Entering Link 1 = C:\G03W\l1.exe PID= 2136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %chk=H:\Comp. Labs Deuce\Mod 3\DFT_opt_react_anti2.chk --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Reactant_Anti_Opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54393 0.16988 0.52727 H 0.64951 1.24691 0.60218 H 0.21027 -0.19697 1.49295 C -0.54393 -0.16988 -0.52727 H -0.21027 0.19697 -1.49295 H -0.64951 -1.24691 -0.60218 C -1.87046 0.45421 -0.1693 H -1.89061 1.53096 -0.16574 C 1.87046 -0.45421 0.1693 H 1.89061 -1.53096 0.16574 C 2.95654 0.21897 -0.14666 H 2.97526 1.29345 -0.15348 H 3.87309 -0.27463 -0.4082 C -2.95654 -0.21897 0.14666 H -3.87309 0.27463 0.4082 H -2.97526 -1.29345 0.15348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,9) 1.5091 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,7) 1.5091 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3163 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3163 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.699 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4109 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9634 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3532 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9646 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3624 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3532 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4109 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3624 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.699 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9646 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9634 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5127 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.677 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5127 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.8019 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.677 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8191 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8619 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3187 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8619 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8191 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 62.8378 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -58.229 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.8378 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 58.9332 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -58.9332 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 58.229 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 174.2751 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -6.7897 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 55.8447 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -125.22 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -64.2751 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 114.6602 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.2751 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -114.6602 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -55.8447 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 125.22 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -174.2751 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 6.7897 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 179.0672 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -1.158 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 0.1732 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 179.948 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 1.158 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -179.0672 estimate D2E/DX2 ! ! D28 D(10,9,11,12) -179.948 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.1732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.543927 0.169880 0.527274 2 1 0 0.649513 1.246905 0.602177 3 1 0 0.210269 -0.196972 1.492952 4 6 0 -0.543927 -0.169880 -0.527274 5 1 0 -0.210269 0.196972 -1.492952 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 -1.870465 0.454210 -0.169303 8 1 0 -1.890611 1.530956 -0.165735 9 6 0 1.870465 -0.454210 0.169303 10 1 0 1.890611 -1.530956 0.165735 11 6 0 2.956538 0.218972 -0.146658 12 1 0 2.975256 1.293448 -0.153478 13 1 0 3.873089 -0.274626 -0.408198 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -3.873089 0.274626 0.408198 16 1 0 -2.975256 -1.293448 0.153478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.085560 1.752483 0.000000 4 C 1.552719 2.169617 2.156585 0.000000 5 H 2.156585 2.496227 3.040997 1.085560 0.000000 6 H 2.169617 3.058926 2.496227 1.084778 1.752483 7 C 2.528904 2.752060 2.741639 1.509084 2.138801 8 H 2.873981 2.668820 3.186012 2.199343 2.522809 9 C 1.509084 2.138200 2.138801 2.528904 2.741639 10 H 2.199343 3.073650 2.522809 2.873981 3.186012 11 C 2.505451 2.634343 3.225418 3.542503 3.441171 12 H 2.763546 2.445866 3.546439 3.829582 3.625468 13 H 3.486548 3.705045 4.127548 4.419863 4.251225 14 C 3.542503 3.919170 3.441171 2.505451 3.225418 15 H 4.419863 4.629998 4.251225 3.486548 4.127548 16 H 3.829582 4.449008 3.625468 2.763546 3.546439 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073650 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 3.919170 4.832784 5.021605 1.316267 2.072689 12 H 4.449008 4.917883 4.871675 2.092620 3.042303 13 H 4.629998 5.794540 6.044763 2.091952 2.416193 14 C 2.634343 1.316267 2.072689 4.832784 5.021605 15 H 3.705045 2.091952 2.416193 5.794540 6.044763 16 H 2.445866 2.092620 3.042303 4.917883 4.871675 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936522 6.128920 6.852355 0.000000 15 H 6.852355 6.946460 7.808423 1.073363 0.000000 16 H 6.128920 6.495755 6.946460 1.074661 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.543927 0.169880 0.527274 2 1 0 0.649513 1.246905 0.602177 3 1 0 0.210269 -0.196972 1.492952 4 6 0 -0.543927 -0.169880 -0.527274 5 1 0 -0.210269 0.196972 -1.492952 6 1 0 -0.649513 -1.246905 -0.602177 7 6 0 -1.870465 0.454210 -0.169303 8 1 0 -1.890611 1.530956 -0.165735 9 6 0 1.870465 -0.454210 0.169303 10 1 0 1.890611 -1.530956 0.165735 11 6 0 2.956538 0.218972 -0.146658 12 1 0 2.975256 1.293448 -0.153478 13 1 0 3.873089 -0.274626 -0.408198 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -3.873089 0.274626 0.408198 16 1 0 -2.975256 -1.293448 0.153478 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037715 1.3636356 1.3463992 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814078620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609561886 A.U. after 13 cycles Convg = 0.2662D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18326 -10.18234 -10.18234 -10.17031 Alpha occ. eigenvalues -- -10.17031 -0.81013 -0.77122 -0.71178 -0.63157 Alpha occ. eigenvalues -- -0.55832 -0.54968 -0.47879 -0.46002 -0.44101 Alpha occ. eigenvalues -- -0.40208 -0.40157 -0.38038 -0.35152 -0.34128 Alpha occ. eigenvalues -- -0.32613 -0.26171 -0.24780 Alpha virt. eigenvalues -- 0.02329 0.03335 0.11081 0.11819 0.13256 Alpha virt. eigenvalues -- 0.15105 0.15609 0.16310 0.19168 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20897 0.24106 0.29670 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48662 0.50992 0.53035 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58120 0.60412 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70101 Alpha virt. eigenvalues -- 0.75202 0.76891 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90949 0.91330 0.94478 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97898 1.00190 1.11365 Alpha virt. eigenvalues -- 1.18442 1.19751 1.31215 1.32472 1.34789 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49148 1.60044 1.61907 Alpha virt. eigenvalues -- 1.68256 1.71871 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95284 2.00597 2.00696 2.02942 Alpha virt. eigenvalues -- 2.10822 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64055 