Entering Link 1 = C:\G09W\l1.exe PID= 3568. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\cope rearrangement\anti_2_optimisation_ckaye.chk --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.87017 0.45429 -0.16916 C 2.95606 -0.21907 0.14665 H 1.89032 1.53103 -0.16487 H 3.87267 0.27433 0.40837 H 2.97482 -1.29355 0.15292 C 0.54392 -0.16943 -0.52776 C -0.54392 0.16943 0.52776 H 0.6493 -1.24637 -0.60372 H 0.20985 0.19891 -1.49266 H -0.20985 -0.19891 1.49266 H -0.6493 1.24637 0.60372 C -1.87017 -0.45429 0.16916 C -2.95606 0.21907 -0.14665 H -1.89032 -1.53103 0.16487 H -3.87267 -0.27433 -0.40837 H -2.97482 1.29355 -0.15292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0747 estimate D2E/DX2 ! ! R6 R(6,7) 1.5532 estimate D2E/DX2 ! ! R7 R(6,8) 1.0847 estimate D2E/DX2 ! ! R8 R(6,9) 1.0855 estimate D2E/DX2 ! ! R9 R(7,10) 1.0855 estimate D2E/DX2 ! ! R10 R(7,11) 1.0847 estimate D2E/DX2 ! ! R11 R(7,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.3162 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6774 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.8019 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.5122 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8623 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8246 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3127 estimate D2E/DX2 ! ! A7 A(1,6,7) 111.3427 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9779 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.9689 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4043 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3307 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.7302 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.3307 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4043 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3427 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.7302 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9689 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9779 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5122 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6774 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8623 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8246 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3127 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.2001 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9568 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.0888 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 1.1545 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 114.6261 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -6.8122 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -125.2923 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -64.3041 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 174.2576 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 55.7775 estimate D2E/DX2 ! ! D11 D(1,6,7,10) -58.955 estimate D2E/DX2 ! ! D12 D(1,6,7,11) 58.2281 estimate D2E/DX2 ! ! D13 D(1,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8169 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.2281 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8169 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.955 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -114.6261 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 64.3041 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 125.2923 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -55.7775 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 6.8122 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -174.2576 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.0888 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -1.1545 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9568 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146647 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246365 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146647 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076939 2.072610 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824729 0.000000 6 C 1.508824 2.505137 2.199104 3.486234 2.763376 7 C 2.528766 3.542041 2.873891 4.419448 3.829143 8 H 2.138128 2.634298 3.073543 3.704988 2.445969 9 H 2.138580 3.225478 2.522214 4.127450 3.546889 10 H 2.741308 3.440224 3.186036 4.250481 3.624258 11 H 2.751806 3.918553 2.668605 4.629387 4.448442 12 C 3.863948 4.832011 4.265488 5.793815 4.917166 13 C 4.832011 5.935588 5.020860 6.851473 6.128061 14 H 4.265488 5.020860 4.876298 6.044064 4.870950 15 H 5.793815 6.851473 6.044064 7.807584 6.945644 16 H 4.917166 6.128061 4.870950 6.945644 6.494986 6 7 8 9 10 6 C 0.000000 7 C 1.553168 0.000000 8 H 1.084743 2.169903 0.000000 9 H 1.085499 2.156643 1.752754 0.000000 10 H 2.156643 1.085499 2.496013 3.040806 0.000000 11 H 2.169903 1.084743 3.059078 2.496013 1.752754 12 C 2.528766 1.508824 2.751806 2.741308 2.138580 13 C 3.542041 2.505137 3.918553 3.440224 