.00011 0.00011 2.01127 A10 2.10613 0.00002 0.00000 0.00015 0.00015 2.10628 A11 2.05000 -0.00001 0.00000 -0.00005 -0.00005 2.04995 A12 2.12705 0.00000 0.00000 -0.00010 -0.00010 2.12696 A13 1.88603 -0.00001 0.00000 -0.00011 -0.00011 1.88591 A14 1.88600 -0.00001 0.00000 -0.00016 -0.00016 1.88584 A15 2.02328 0.00002 0.00000 0.00007 0.00007 2.02335 A16 1.85637 0.00002 0.00000 0.00020 0.00020 1.85657 A17 1.90255 -0.00001 0.00000 0.00000 0.00000 1.90255 A18 1.90256 -0.00001 0.00000 0.00002 0.00002 1.90258 A19 2.02319 0.00002 0.00000 0.00016 0.00016 2.02335 A20 1.88589 0.00001 0.00000 -0.00005 -0.00005 1.88584 A21 1.88593 0.00001 0.00000 -0.00002 -0.00002 1.88591 A22 1.90269 -0.00003 0.00000 -0.00011 -0.00011 1.90258 A23 1.90268 -0.00003 0.00000 -0.00013 -0.00013 1.90255 A24 1.85641 0.00002 0.00000 0.00016 0.00016 1.85657 D1 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D2 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D3 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D4 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D5 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 D6 -3.14145 0.00000 0.00000 0.00016 0.00016 -3.14130 D7 -3.14144 0.00000 0.00000 0.00014 0.00014 -3.14130 D8 0.00015 0.00000 0.00000 0.00015 0.00015 0.00029 D9 -0.00039 0.00000 0.00000 -0.00034 -0.00034 -0.00073 D10 2.14020 -0.00001 0.00000 -0.00042 -0.00042 2.13979 D11 -2.14100 0.00001 0.00000 -0.00027 -0.00027 -2.14126 D12 3.14125 0.00000 0.00000 -0.00030 -0.00030 3.14095 D13 -1.00134 -0.00001 0.00000 -0.00037 -0.00037 -1.00171 D14 1.00064 0.00001 0.00000 -0.00022 -0.00022 1.00042 D15 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D17 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D18 -3.14157 0.00000 0.00000 0.00005 0.00005 -3.14152 D19 -2.14091 0.00001 0.00000 -0.00035 -0.00035 -2.14126 D20 2.14023 -0.00001 0.00000 -0.00044 -0.00044 2.13979 D21 -0.00034 0.00000 0.00000 -0.00039 -0.00039 -0.00073 D22 1.00072 0.00001 0.00000 -0.00030 -0.00030 1.00042 D23 -1.00132 -0.00001 0.00000 -0.00039 -0.00039 -1.00171 D24 3.14129 0.00000 0.00000 -0.00034 -0.00034 3.14095 D25 0.00051 0.00000 0.00000 0.00050 0.00050 0.00101 D26 -2.13121 0.00000 0.00000 0.00055 0.00055 -2.13066 D27 2.13226 0.00000 0.00000 0.00049 0.00049 2.13275 D28 2.13235 0.00000 0.00000 0.00040 0.00040 2.13275 D29 0.00063 -0.00001 0.00000 0.00045 0.00045 0.00107 D30 -2.01908 0.00000 0.00000 0.00039 0.00039 -2.01869 D31 -2.13132 0.00001 0.00000 0.00065 0.00065 -2.13066 D32 2.02015 0.00000 0.00000 0.00069 0.00069 2.02084 D33 0.00044 0.00001 0.00000 0.00064 0.00064 0.00107 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000975 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.957330D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3419 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4481 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0999 -DE/DX = 0.0001 ! ! R4 R(2,6) 1.1013 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.4816 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.1013 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.4818 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0998 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.1253 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.1253 -DE/DX = 0.0001 ! ! R12 R(9,12) 1.5219 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.1253 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.1253 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 120.6824 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8602 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.4573 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.372 -DE/DX = 0.0 ! ! A5 A(1,2,12) 123.4006 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.2274 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3706 -DE/DX = 0.0 ! ! A8 A(4,3,9) 123.3985 -DE/DX = 0.0 ! ! A9 A(7,3,9) 115.2309 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6722 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.4565 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8712 -DE/DX = 0.0 ! ! A13 A(3,9,10) 108.0613 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.06 -DE/DX = 0.0 ! ! A15 A(3,9,12) 115.9257 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.3624 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0079 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0089 -DE/DX = 0.0 ! ! A19 A(2,12,9) 115.9205 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.0538 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.0559 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0163 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0155 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3647 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 180.0007 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 0.0036 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0002 -DE/DX = 0.0 ! ! D4 D(5,1,2,12) -179.9969 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0083 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9921 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9912 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0084 -DE/DX = 0.0 ! ! D9 D(1,2,12,9) -0.0225 -DE/DX = 0.0 ! ! D10 D(1,2,12,13) 122.6245 -DE/DX = 0.0 ! ! D11 D(1,2,12,14) -122.6703 -DE/DX = 0.0 ! ! D12 D(6,2,12,9) 179.9803 -DE/DX = 0.0 ! ! D13 D(6,2,12,13) -57.3727 -DE/DX = 0.0 ! ! D14 D(6,2,12,14) 57.3326 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9981 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0016 -DE/DX = 0.0 ! ! D17 D(9,3,4,1) 0.0007 -DE/DX = 0.0 ! ! D18 D(9,3,4,8) -179.9989 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) -122.6654 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) 122.6261 -DE/DX = 0.0 ! ! D21 D(4,3,9,12) -0.0198 -DE/DX = 0.0 ! ! D22 D(7,3,9,10) 57.3372 -DE/DX = 0.0 ! ! D23 D(7,3,9,11) -57.3713 -DE/DX = 0.0 ! ! D24 D(7,3,9,12) 179.9828 -DE/DX = 0.0 ! ! D25 D(3,9,12,2) 0.029 -DE/DX = 0.0 ! ! D26 D(3,9,12,13) -122.1094 -DE/DX = 0.0 ! ! D27 D(3,9,12,14) 122.1696 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 122.1744 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.036 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.685 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -122.1155 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.7461 -DE/DX = 0.0 ! ! 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