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94839 4.11911 4.14373 4.19007 4.33363 Alpha virt. eigenvalues -- 4.40020 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051551 0.369315 0.364658 0.355180 -0.043128 -0.038309 2 H 0.369315 0.594887 -0.035796 -0.038309 -0.004715 0.005538 3 H 0.364658 -0.035796 0.592170 -0.043128 0.006384 -0.004715 4 C 0.355180 -0.038309 -0.043128 5.051551 0.364658 0.369315 5 H -0.043128 -0.004715 0.006384 0.364658 0.592170 -0.035796 6 H -0.038309 0.005538 -0.004715 0.369315 -0.035796 0.594887 7 C -0.043144 -0.002161 0.000365 0.389184 -0.031333 -0.037323 8 H -0.001889 0.003951 -0.000183 -0.057368 -0.002371 0.005546 9 C 0.389184 -0.037323 -0.031333 -0.043144 0.000365 -0.002161 10 H -0.057368 0.005546 -0.002371 -0.001889 -0.000183 0.003951 11 C -0.032572 -0.007220 0.001488 -0.002430 0.002029 0.000078 12 H -0.013608 0.007239 0.000174 0.000233 0.000100 0.000025 13 H 0.005337 0.000047 -0.000224 -0.000112 -0.000066 0.000005 14 C -0.002430 0.000078 0.002029 -0.032572 0.001488 -0.007220 15 H -0.000112 0.000005 -0.000066 0.005337 -0.000224 0.000047 16 H 0.000233 0.000025 0.000100 -0.013608 0.000174 0.007239 7 8 9 10 11 12 1 C -0.043144 -0.001889 0.389184 -0.057368 -0.032572 -0.013608 2 H -0.002161 0.003951 -0.037323 0.005546 -0.007220 0.007239 3 H 0.000365 -0.000183 -0.031333 -0.002371 0.001488 0.000174 4 C 0.389184 -0.057368 -0.043144 -0.001889 -0.002430 0.000233 5 H -0.031333 -0.002371 0.000365 -0.000183 0.002029 0.000100 6 H -0.037323 0.005546 -0.002161 0.003951 0.000078 0.000025 7 C 4.758486 0.368933 0.004240 0.000007 -0.000024 -0.000013 8 H 0.368933 0.610556 0.000007 0.000006 0.000001 0.000000 9 C 0.004240 0.000007 4.758486 0.368933 0.696039 -0.035486 10 H 0.000007 0.000006 0.368933 0.610556 -0.049092 0.006649 11 C -0.000024 0.000001 0.696039 -0.049092 4.993769 0.370518 12 H -0.000013 0.000000 -0.035486 0.006649 0.370518 0.575916 13 H 0.000002 0.000000 -0.024954 -0.008982 0.366708 -0.045736 14 C 0.696039 -0.049092 -0.000024 0.000001 -0.000002 0.000000 15 H -0.024954 -0.008982 0.000002 0.000000 0.000000 0.000000 16 H -0.035486 0.006649 -0.000013 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005337 -0.002430 -0.000112 0.000233 2 H 0.000047 0.000078 0.000005 0.000025 3 H -0.000224 0.002029 -0.000066 0.000100 4 C -0.000112 -0.032572 0.005337 -0.013608 5 H -0.000066 0.001488 -0.000224 0.000174 6 H 0.000005 -0.007220 0.000047 0.007239 7 C 0.000002 0.696039 -0.024954 -0.035486 8 H 0.000000 -0.049092 -0.008982 0.006649 9 C -0.024954 -0.000024 0.000002 -0.000013 10 H -0.008982 0.000001 0.000000 0.000000 11 C 0.366708 -0.000002 0.000000 0.000000 12 H -0.045736 0.000000 0.000000 0.000000 13 H 0.570528 0.000000 0.000000 0.000000 14 C 0.000000 4.993769 0.366708 0.370518 15 H 0.000000 0.366708 0.570528 -0.045736 16 H 0.000000 0.370518 -0.045736 0.575916 Mulliken atomic charges: 1 1 C -0.302898 2 H 0.138892 3 H 0.150448 4 C -0.302898 5 H 0.150448 6 H 0.138892 7 C -0.042819 8 H 0.124234 9 C -0.042819 10 H 0.124234 11 C -0.339290 12 H 0.133987 13 H 0.137445 14 C -0.339290 15 H 0.137445 16 H 0.133987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013557 2 H 0.000000 3 H 0.000000 4 C -0.013557 5 H 0.000000 6 H 0.000000 7 C 0.081416 8 H 0.000000 9 C 0.081416 10 H 0.000000 11 C -0.067858 12 H 0.000000 13 H 0.000000 14 C -0.067858 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3206 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= -38.4318 YY= -35.6269 ZZ= -40.3333 XY= -0.1199 XZ= -1.2059 YZ= -0.2598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3011 YY= 2.5038 ZZ= -2.2026 XY= -0.1199 XZ= -1.2059 YZ= -0.2598 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= -1015.1184 YYYY= -98.7851 ZZZZ= -86.3320 XXXY= -6.2961 XXXZ= -27.8338 YYYX= 0.9401 YYYZ= -0.2298 ZZZX= 0.1008 ZZZY= -1.1409 XXYY= -182.6571 XXZZ= -209.6917 YYZZ= -33.1680 XXYZ= 1.1762 YYXZ= -0.2529 ZZXY= -0.1636 N-N= 2.130814078620D+02 E-N=-9.683622743339D+02 KE= 2.324998792401D+02 Symmetry AG KE= 1.178141700924D+02 Symmetry AU KE= 1.146857091478D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003703168 -0.008505162 -0.012426373 2 1 0.000993036 0.008105742 0.001356711 3 1 -0.002863237 -0.002127459 0.007748755 4 6 -0.003703168 0.008505162 0.012426373 5 1 0.002863237 0.002127459 -0.007748755 6 1 -0.000993036 -0.008105742 -0.001356711 7 6 0.018986187 -0.001695014 -0.007096425 8 1 -0.000405964 0.010232116 0.000324654 9 6 -0.018986187 0.001695014 0.007096425 10 1 0.000405964 -0.010232116 -0.000324654 11 6 0.010218092 0.004665658 -0.002862131 12 1 0.000126178 0.010001981 -0.000012935 13 1 0.008681400 -0.004417199 -0.002526320 14 6 -0.010218092 -0.004665658 0.002862131 15 1 -0.008681400 0.004417199 0.002526320 16 1 -0.000126178 -0.010001981 0.000012935 ------------------------------------------------------------------- Cartesian Forces: Max 0.018986187 RMS 0.007176708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022238830 RMS 0.005312407 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00646 0.00646 0.01713 0.01713 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31443 0.31443 Eigenvalues --- 0.35331 0.35331 0.35423 0.35423 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62871 0.628711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23819387D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02333564 RMS(Int)= 0.00008469 Iteration 2 RMS(Cart)= 0.00008686 RMS(Int)= 0.00001659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R2 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R3 2.93421 0.00008 0.00000 0.00029 0.00029 2.93450 R4 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R5 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R6 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R7 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R8 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R9 2.48739 0.02224 0.00000 0.03514 0.03514 2.52252 R10 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R11 2.48739 0.02224 0.00000 0.03514 0.03514 2.52252 R12 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R13 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 R14 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 R15 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 A1 1.87970 -0.00006 0.00000 -0.00938 -0.00940 1.87031 A2 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A3 1.91922 -0.00119 0.00000 -0.00430 -0.00436 1.91486 A4 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A5 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A6 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A7 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A8 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A9 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A10 1.87970 -0.00006 0.00000 -0.00938 -0.00940 1.87031 A11 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A12 1.91922 -0.00119 0.00000 -0.00430 -0.00436 1.91486 A13 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A14 2.17820 0.00158 0.00000 0.00704 0.00704 2.18524 A15 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 A16 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A17 2.17820 0.00158 0.00000 0.00704 0.00704 2.18524 A18 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 A19 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A20 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A21 2.03014 -0.00012 0.00000 -0.00072 -0.00072 2.02942 A22 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A23 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A24 2.03014 -0.00012 0.00000 -0.00072 -0.00072 2.02942 D1 1.09673 0.00081 0.00000 0.01283 0.01284 1.10957 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01629 0.00031 0.00000 0.00667 0.00671 -1.00958 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09673 -0.00081 0.00000 -0.01283 -0.01284 -1.10957 D6 1.02858 -0.00050 0.00000 -0.00616 -0.00613 1.02245 D7 -1.02858 0.00050 0.00000 0.00616 0.00613 -1.02245 D8 1.01629 -0.00031 0.00000 -0.00667 -0.00671 1.00958 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04167 -0.00053 0.00000 0.00361 0.00362 3.04529 D11 -0.11850 -0.00058 0.00000 0.00095 0.00096 -0.11754 D12 0.97467 0.00060 0.00000 0.01798 0.01798 0.99266 D13 -2.18550 0.00054 0.00000 0.01532 0.01533 -2.17017 D14 -1.12181 0.00036 0.00000 0.01423 0.01421 -1.10760 D15 2.00120 0.00030 0.00000 0.01157 0.01156 2.01275 D16 1.12181 -0.00036 0.00000 -0.01423 -0.01421 1.10760 D17 -2.00120 -0.00030 0.00000 -0.01157 -0.01156 -2.01275 D18 -0.97467 -0.00060 0.00000 -0.01798 -0.01798 -0.99266 D19 2.18550 -0.00054 0.00000 -0.01532 -0.01533 2.17017 D20 -3.04167 0.00053 0.00000 -0.00361 -0.00362 -3.04529 D21 0.11850 0.00058 0.00000 -0.00095 -0.00096 0.11754 D22 3.12531 -0.00007 0.00000 -0.00260 -0.00259 3.12272 D23 -0.02021 -0.00006 0.00000 -0.00216 -0.00215 -0.02237 D24 0.00302 -0.00002 0.00000 0.00012 0.00012 0.00314 D25 3.14068 0.00000 0.00000 0.00056 0.00056 3.14124 D26 0.02021 0.00006 0.00000 0.00216 0.00215 0.02237 D27 -3.12531 0.00007 0.00000 0.00260 0.00259 -3.12272 D28 -3.14068 0.00000 0.00000 -0.00056 -0.00056 -3.14124 D29 -0.00302 0.00002 0.00000 -0.00012 -0.00012 -0.00314 Item Value Threshold Converged? Maximum Force 0.022239 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.077845 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-2.145543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551224 0.169081 0.520017 2 1 0 0.661058 1.257758 0.597411 3 1 0 0.216454 -0.193352 1.501066 4 6 0 -0.551224 -0.169081 -0.520017 5 1 0 -0.216454 0.193352 -1.501066 6 1 0 -0.661058 -1.257758 -0.597411 7 6 0 -1.879346 0.452425 -0.167930 8 1 0 -1.898187 1.543897 -0.159297 9 6 0 1.879346 -0.452425 0.167930 10 1 0 1.898187 -1.543897 0.159297 11 6 0 2.986594 0.224026 -0.145546 12 1 0 3.011064 1.312684 -0.148927 13 1 0 3.914283 -0.279288 -0.408373 14 6 0 -2.986594 -0.224026 0.145546 15 1 0 -3.914283 0.279288 0.408373 16 1 0 -3.011064 -1.312684 0.148927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096938 0.000000 3 H 1.098128 1.766348 0.000000 4 C 1.552872 2.180399 2.162104 0.000000 5 H 2.162104 2.511293 3.057735 1.098128 0.000000 6 H 2.180399 3.082760 2.511293 1.096938 1.766348 7 C 2.541894 2.772717 2.755894 1.508026 2.146994 8 H 2.889845 2.684067 3.201023 2.208783 2.540186 9 C 1.508026 2.143223 2.146994 2.541894 2.755894 10 H 2.208783 3.093817 2.540186 2.889845 3.201023 11 C 2.525277 2.651171 3.249494 3.579234 3.478202 12 H 2.793945 2.466286 3.577774 3.875981 3.673970 13 H 3.517544 3.735986 4.162606 4.468262 4.298879 14 C 3.579234 3.962983 3.478202 2.525277 3.249494 15 H 4.468262 4.682615 4.298879 3.517544 4.162606 16 H 3.875981 4.504752 3.673970 2.793945 3.577774 6 7 8 9 10 6 H 0.000000 7 C 2.143223 0.000000 8 H 3.093817 1.091669 0.000000 9 C 2.772717 3.880634 4.285106 0.000000 10 H 2.684067 4.285106 4.903921 1.091669 0.000000 11 C 3.962983 4.871349 5.059974 1.334860 2.098360 12 H 4.504752 4.965533 4.914704 2.120565 3.081161 13 H 4.682615 5.844601 6.096791 2.122044 2.446657 14 C 2.651171 1.334860 2.098360 4.871349 5.059974 15 H 3.735986 2.122044 2.446657 5.844601 6.096791 16 H 2.466286 2.120565 3.081161 4.965533 4.914704 11 12 13 14 15 11 C 0.000000 12 H 1.088938 0.000000 13 H 1.087663 1.848647 0.000000 14 C 5.997038 6.198395 6.923293 0.000000 15 H 6.923293 7.024167 7.890852 1.087663 0.000000 16 H 6.198395 6.576268 7.024167 1.088938 1.848647 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.551224 0.169081 0.520017 2 1 0 0.661058 1.257758 0.597411 3 1 0 0.216454 -0.193352 1.501066 4 6 0 -0.551224 -0.169081 -0.520017 5 1 0 -0.216454 0.193352 -1.501066 6 1 0 -0.661058 -1.257758 -0.597411 7 6 0 -1.879346 0.452425 -0.167930 8 1 0 -1.898187 1.543897 -0.159297 9 6 0 1.879346 -0.452425 0.167930 10 1 0 1.898187 -1.543897 0.159297 11 6 0 2.986594 0.224026 -0.145546 12 1 0 3.011064 1.312684 -0.148927 13 1 0 3.914283 -0.279288 -0.408373 14 6 0 -2.986594 -0.224026 0.145546 15 1 0 -3.914283 0.279288 0.408373 16 1 0 -3.011064 -1.312684 0.148927 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8633573 1.3409242 1.3228040 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4225221101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611613017 A.U. after 11 cycles Convg = 0.2305D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080316 -0.001716169 -0.002935515 2 1 -0.000192595 0.000440852 0.000370443 3 1 0.000043010 0.000274412 0.000758098 4 6 -0.001080316 0.001716169 0.002935515 5 1 -0.000043010 -0.000274412 -0.000758098 6 1 0.000192595 -0.000440852 -0.000370443 7 6 0.000949909 -0.001794488 -0.000353811 8 1 -0.000666957 -0.000000946 0.000371735 9 6 -0.000949909 0.001794488 0.000353811 10 1 0.000666957 0.000000946 -0.000371735 11 6 -0.000550934 -0.000971349 0.000249839 12 1 -0.000342476 -0.000285398 0.000042326 13 1 -0.000526898 -0.000026053 0.000316590 14 6 0.000550934 0.000971349 -0.000249839 15 1 0.000526898 0.000026053 -0.000316590 16 1 0.000342476 0.000285398 -0.000042326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935515 RMS 0.000923520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001969684 RMS 0.000578425 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.11D-01 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01712 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04087 Eigenvalues --- 0.04089 0.05360 0.05417 0.09242 0.09252 Eigenvalues --- 0.12787 0.12805 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21832 0.21956 Eigenvalues --- 0.22001 0.22005 0.27331 0.30822 0.31443 Eigenvalues --- 0.34864 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36808 0.37731 Eigenvalues --- 0.62871 0.670751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.74157230D-05. Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00878220 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R2 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R3 2.93450 -0.00148 -0.00001 -0.00529 -0.00530 2.92920 R4 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R5 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R6 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R7 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R8 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 R9 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R10 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 R11 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R12 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R13 2.05538 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R14 2.05538 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R15 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05755 A1 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A2 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A3 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A4 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A5 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A6 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A7 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A8 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A9 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A10 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A11 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A12 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A13 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A14 2.18524 0.00000 -0.00013 0.00030 0.00017 2.18542 A15 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 A16 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A17 2.18524 0.00000 -0.00013 0.00030 0.00017 2.18542 A18 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 A19 2.12468 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A20 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A21 2.02942 0.00043 0.00001 0.00262 0.00264 2.03206 A22 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A23 2.12468 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A24 