3.225478 14 H 2.873891 2.199104 2.668605 3.186036 2.522214 15 H 4.419448 3.486234 4.629387 4.250481 4.127450 16 H 3.829143 2.763376 4.448442 3.624258 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 C 2.634298 1.316176 0.000000 14 H 3.073543 1.076939 2.072610 0.000000 15 H 3.704988 2.091875 1.073365 2.416114 0.000000 16 H 2.445969 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146646 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246365 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146646 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 1.3639929 1.3467953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951676217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.692535162 A.U. after 11 cycles Convg = 0.4055D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.273799 2 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.080130 3 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.040138 4 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.002628 5 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.001949 6 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 5.462845 7 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.234723 8 H -0.049618 0.001782 0.002210 0.000055 0.002262 0.391660 9 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.382627 10 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.049128 11 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.043475 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 -0.082152 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000756 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000138 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082152 -0.049618 -0.045537 0.000962 -0.000101 0.004458 2 C 0.000756 0.001782 0.000956 0.000921 0.000182 -0.000055 3 H -0.000138 0.002210 -0.000554 0.000209 0.001402 -0.000032 4 H -0.000070 0.000055 -0.000059 -0.000010 0.000000 0.000001 5 H 0.000056 0.002262 0.000058 0.000062 0.000003 -0.000001 6 C 0.234723 0.391660 0.382627 -0.049128 -0.043475 -0.082152 7 C 5.462845 -0.043475 -0.049128 0.382627 0.391660 0.273799 8 H -0.043475 0.499209 -0.022558 -0.001042 0.002810 -0.000101 9 H -0.049128 -0.022558 0.501005 0.003368 -0.001042 0.000962 10 H 0.382627 -0.001042 0.003368 0.501005 -0.022558 -0.045537 11 H 0.391660 0.002810 -0.001042 -0.022558 0.499209 -0.049618 12 C 0.273799 -0.000101 0.000962 -0.045537 -0.049618 5.268918 13 C -0.080130 0.000182 0.000921 0.000956 0.001782 0.544539 14 H -0.040138 0.001402 0.000209 -0.000554 0.002210 0.398249 15 H 0.002628 0.000000 -0.000010 -0.000059 0.000055 -0.051146 16 H -0.001949 0.000003 0.000062 0.000058 0.002262 -0.054800 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000756 -0.000138 -0.000070 0.000056 7 C -0.080130 -0.040138 0.002628 -0.001949 8 H 0.000182 0.001402 0.000000 0.000003 9 H 0.000921 0.000209 -0.000010 0.000062 10 H 0.000956 -0.000554 -0.000059 0.000058 11 H 0.001782 0.002210 0.000055 0.002262 12 C 0.544539 0.398249 -0.051146 -0.054800 13 C 5.195600 -0.040978 0.396011 0.399803 14 H -0.040978 0.459279 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021665 16 H 0.399803 0.002309 -0.021665 0.469523 Mulliken atomic charges: 1 1 C -0.207483 2 C -0.419389 3 H 0.220296 4 H 0.210213 5 H 0.204340 6 C -0.451915 7 C -0.451915 8 H 0.215218 9 H 0.228722 10 H 0.228722 11 H 0.215218 12 C -0.207483 13 C -0.419389 14 H 0.220296 15 H 0.210213 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C -0.004837 6 C -0.007975 7 C -0.007975 12 C 0.012812 13 C -0.004837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= -0.0385 XZ= 1.6263 YZ= -0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0616 YYYY= -93.2271 ZZZZ= -87.8645 XXXY= 3.8764 XXXZ= 36.2285 YYYX= -1.7138 YYYZ= -0.1118 ZZZX= 1.0237 ZZZY= -1.3293 XXYY= -183.1788 XXZZ= -217.8677 YYZZ= -33.4110 XXYZ= 1.2676 YYXZ= 0.6122 ZZXY= -0.2016 N-N= 2.130951676217D+02 E-N=-9.643652821030D+02 KE= 2.312827019458D+02 Symmetry AG KE= 1.171594895586D+02 Symmetry AU KE= 1.141232123871D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000037674 -0.000046964 0.000091299 2 6 0.000001810 0.000032325 -0.000085764 3 1 -0.000006023 -0.000006484 -0.000004114 4 1 0.000011376 -0.000005742 0.000011780 5 1 -0.000010074 0.000008027 0.000036855 6 6 -0.000094973 0.000083247 0.000059374 7 6 0.000094973 -0.000083247 -0.000059374 8 1 -0.000002622 0.000000488 -0.000006252 9 1 -0.000022799 -0.000020179 -0.000043890 10 1 0.000022799 0.000020179 0.000043890 11 1 0.000002622 -0.000000488 0.000006252 12 6 -0.000037674 0.000046964 -0.000091299 13 6 -0.000001810 -0.000032325 0.000085764 14 1 0.000006023 0.000006484 0.000004114 15 1 -0.000011376 0.000005742 -0.000011780 16 1 0.000010074 -0.000008027 -0.000036855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094973 RMS 0.000043137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110024 RMS 0.000021754 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-3.32482651D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026180 