2.02942 0.00043 0.00001 0.00262 0.00264 2.03206 D1 1.10957 0.00027 -0.00023 0.00560 0.00538 1.11495 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00958 0.00022 -0.00012 0.00410 0.00398 -1.00559 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.10957 -0.00027 0.00023 -0.00560 -0.00538 -1.11495 D6 1.02245 -0.00005 0.00011 -0.00150 -0.00140 1.02105 D7 -1.02245 0.00005 -0.00011 0.00150 0.00140 -1.02105 D8 1.00958 -0.00022 0.00012 -0.00410 -0.00398 1.00559 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.04529 -0.00010 -0.00006 0.01073 0.01066 3.05595 D11 -0.11754 -0.00005 -0.00002 0.01391 0.01389 -0.10365 D12 0.99266 0.00029 -0.00032 0.01720 0.01687 1.00953 D13 -2.17017 0.00035 -0.00027 0.02038 0.02011 -2.15007 D14 -1.10760 0.00005 -0.00025 0.01431 0.01405 -1.09355 D15 2.01275 0.00010 -0.00021 0.01748 0.01728 2.03004 D16 1.10760 -0.00005 0.00025 -0.01431 -0.01405 1.09355 D17 -2.01275 -0.00010 0.00021 -0.01748 -0.01728 -2.03004 D18 -0.99266 -0.00029 0.00032 -0.01720 -0.01687 -1.00953 D19 2.17017 -0.00035 0.00027 -0.02038 -0.02011 2.15007 D20 -3.04529 0.00010 0.00006 -0.01073 -0.01066 -3.05595 D21 0.11754 0.00005 0.00002 -0.01391 -0.01389 0.10365 D22 3.12272 0.00017 0.00005 0.00582 0.00586 3.12858 D23 -0.02237 0.00008 0.00004 0.00309 0.00312 -0.01924 D24 0.00314 0.00010 0.00000 0.00242 0.00242 0.00557 D25 3.14124 0.00001 -0.00001 -0.00031 -0.00032 3.14093 D26 0.02237 -0.00008 -0.00004 -0.00309 -0.00312 0.01924 D27 -3.12272 -0.00017 -0.00005 -0.00582 -0.00586 -3.12858 D28 -3.14124 -0.00001 0.00001 0.00031 0.00032 -3.14093 D29 -0.00314 -0.00010 0.00000 -0.00242 -0.00242 -0.00557 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.025204 0.001800 NO RMS Displacement 0.008783 0.001200 NO Predicted change in Energy=-5.023973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553911 0.171470 0.514255 2 1 0 0.662837 1.261441 0.587276 3 1 0 0.225620 -0.183033 1.501598 4 6 0 -0.553911 -0.171470 -0.514255 5 1 0 -0.225620 0.183033 -1.501598 6 1 0 -0.662837 -1.261441 -0.587276 7 6 0 -1.878222 0.450438 -0.161647 8 1 0 -1.899107 1.542111 -0.145959 9 6 0 1.878222 -0.450438 0.161647 10 1 0 1.899107 -1.542111 0.145959 11 6 0 2.987747 0.223909 -0.142866 12 1 0 3.013662 1.312405 -0.139665 13 1 0 3.914955 -0.281443 -0.401644 14 6 0 -2.987747 -0.223909 0.142866 15 1 0 -3.914955 0.281443 0.401644 16 1 0 -3.013662 -1.312405 0.139665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097832 0.000000 3 H 1.099224 1.764554 0.000000 4 C 1.550068 2.178779 2.161357 0.000000 5 H 2.161357 2.513108 3.058890 1.099224 0.000000 6 H 2.178779 3.082518 2.513108 1.097832 1.764554 7 C 2.539673 2.770486 2.755689 1.504958 2.144310 8 H 2.886493 2.679546 3.194532 2.209423 2.546646 9 C 1.504958 2.142160 2.144310 2.539673 2.755689 10 H 2.209423 3.095647 2.546646 2.886493 3.194532 11 C 2.521530 2.648544 3.240248 3.582959 3.489062 12 H 2.789215 2.461183 3.564163 3.881982 3.690974 13 H 3.512921 3.732925 4.152494 4.471637 4.309292 14 C 3.582959 3.966173 3.489062 2.521530 3.240248 15 H 4.471637 4.685193 4.309292 3.512921 4.152494 16 H 3.881982 4.510176 3.690974 2.789215 3.564163 6 7 8 9 10 6 H 0.000000 7 C 2.142160 0.000000 8 H 3.095647 1.091986 0.000000 9 C 2.770486 3.876463 4.281715 0.000000 10 H 2.679546 4.281715 4.901436 1.091986 0.000000 11 C 3.966173 4.871275 5.061522 1.333611 2.094608 12 H 4.510176 4.967293 4.918141 2.118402 3.077674 13 H 4.685193 5.844155 6.098692 2.119938 2.439835 14 C 2.648544 1.333611 2.094608 4.871275 5.061522 15 H 3.732925 2.119938 2.439835 5.844155 6.098692 16 H 2.461183 2.118402 3.077674 4.967293 4.918141 11 12 13 14 15 11 C 0.000000 12 H 1.088809 0.000000 13 H 1.087227 1.849679 0.000000 14 C 5.999059 6.201370 6.924384 0.000000 15 H 6.924384 7.025783 7.891109 1.087227 0.000000 16 H 6.201370 6.579992 7.025783 1.088809 1.849679 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.553911 0.171470 0.514255 2 1 0 0.662837 1.261441 0.587276 3 1 0 0.225620 -0.183033 1.501598 4 6 0 -0.553911 -0.171470 -0.514255 5 1 0 -0.225620 0.183033 -1.501598 6 1 0 -0.662837 -1.261441 -0.587276 7 6 0 -1.878222 0.450438 -0.161647 8 1 0 -1.899107 1.542111 -0.145959 9 6 0 1.878222 -0.450438 0.161647 10 1 0 1.899107 -1.542111 0.145959 11 6 0 2.987747 0.223909 -0.142866 12 1 0 3.013662 1.312405 -0.139665 13 1 0 3.914955 -0.281443 -0.401644 14 6 0 -2.987747 -0.223909 0.142866 15 1 0 -3.914955 0.281443 0.401644 16 1 0 -3.013662 -1.312405 0.139665 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0038360 1.3411054 1.3222385 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5714709971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611679452 A.U. after 9 cycles Convg = 0.7560D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132823 -0.000547587 -0.000943958 2 1 -0.000022750 -0.000014945 0.000093715 3 1 0.000044884 0.000182501 0.000190774 4 6 -0.000132823 0.000547587 0.000943958 5 1 -0.000044884 -0.000182501 -0.000190774 6 1 0.000022750 0.000014945 -0.000093715 7 6 0.000293554 -0.000294192 -0.000185278 8 1 -0.000114938 -0.000134712 0.000176973 9 6 -0.000293554 0.000294192 0.000185278 10 1 0.000114938 0.000134712 -0.000176973 11 6 0.000274603 -0.000060172 0.000120536 12 1 -0.000069123 -0.000188853 -0.000048843 13 1 -0.000230242 0.000051289 0.000102846 14 6 -0.000274603 0.000060172 -0.000120536 15 1 0.000230242 -0.000051289 -0.000102846 16 1 0.000069123 0.000188853 0.000048843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943958 RMS 0.000270965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395791 RMS 0.000140155 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 5.91D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00472 0.00646 0.01701 0.01705 Eigenvalues --- 0.03144 0.03196 0.03196 0.03218 0.04058 Eigenvalues --- 0.04059 0.04989 0.05405 0.09179 0.09291 Eigenvalues --- 0.12813 0.12880 0.15552 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21267 0.21948 Eigenvalues --- 0.22000 0.22035 0.27173 0.31443 0.31796 Eigenvalues --- 0.35059 0.35331 0.35423 0.35481 0.36367 Eigenvalues --- 0.36430 0.36647 0.36712 0.36808 0.37339 Eigenvalues --- 0.62871 0.681501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52346238D-05. Quartic linear search produced a step of 0.50097. Iteration 1 RMS(Cart)= 0.01116500 RMS(Int)= 0.00004424 Iteration 2 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R2 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R3 2.92920 -0.00040 -0.00265 -0.00030 -0.00295 2.92625 R4 2.84396 -0.00031 -0.00290 0.00053 -0.00237 2.84159 R5 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R6 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R7 2.84396 -0.00031 -0.00290 0.00053 -0.00237 2.84159 R8 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R9 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R10 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R11 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R12 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R13 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 R15 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 1.86511 -0.00006 -0.00260 -0.00132 -0.00392 1.86118 A2 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A3 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A4 1.88724 -0.00004 0.00061 -0.00017 0.00043 1.88768 A5 1.91770 -0.00010 -0.00056 -0.00009 -0.00066 1.91704 A6 1.96277 0.00033 0.00156 0.00209 0.00365 1.96642 A7 1.88724 -0.00004 0.00061 -0.00017 0.00043 1.88768 A8 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A9 1.96277 0.00033 0.00156 0.00209 0.00365 1.96642 A10 1.86511 -0.00006 -0.00260 -0.00132 -0.00392 1.86118 A11 1.91770 -0.00010 -0.00056 -0.00009 -0.00066 1.91704 A12 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A13 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02068 A14 2.18542 0.00015 0.00009 0.00106 0.00114 2.18656 A15 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 A16 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02068 A17 2.18542 0.00015 0.00009 0.00106 0.00114 2.18656 A18 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 A19 2.12309 -0.00002 -0.00080 0.00037 -0.00043 2.12266 A20 2.12803 -0.00006 -0.00053 -0.00019 -0.00072 2.12731 A21 2.03206 0.00008 0.00132 -0.00017 0.00115 2.03320 A22 2.12803 -0.00006 -0.00053 -0.00019 -0.00072 2.12731 A23 2.12309 -0.00002 -0.00080 0.00037 -0.00043 2.12266 A24 2.03206 0.00008 0.00132 -0.00017 0.00115 2.03320 D1 1.11495 0.00011 0.00269 0.00147 0.00416 1.11911 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00559 0.00006 0.00199 0.00037 0.00236 -1.00323 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11495 -0.00011 -0.00269 -0.00147 -0.00416 -1.11911 D6 1.02105 -0.00006 -0.00070 -0.00110 -0.00180 1.01925 D7 -1.02105 0.00006 0.00070 0.00110 0.00180 -1.01925 D8 1.00559 -0.00006 -0.00199 -0.00037 -0.00236 1.00323 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.05595 -0.00003 0.00534 0.01086 0.01620 3.07215 D11 -0.10365 -0.00002 0.00696 0.01118 0.01814 -0.08551 D12 1.00953 0.00017 0.00845 0.01314 0.02159 1.03112 D13 -2.15007 0.00019 0.01007 0.01346 0.02353 -2.12654 D14 -1.09355 0.00007 0.00704 0.01203 0.01907 -1.07448 D15 2.03004 0.00009 0.00866 0.01235 0.02101 2.05105 D16 1.09355 -0.00007 -0.00704 -0.01203 -0.01907 1.07448 D17 -2.03004 -0.00009 -0.00866 -0.01235 -0.02101 -2.05105 D18 -1.00953 -0.00017 -0.00845 -0.01314 -0.02159 -1.03112 D19 2.15007 -0.00019 -0.01007 -0.01346 -0.02353 2.12654 D20 -3.05595 0.00003 -0.00534 -0.01086 -0.01620 -3.07215 D21 0.10365 0.00002 -0.00696 -0.01118 -0.01814 0.08551 D22 3.12858 0.00004 0.00294 0.00000 0.00293 3.13151 D23 -0.01924 0.00007 0.00156 0.00232 0.00388 -0.01536 D24 0.00557 0.00002 0.00121 -0.00033 0.00089 0.00645 D25 3.14093 0.00005 -0.00016 0.00199 0.00184 -3.14042 D26 0.01924 -0.00007 -0.00156 -0.00232 -0.00388 0.01536 D27 -3.12858 -0.00004 -0.00294 0.00000 -0.00293 -3.13151 D28 -3.14093 -0.00005 0.00016 -0.00199 -0.00184 3.14042 D29 -0.00557 -0.00002 -0.00121 0.00033 -0.00089 -0.00645 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.030540 0.001800 NO RMS Displacement 0.011158 0.001200 NO Predicted change in Energy=-1.615773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557352 0.174908 0.508166 2 1 0 0.666123 1.265584 0.574211 3 1 0 0.235899 -0.170215 1.501650 4 6 0 -0.557352 -0.174908 -0.508166 5 1 0 -0.235899 0.170215 -1.501650 6 1 0 -0.666123 -1.265584 -0.574211 7 6 0 -1.879795 0.447578 -0.154928 8 1 0 -1.899244 1.539031 -0.129798 9 6 0 1.879795 -0.447578 0.154928 10 1 0 1.899244 -1.539031 0.129798 11 6 0 2.993468 0.224467 -0.138575 12 1 0 3.022947 1.312553 -0.128060 13 1 0 3.919373 -0.283158 -0.395754 14 6 0 -2.993468 -0.224467 0.138575 15 1 0 -3.919373 0.283158 0.395754 16 1 0 -3.022947 -1.312553 0.128060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098074 0.000000 3 H 1.099751 1.762599 0.000000 4 C 1.548505 2.177946 2.160701 0.000000 5 H 2.160701 2.514493 3.059133 1.099751 0.000000 6 H 2.177946 3.082299 2.514493 1.098074 1.762599 7 C 2.540419 2.771728 2.757186 1.503702 2.143125 8 H 2.881440 2.674231 3.184648 2.209394 2.553889 9 C 1.503702 2.140962 2.143125 2.540419 2.757186 10 H 2.209394 3.095796 2.553889 2.881440 3.184648 11 C 2.520990 2.647361 3.232692 3.592272 3.505670 12 H 2.788938 2.459676 3.552773 3.895582 3.716417 13 H 3.511421 3.731362 4.144982 4.479444 4.323752 14 C 3.592272 3.975253 3.505670 2.520990 3.232692 15 H 4.479444 4.692950 4.323752 3.511421 4.144982 16 H 3.895582 4.522729 3.716417 2.788938 3.552773 6 7 8 9 10 6 H 0.000000 7 C 2.140962 0.000000 8 H 3.095796 1.091916 0.000000 9 C 2.771728 3.877090 4.278880 0.000000 10 H 2.674231 4.278880 4.895954 1.091916 0.000000 11 C 3.975253 4.878394 5.066239 1.333438 2.092672 12 H 4.522729 4.978532 4.927399 2.117767 3.075830 13 H 4.692950 5.849984 6.103065 2.119000 2.436050 14 C 2.647361 1.333438 2.092672 4.878394 5.066239 15 H 3.731362 2.119000 2.436050 5.849984 6.103065 16 H 2.459676 2.117767 3.075830 4.978532 4.927399 11 12 13 14 15 11 C 0.000000 12 H 1.088536 0.000000 13 H 1.086796 1.849739 0.000000 14 C 6.010137 6.215365 6.933708 0.000000 15 H 6.933708 7.037744 7.898932 1.086796 0.000000 16 H 6.215365 6.596181 7.037744 1.088536 1.849739 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.557352 0.174908 0.508166 2 1 0 0.666123 1.265584 0.574211 3 1 0 0.235899 -0.170215 1.501650 4 6 0 -0.557352 -0.174908 -0.508166 5 1 0 -0.235899 0.170215 -1.501650 6 1 0 -0.666123 -1.265584 -0.574211 7 6 0 -1.879795 0.447578 -0.154928 8 1 0 -1.899244 1.539031 -0.129798 9 6 0 1.879795 -0.447578 0.154928 10 1 0 1.899244 -1.539031 0.129798 11 6 0 2.993468 0.224467 -0.138575 12 1 0 3.022947 1.312553 -0.128060 13 1 0 3.919373 -0.283158 -0.395754 14 6 0 -2.993468 -0.224467 0.138575 15 1 0 -3.919373 0.283158 0.395754 16 1 0 -3.022947 -1.312553 0.128060 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1653156 1.3376693 1.3179986 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5514671885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611698343 A.U. after 9 cycles Convg = 0.6801D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321840 0.000215739 0.000237910 2 1 0.000021541 -0.000063340 -0.000078953 3 1 0.000065160 0.000004399 -0.000043476 4 6 0.000321840 -0.000215739 -0.000237910 5 1 -0.000065160 -0.000004399 0.000043476 6 1 -0.000021541 0.000063340 0.000078953 7 6 -0.000186058 0.000241090 0.000136736 8 1 0.000110474 -0.000029332 0.000015125 9 6 0.000186058 -0.000241090 -0.000136736 10 1 -0.000110474 0.000029332 -0.000015125 11 6 0.000031484 0.000149586 0.000069779 12 1 0.000046520 -0.000001739 -0.000030147 13 1 0.000036387 -0.000001874 0.000021977 14 6 -0.000031484 -0.000149586 -0.000069779 15 1 -0.000036387 0.000001874 -0.000021977 16 1 -0.000046520 0.000001739 0.000030147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321840 RMS 0.000126070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220505 RMS 0.000061665 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.17D+00 RLast= 7.11D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00323 0.00646 0.01690 0.01702 Eigenvalues --- 0.03126 0.03196 0.03196 0.03220 0.04028 Eigenvalues --- 0.04031 0.05394 0.05424 0.09191 0.09332 Eigenvalues --- 0.12841 0.12906 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21784 0.21943 Eigenvalues --- 0.22000 0.22042 0.27194 0.31443 0.33612 Eigenvalues --- 0.35277 0.35331 0.35423 0.35785 0.36367 Eigenvalues --- 0.36515 0.36647 0.36747 0.36808 0.37485 Eigenvalues --- 0.62871 0.695831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.69490102D-06. Quartic linear search produced a step of 0.21833. Iteration 1 RMS(Cart)= 0.00561039 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R2 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R3 2.92625 -0.00001 -0.00065 -0.00014 -0.00079 2.92546 R4 2.84159 0.00022 -0.00052 0.00059 0.00008 2.84166 R5 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R6 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R7 2.84159 0.00022 -0.00052 0.00059 0.00008 2.84166 R8 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 R9 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R10 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 R11 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R12 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 R13 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R14 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R15 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 A1 1.86118 0.00002 -0.00086 0.00061 -0.00025 1.86094 A2 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A3 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A4 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A5 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A6 1.96642 -0.00004 0.00080 -0.00051 0.00029 1.96671 A7 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A8 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A9 1.96642 -0.00004 0.00080 -0.00051 