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R2 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R3 2.85126 0.00003 0.00000 0.00011 0.00011 2.85137 R4 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R5 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 R6 2.93506 -0.00011 0.00000 -0.00040 -0.00040 2.93466 R7 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R8 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R9 2.05129 0.00004 0.00000 0.00011 0.00011 2.05141 R10 2.04987 0.00000 0.00000 0.00000 0.00000 2.04987 R11 2.85126 0.00003 0.00000 0.00011 0.00011 2.85137 R12 2.48721 -0.00002 0.00000 -0.00004 -0.00004 2.48717 R13 2.03512 -0.00001 0.00000 -0.00002 -0.00002 2.03510 R14 2.02837 0.00001 0.00000 0.00003 0.00003 2.02839 R15 2.03081 -0.00001 0.00000 -0.00002 -0.00002 2.03079 A1 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A2 2.17820 0.00003 0.00000 0.00016 0.00015 2.17836 A3 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A4 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A5 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A6 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A7 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A8 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A9 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A10 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A11 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A12 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88004 A13 1.89073 0.00001 0.00000 0.00014 0.00014 1.89087 A14 1.90946 0.00000 0.00000 -0.00012 -0.00012 1.90934 A15 1.94330 -0.00001 0.00000 -0.00001 -0.00001 1.94328 A16 1.88025 -0.00001 0.00000 -0.00020 -0.00020 1.88004 A17 1.91932 0.00002 0.00000 0.00031 0.00031 1.91963 A18 1.91948 0.00000 0.00000 -0.00012 -0.00012 1.91936 A19 2.17820 0.00003 0.00000 0.00016 0.00015 2.17836 A20 2.01607 -0.00002 0.00000 -0.00011 -0.00011 2.01595 A21 2.08876 -0.00001 0.00000 -0.00003 -0.00003 2.08874 A22 2.12690 0.00002 0.00000 0.00010 0.00010 2.12699 A23 2.12624 -0.00001 0.00000 -0.00004 -0.00004 2.12620 A24 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 D1 -0.00349 0.00001 0.00000 0.00058 0.00058 -0.00291 D2 -3.14084 -0.00003 0.00000 -0.00067 -0.00067 -3.14151 D3 -3.12569 0.00000 0.00000 -0.00014 -0.00014 -3.12583 D4 0.02015 -0.00004 0.00000 -0.00139 -0.00139 0.01876 D5 2.00060 0.00000 0.00000 0.00012 0.00012 2.00072 D6 -0.11890 0.00001 0.00000 0.00036 0.00036 -0.11853 D7 -2.18676 0.00001 0.00000 0.00049 0.00049 -2.18627 D8 -1.12232 -0.00001 0.00000 -0.00058 -0.00058 -1.12290 D9 3.04137 0.00000 0.00000 -0.00034 -0.00034 3.04103 D10 0.97350 0.00000 0.00000 -0.00021 -0.00021 0.97329 D11 -1.02896 0.00002 0.00000 0.00047 0.00047 -1.02849 D12 1.01627 0.00001 0.00000 0.00024 0.00024 1.01651 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09636 0.00001 0.00000 0.00023 0.00023 1.09659 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01627 -0.00001 0.00000 -0.00024 -0.00024 -1.01651 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09636 -0.00001 0.00000 -0.00023 -0.00023 -1.09659 D19 1.02896 -0.00002 0.00000 -0.00047 -0.00047 1.02849 D20 -2.00060 0.00000 0.00000 -0.00012 -0.00012 -2.00072 D21 1.12232 0.00001 0.00000 0.00058 0.00058 1.12290 D22 2.18676 -0.00001 0.00000 -0.00049 -0.00049 2.18627 D23 -0.97350 0.00000 0.00000 0.00021 0.00021 -0.97329 D24 0.11890 -0.00001 0.00000 -0.00036 -0.00036 0.11853 D25 -3.04137 0.00000 0.00000 0.00034 0.00034 -3.04103 D26 3.12569 0.00000 0.00000 0.00014 0.00014 3.12583 D27 -0.02015 0.00004 0.00000 0.00139 0.00139 -0.01876 D28 0.00349 -0.00001 0.00000 -0.00058 -0.00058 0.00291 D29 3.14084 0.00003 0.00000 0.00067 0.00067 3.14151 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.662466D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5088 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0747 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5532 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0855 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0847 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6774 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.8019 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5122 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8246 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3127 -DE/DX = 0.0 ! ! A7 A(1,6,7) 111.3427 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.9779 -DE/DX = 0.0 ! ! A9 A(1,6,9) 109.9689 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.4043 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.7302 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.3307 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.4043 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3427 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.7302 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.9689 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.9779 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.8019 