0.00029 1.96671 A10 1.86118 0.00002 -0.00086 0.00061 -0.00025 1.86094 A11 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A12 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A13 2.02068 -0.00010 0.00038 -0.00055 -0.00017 2.02051 A14 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18669 A15 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07590 A16 2.02068 -0.00010 0.00038 -0.00055 -0.00017 2.02051 A17 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18669 A18 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07590 A19 2.12266 0.00006 -0.00009 0.00038 0.00029 2.12295 A20 2.12731 -0.00002 -0.00016 -0.00015 -0.00030 2.12700 A21 2.03320 -0.00005 0.00025 -0.00024 0.00001 2.03322 A22 2.12731 -0.00002 -0.00016 -0.00015 -0.00030 2.12700 A23 2.12266 0.00006 -0.00009 0.00038 0.00029 2.12295 A24 2.03320 -0.00005 0.00025 -0.00024 0.00001 2.03322 D1 1.11911 -0.00005 0.00091 -0.00097 -0.00006 1.11905 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00323 -0.00002 0.00052 -0.00037 0.00014 -1.00309 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11911 0.00005 -0.00091 0.00097 0.00006 -1.11905 D6 1.01925 0.00003 -0.00039 0.00059 0.00020 1.01945 D7 -1.01925 -0.00003 0.00039 -0.00059 -0.00020 -1.01945 D8 1.00323 0.00002 -0.00052 0.00037 -0.00014 1.00309 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.07215 0.00003 0.00354 0.00509 0.00863 3.08078 D11 -0.08551 0.00005 0.00396 0.00664 0.01060 -0.07490 D12 1.03112 0.00002 0.00471 0.00463 0.00934 1.04046 D13 -2.12654 0.00004 0.00514 0.00618 0.01132 -2.11522 D14 -1.07448 0.00002 0.00416 0.00487 0.00903 -1.06545 D15 2.05105 0.00005 0.00459 0.00642 0.01100 2.06205 D16 1.07448 -0.00002 -0.00416 -0.00487 -0.00903 1.06545 D17 -2.05105 -0.00005 -0.00459 -0.00642 -0.01100 -2.06205 D18 -1.03112 -0.00002 -0.00471 -0.00463 -0.00934 -1.04046 D19 2.12654 -0.00004 -0.00514 -0.00618 -0.01132 2.11522 D20 -3.07215 -0.00003 -0.00354 -0.00509 -0.00863 -3.08078 D21 0.08551 -0.00005 -0.00396 -0.00664 -0.01060 0.07490 D22 3.13151 0.00003 0.00064 0.00173 0.00237 3.13389 D23 -0.01536 0.00003 0.00085 0.00112 0.00197 -0.01339 D24 0.00645 0.00001 0.00019 0.00015 0.00034 0.00680 D25 -3.14042 0.00000 0.00040 -0.00046 -0.00006 -3.14048 D26 0.01536 -0.00003 -0.00085 -0.00112 -0.00197 0.01339 D27 -3.13151 -0.00003 -0.00064 -0.00173 -0.00237 -3.13389 D28 3.14042 0.00000 -0.00040 0.00046 0.00006 3.14048 D29 -0.00645 -0.00001 -0.00019 -0.00015 -0.00034 -0.00680 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014864 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-2.473689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558706 0.177080 0.505603 2 1 0 0.667458 1.268017 0.567205 3 1 0 0.240839 -0.164174 1.501640 4 6 0 -0.558706 -0.177080 -0.505603 5 1 0 -0.240839 0.164174 -1.501640 6 1 0 -0.667458 -1.268017 -0.567205 7 6 0 -1.880464 0.446276 -0.151170 8 1 0 -1.897933 1.537648 -0.121933 9 6 0 1.880464 -0.446276 0.151170 10 1 0 1.897933 -1.537648 0.121933 11 6 0 2.996193 0.224888 -0.136715 12 1 0 3.027924 1.312837 -0.121978 13 1 0 3.921799 -0.283718 -0.392953 14 6 0 -2.996193 -0.224888 0.136715 15 1 0 -3.921799 0.283718 0.392953 16 1 0 -3.027924 -1.312837 0.121978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098073 0.000000 3 H 1.099810 1.762482 0.000000 4 C 1.548088 2.177774 2.160663 0.000000 5 H 2.160663 2.514676 3.059333 1.099810 0.000000 6 H 2.177774 3.082265 2.514676 1.098073 1.762482 7 C 2.540347 2.771863 2.757600 1.503742 2.142830 8 H 2.877502 2.669990 3.179077 2.209305 2.556557 9 C 1.503742 2.140857 2.142830 2.540347 2.757600 10 H 2.209305 3.095819 2.556557 2.877502 3.179077 11 C 2.521151 2.647003 3.229172 3.596520 3.513557 12 H 2.789416 2.459427 3.547610 3.902683 3.729304 13 H 3.511430 3.731022 4.141647 4.483189 4.330976 14 C 3.596520 3.979501 3.513557 2.521151 3.229172 15 H 4.483189 4.696860 4.330976 3.511430 4.141647 16 H 3.902683 4.529336 3.729304 2.789416 3.547610 6 7 8 9 10 6 H 0.000000 7 C 2.140857 0.000000 8 H 3.095819 1.091903 0.000000 9 C 2.771863 3.877194 4.276310 0.000000 10 H 2.669990 4.276310 4.891372 1.091903 0.000000 11 C 3.979501 4.881700 5.067152 1.333488 2.092751 12 H 4.529336 4.984380 4.930985 2.117960 3.075977 13 H 4.696860 5.853000 6.104106 2.118855 2.435874 14 C 2.647003 1.333488 2.092751 4.881700 5.067152 15 H 3.731022 2.118855 2.435874 5.853000 6.104106 16 H 2.459427 2.117960 3.075977 4.984380 4.930985 11 12 13 14 15 11 C 0.000000 12 H 1.088512 0.000000 13 H 1.086778 1.849711 0.000000 14 C 6.015459 6.222660 6.938489 0.000000 15 H 6.938489 7.044352 7.903270 1.086778 0.000000 16 H 6.222660 6.605072 7.044352 1.088512 1.849711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.558706 0.177080 0.505603 2 1 0 0.667458 1.268017 0.567205 3 1 0 0.240839 -0.164174 1.501640 4 6 0 -0.558706 -0.177080 -0.505603 5 1 0 -0.240839 0.164174 -1.501640 6 1 0 -0.667458 -1.268017 -0.567205 7 6 0 -1.880464 0.446276 -0.151170 8 1 0 -1.897933 1.537648 -0.121933 9 6 0 1.880464 -0.446276 0.151170 10 1 0 1.897933 -1.537648 0.121933 11 6 0 2.996193 0.224888 -0.136715 12 1 0 3.027924 1.312837 -0.121978 13 1 0 3.921799 -0.283718 -0.392953 14 6 0 -2.996193 -0.224888 0.136715 15 1 0 -3.921799 0.283718 0.392953 16 1 0 -3.027924 -1.312837 0.121978 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2341611 1.3360867 1.3159723 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5231835701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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(RB+HF-LYP) = -234.611701711 A.U. after 8 cycles Convg = 0.4952D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216970 0.000212413 0.000257720 2 1 0.000017924 -0.000056409 -0.000066312 3 1 0.000036802 -0.000015178 -0.000059829 4 6 0.000216970 -0.000212413 -0.000257720 5 1 -0.000036802 0.000015178 0.000059829 6 1 -0.000017924 0.000056409 0.000066312 7 6 -0.000237150 0.000162160 0.000069109 8 1 0.000092051 -0.000017220 0.000000908 9 6 0.000237150 -0.000162160 -0.000069109 10 1 -0.000092051 0.000017220 -0.000000908 11 6 -0.000024800 0.000068273 0.000064340 12 1 0.000030721 0.000006655 -0.000021946 13 1 0.000047318 0.000004409 -0.000017645 14 6 0.000024800 -0.000068273 -0.000064340 15 1 -0.000047318 -0.000004409 0.000017645 16 1 -0.000030721 -0.000006655 0.000021946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257720 RMS 0.000108247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217029 RMS 0.000052148 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.36D+00 RLast= 3.51D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00229 0.00230 0.00646 0.01702 0.01738 Eigenvalues --- 0.03140 0.03196 0.03196 0.03282 0.04025 Eigenvalues --- 0.04028 0.05386 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12906 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16311 0.21793 0.21943 Eigenvalues --- 0.22000 0.22077 0.27508 0.31443 0.32771 Eigenvalues --- 0.35129 0.35331 0.35423 0.35461 0.36367 Eigenvalues --- 0.36417 0.36647 0.36706 0.36808 0.37883 Eigenvalues --- 0.62871 0.686661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.87889908D-07. Quartic linear search produced a step of 0.55591. Iteration 1 RMS(Cart)= 0.00344555 RMS(Int)= 0.00000405 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R2 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R3 2.92546 0.00009 -0.00044 0.00043 -0.00001 2.92545 R4 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R5 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R6 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R7 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R8 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R9 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R10 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R11 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R12 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 R13 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05380 R14 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05380 R15 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 A1 1.86094 0.00003 -0.00014 0.00055 0.00042 1.86135 A2 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A3 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A4 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A5 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A6 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96664 A7 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A8 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A9 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96664 A10 1.86094 0.00003 -0.00014 0.00055 0.00042 1.86135 A11 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A12 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A13 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A14 2.18669 0.00000 0.00007 -0.00005 0.00002 2.18671 A15 2.07590 0.00009 0.00004 0.00048 0.00052 2.07643 A16 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A17 2.18669 0.00000 0.00007 -0.00005 0.00002 2.18671 A18 2.07590 0.00009 0.00004 0.00048 0.00052 2.07643 A19 2.12295 0.00003 0.00016 0.00006 0.00022 2.12317 A20 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A21 2.03322 -0.00004 0.00001 -0.00023 -0.00022 2.03300 A22 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A23 2.12295 0.00003 0.00016 0.00006 0.00022 2.12317 A24 2.03322 -0.00004 0.00001 -0.00023 -0.00022 2.03300 D1 1.11905 -0.00004 -0.00003 -0.00065 -0.00068 1.11837 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00309 -0.00002 0.00008 -0.00031 -0.00023 -1.00332 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11905 0.00004 0.00003 0.00065 0.00068 -1.11837 D6 1.01945 0.00002 0.00011 0.00033 0.00045 1.01990 D7 -1.01945 -0.00002 -0.00011 -0.00033 -0.00045 -1.01990 D8 1.00309 0.00002 -0.00008 0.00031 0.00023 1.00332 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08078 0.00003 0.00480 0.00147 0.00626 3.08704 D11 -0.07490 0.00003 0.00589 0.00062 0.00652 -0.06839 D12 1.04046 0.00000 0.00519 0.00094 0.00614 1.04660 D13 -2.11522 0.00000 0.00629 0.00010 0.00639 -2.10883 D14 -1.06545 0.00002 0.00502 0.00121 0.00623 -1.05922 D15 2.06205 0.00001 0.00612 0.00037 0.00648 2.06854 D16 1.06545 -0.00002 -0.00502 -0.00121 -0.00623 1.05922 D17 -2.06205 -0.00001 -0.00612 -0.00037 -0.00648 -2.06854 D18 -1.04046 0.00000 -0.00519 -0.00094 -0.00614 -1.04660 D19 2.11522 0.00000 -0.00629 -0.00010 -0.00639 2.10883 D20 -3.08078 -0.00003 -0.00480 -0.00147 -0.00626 -3.08704 D21 0.07490 -0.00003 -0.00589 -0.00062 -0.00652 0.06839 D22 3.13389 -0.00001 0.00132 -0.00111 0.00021 3.13410 D23 -0.01339 0.00001 0.00109 -0.00015 0.00094 -0.01245 D24 0.00680 -0.00001 0.00019 -0.00023 -0.00004 0.00676 D25 -3.14048 0.00001 -0.00003 0.00072 0.00069 -3.13980 D26 0.01339 -0.00001 -0.00109 0.00015 -0.00094 0.01245 D27 -3.13389 0.00001 -0.00132 0.00111 -0.00021 -3.13410 D28 3.14048 -0.00001 0.00003 -0.00072 -0.00069 3.13980 D29 -0.00680 0.00001 -0.00019 0.00023 0.00004 -0.00676 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009119 0.001800 NO RMS Displacement 0.003445 0.001200 NO Predicted change in Energy=-9.471286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881086 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881086 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998005 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923330 -0.283898 -0.391913 14 6 0 -2.998005 -0.225130 0.135309 15 1 0 -3.923330 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097989 0.000000 3 H 1.099751 1.762641 0.000000 4 C 1.548082 2.177807 2.160765 0.000000 5 H 2.160765 2.514621 3.059437 1.099751 0.000000 6 H 2.177807 3.082254 2.514621 1.097989 1.762641 7 C 2.540568 2.772187 2.758093 1.504085 2.142774 8 H 2.874607 2.666892 3.175196 2.209224 2.558117 9 C 1.504085 2.140935 2.142774 2.540568 2.758093 10 H 2.209224 3.095738 2.558117 2.874607 3.175196 11 C 2.521490 2.646924 3.227239 3.599225 3.518389 12 H 2.789892 2.459436 3.544701 3.907161 3.737151 13 H 3.511824 3.731036 4.140199 4.485399 4.335004 14 C 3.599225 3.982209 3.518389 2.521490 3.227239 15 H 4.485399 4.699249 4.335004 3.511824 4.140199 16 H 3.907161 4.533481 3.737151 2.789892 3.544701 6 7 8 9 10 6 H 0.000000 7 C 2.140935 0.000000 8 H 3.095738 1.091869 0.000000 9 C 2.772187 3.877751 4.274583 0.000000 10 H 2.666892 4.274583 4.887895 1.091869 0.000000 11 C 3.982209 4.884086 5.067438 1.333507 2.093057 12 H 4.533481 4.988314 4.932901 2.118096 3.076260 13 H 4.699249 5.855094 6.104356 2.118910 2.436395 14 C 2.646924 1.333507 2.093057 4.884086 5.067438 15 H 3.731036 2.118910 2.436395 5.855094 6.104356 16 H 2.459436 2.118096 3.076260 4.988314 4.932901 11 12 13 14 15 11 C 0.000000 12 H 1.088499 0.000000 13 H 1.086822 1.849611 0.000000 14 C 6.018979 6.227387 6.941635 0.000000 15 H 6.941635 7.048652 7.906128 1.086822 0.000000 16 H 6.227387 6.610768 7.048652 1.088499 1.849611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881086 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881086 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998005 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923330 -0.283898 -0.391913 14 6 0 -2.998005 -0.225130 0.135309 15 1 0 -3.923330 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2713039 1.3349680 1.3145968 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4928054477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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(RB+HF-LYP) = -234.611702759 A.U. after 7 cycles Convg = 0.7806D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056594 0.000068419 0.000104119 2 1 0.000005168 -0.000012936 -0.000022221 3 1 -0.000001626 -0.000005139 -0.000018200 4 6 0.000056594 -0.000068419 -0.000104119 5 1 0.000001626 0.000005139 0.000018200 6 1 -0.000005168 0.000012936 0.000022221 7 6 -0.000067056 0.000034655 0.000041506 8 1 0.000027322 0.000003076 -0.000018700 9 6 0.000067056 -0.000034655 -0.000041506 10 1 -0.000027322 -0.000003076 0.000018700 11 6 -0.000023251 0.000003725 0.000003059 12 1 0.000010224 0.000011554 0.000001939 13 1 0.000023562 0.000004576 0.000002149 14 6 0.000023251 -0.000003725 -0.000003059 15 1 -0.000023562 -0.000004576 -0.000002149 16 1 -0.000010224 -0.000011554 -0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104119 RMS 0.000035169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059994 RMS 0.000016464 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.11D+00 RLast= 2.21D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00233 0.00646 0.01702 0.01740 Eigenvalues --- 0.03140 0.03196 0.03196 0.03295 0.04027 Eigenvalues --- 0.04030 0.04907 0.05391 0.09217 0.09337 Eigenvalues --- 0.12842 0.12924 0.14776 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16086 0.21627 0.21944 Eigenvalues --- 0.22000 0.22052 0.27214 0.30090 0.31443 Eigenvalues --- 0.35048 0.35331 0.35418 0.35423 0.36367 Eigenvalues --- 0.36421 0.36647 0.36705 0.36808 0.37944 Eigenvalues --- 0.62871 0.680451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00460381D-07. Quartic linear search produced a step of 0.13156. Iteration 1 RMS(Cart)= 0.00015414 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R2 2.07823 -0.00001 -0.00001 -0.00005 -0.00007 2.07816 R3 2.92545 0.00003 0.00000 0.00013 0.00013 2.92558 R4 2.84231 0.00006 0.00009 0.00017 0.00025 2.84256 R5 2.07823 -0.00001 -0.00001 -0.00005 -0.00007 2.07816 R6 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R7 2.84231 0.00006 0.00009 0.00017 0.00025 2.84256 R8 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R9 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R10 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R11 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R12 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 R13 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R14 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R15 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 A1 1.86135 0.00001 0.00005 0.00023 