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5122 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6774 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8246 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3127 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.2001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9568 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.0888 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 1.1545 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 114.6261 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -6.8122 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) -125.2923 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -64.3041 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 174.2576 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) 55.7775 -DE/DX = 0.0 ! ! D11 D(1,6,7,10) -58.955 -DE/DX = 0.0 ! ! D12 D(1,6,7,11) 58.2281 -DE/DX = 0.0 ! ! D13 D(1,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 62.8169 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.2281 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -62.8169 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.955 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -114.6261 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 64.3041 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 125.2923 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -55.7775 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 6.8122 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -174.2576 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.0888 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -1.1545 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2001 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146647 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246365 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146646 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076939 2.072610 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824729 0.000000 6 C 1.508824 2.505137 2.199104 3.486234 2.763376 7 C 2.528766 3.542041 2.873891 4.419448 3.829143 8 H 2.138128 2.634298 3.073543 3.704988 2.445969 9 H 2.138580 3.225478 2.522214 4.127450 3.546889 10 H 2.741308 3.440224 3.186036 4.250481 3.624258 11 H 2.751806 3.918553 2.668605 4.629387 4.448442 12 C 3.863948 4.832011 4.265488 5.793815 4.917166 13 C 4.832011 5.935588 5.020860 6.851473 6.128061 14 H 4.265488 5.020860 4.876298 6.044064 4.870950 15 H 5.793815 6.851473 6.044064 7.807584 6.945644 16 H 4.917166 6.128061 4.870950 6.945644 6.494986 6 7 8 9 10 6 C 0.000000 7 C 1.553168 0.000000 8 H 1.084743 2.169903 0.000000 9 H 1.085499 2.156643 1.752754 0.000000 10 H 2.156643 1.085499 2.496013 3.040806 0.000000 11 H 2.169903 1.084743 3.059078 2.496013 1.752754 12 C 2.528766 1.508824 2.751806 2.741308 2.138580 13 C 3.542041 2.505137 3.918553 3.440224 3.225478 14 H 2.873891 2.199104 2.668605 3.186036 2.522214 15 H 4.419448 3.486234 4.629387 4.250481 4.127450 16 H 3.829143 2.763376 4.448442 3.624258 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.138128 0.000000 13 C 2.634298 1.316176 0.000000 14 H 3.073543 1.076939 2.072610 0.000000 15 H 3.704988 2.091875 1.073365 2.416114 0.000000 16 H 2.445969 2.092593 1.074661 3.042269 1.824729 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870168 0.454291 -0.169159 2 6 0 2.956062 -0.219074 0.146646 3 1 0 1.890325 1.531032 -0.164872 4 1 0 3.872670 0.274326 0.408369 5 1 0 2.974819 -1.293553 0.152921 6 6 0 0.543920 -0.169428 -0.527757 7 6 0 -0.543920 0.169428 0.527757 8 1 0 0.649299 -1.246365 -0.603717 9 1 0 0.209849 0.198908 -1.492657 10 1 0 -0.209849 -0.198908 1.492657 11 1 0 -0.649299 1.246365 0.603717 12 6 0 -1.870168 -0.454291 0.169159 13 6 0 -2.956062 0.219074 -0.146646 14 1 0 -1.890325 -1.531032 0.164872 15 1 0 -3.872670 -0.274326 -0.408369 16 1 0 -2.974819 1.293553 -0.152921 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982989 1.3639929 1.3467953 1|1|UNPC-CHWS-269|FOpt|RHF|3-21G|C6H10|CK1510|05-Mar-2013|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,1.87016791,0.4542 9065,-0.16915901|C,2.95606212,-0.21907397,0.1466465|H,1.89032475,1.531 03205,-0.16487184|H,3.8726699,0.27432578,0.40836909|H,2.97481857,-1.29 355297,0.15292057|C,0.54392015,-0.16942841,-0.52775682|C,-0.5439201513 ,0.1694284104,0.5277568213|H,0.64929943,-1.24636541,-0.60371652|H,0.20 984901,0.19890841,-1.4926566|H,-0.2098490113,-0.1989084096,1.492656601 3|H,-0.6492994313,1.2463654104,0.6037165213|C,-1.8701679113,-0.4542906 496,0.1691590113|C,-2.9560621213,0.2190739704,-0.1466464987|H,-1.89032 47513,-1.5310320496,0.1648718413|H,-3.8726699013,-0.2743257796,-0.4083 690887|H,-2.9748185713,1.2935529704,-0.1529205687||Version=EM64W-G09Re vC.01|State=1-AG|HF=-231.6925352|RMSD=4.055e-009|RMSF=4.314e-005|Dipol e=0.,0.,0.|Quadrupole=0.1201258,2.1335733,-2.2536991,-0.0285886,1.2090 825,-0.1744024|PG=CI [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 16:23:19 2013.