0.00028 1.86164 A2 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A3 1.91538 0.00000 -0.00003 -0.00002 -0.00005 1.91533 A4 1.88826 0.00000 0.00003 -0.00003 0.00000 1.88826 A5 1.91609 0.00001 -0.00006 0.00010 0.00004 1.91614 A6 1.96664 -0.00003 -0.00001 -0.00022 -0.00023 1.96641 A7 1.88826 0.00000 0.00003 -0.00003 0.00000 1.88826 A8 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A9 1.96664 -0.00003 -0.00001 -0.00022 -0.00023 1.96641 A10 1.86135 0.00001 0.00005 0.00023 0.00028 1.86164 A11 1.91609 0.00001 -0.00006 0.00010 0.00004 1.91614 A12 1.91538 0.00000 -0.00003 -0.00002 -0.00005 1.91533 A13 2.01997 -0.00003 -0.00007 -0.00015 -0.00023 2.01975 A14 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A15 2.07643 0.00003 0.00007 0.00020 0.00027 2.07670 A16 2.01997 -0.00003 -0.00007 -0.00015 -0.00023 2.01975 A17 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A18 2.07643 0.00003 0.00007 0.00020 0.00027 2.07670 A19 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A20 2.12700 0.00001 0.00000 0.00010 0.00010 2.12711 A21 2.03300 -0.00002 -0.00003 -0.00010 -0.00013 2.03287 A22 2.12700 0.00001 0.00000 0.00010 0.00010 2.12711 A23 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A24 2.03300 -0.00002 -0.00003 -0.00010 -0.00013 2.03287 D1 1.11837 -0.00001 -0.00009 -0.00024 -0.00033 1.11804 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00332 -0.00001 -0.00003 -0.00021 -0.00024 -1.00356 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11837 0.00001 0.00009 0.00024 0.00033 -1.11804 D6 1.01990 0.00000 0.00006 0.00004 0.00010 1.02000 D7 -1.01990 0.00000 -0.00006 -0.00004 -0.00010 -1.02000 D8 1.00332 0.00001 0.00003 0.00021 0.00024 1.00356 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 3.08704 0.00001 0.00082 -0.00060 0.00022 3.08726 D11 -0.06839 0.00001 0.00086 -0.00044 0.00042 -0.06797 D12 1.04660 -0.00001 0.00081 -0.00092 -0.00012 1.04649 D13 -2.10883 -0.00001 0.00084 -0.00076 0.00008 -2.10875 D14 -1.05922 0.00000 0.00082 -0.00081 0.00001 -1.05921 D15 2.06854 0.00000 0.00085 -0.00065 0.00021 2.06874 D16 1.05922 0.00000 -0.00082 0.00081 -0.00001 1.05921 D17 -2.06854 0.00000 -0.00085 0.00065 -0.00021 -2.06874 D18 -1.04660 0.00001 -0.00081 0.00092 0.00012 -1.04649 D19 2.10883 0.00001 -0.00084 0.00076 -0.00008 2.10875 D20 -3.08704 -0.00001 -0.00082 0.00060 -0.00022 -3.08726 D21 0.06839 -0.00001 -0.00086 0.00044 -0.00042 0.06797 D22 3.13410 0.00000 0.00003 0.00013 0.00016 3.13426 D23 -0.01245 0.00000 0.00012 -0.00015 -0.00003 -0.01248 D24 0.00676 0.00000 -0.00001 -0.00003 -0.00004 0.00672 D25 -3.13980 -0.00001 0.00009 -0.00032 -0.00023 -3.14002 D26 0.01245 0.00000 -0.00012 0.00015 0.00003 0.01248 D27 -3.13410 0.00000 -0.00003 -0.00013 -0.00016 -3.13426 D28 3.13980 0.00001 -0.00009 0.00032 0.00023 3.14002 D29 -0.00676 0.00000 0.00001 0.00003 0.00004 -0.00672 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.459561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0998 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5041 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0998 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5041 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6476 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6057 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7432 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1892 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7839 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6804 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1892 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6057 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6804 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6476 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7839 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7432 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7359 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.289 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9705 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7359 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.289 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9705 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.6488 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8684 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4823 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8684 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.6488 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4823 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.0779 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.4861 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -64.0779 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.436 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.436 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.4861 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 176.8745 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -3.9183 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 59.9659 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -120.8269 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -60.6888 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 118.5184 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 60.6888 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -118.5184 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -59.9659 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 120.8269 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -176.8745 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 3.9183 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 179.5708 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -0.7134 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 0.387 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -179.8972 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.7134 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.5708 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.8972 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881086 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881086 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998005 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923330 -0.283898 -0.391913 14 6 0 -2.998005 -0.225130 0.135309 15 1 0 -3.923330 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097989 0.000000 3 H 1.099751 1.762641 0.000000 4 C 1.548082 2.177807 2.160765 0.000000 5 H 2.160765 2.514621 3.059437 1.099751 0.000000 6 H 2.177807 3.082254 2.514621 1.097989 1.762641 7 C 2.540568 2.772187 2.758093 1.504085 2.142774 8 H 2.874607 2.666892 3.175196 2.209224 2.558117 9 C 1.504085 2.140935 2.142774 2.540568 2.758093 10 H 2.209224 3.095738 2.558117 2.874607 3.175196 11 C 2.521490 2.646924 3.227239 3.599225 3.518389 12 H 2.789892 2.459436 3.544701 3.907161 3.737151 13 H 3.511824 3.731036 4.140199 4.485399 4.335004 14 C 3.599225 3.982209 3.518389 2.521490 3.227239 15 H 4.485399 4.699249 4.335004 3.511824 4.140199 16 H 3.907161 4.533481 3.737151 2.789892 3.544701 6 7 8 9 10 6 H 0.000000 7 C 2.140935 0.000000 8 H 3.095738 1.091869 0.000000 9 C 2.772187 3.877751 4.274583 0.000000 10 H 2.666892 4.274583 4.887895 1.091869 0.000000 11 C 3.982209 4.884086 5.067438 1.333507 2.093057 12 H 4.533481 4.988314 4.932901 2.118096 3.076260 13 H 4.699249 5.855094 6.104356 2.118910 2.436395 14 C 2.646924 1.333507 2.093057 4.884086 5.067438 15 H 3.731036 2.118910 2.436395 5.855094 6.104356 16 H 2.459436 2.118096 3.076260 4.988314 4.932901 11 12 13 14 15 11 C 0.000000 12 H 1.088499 0.000000 13 H 1.086822 1.849611 0.000000 14 C 6.018979 6.227387 6.941635 0.000000 15 H 6.941635 7.048652 7.906128 1.086822 0.000000 16 H 6.227387 6.610768 7.048652 1.088499 1.849611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 0.559424 0.178582 0.504274 2 1 0 0.668199 1.269605 0.562749 3 1 0 0.243598 -0.160459 1.501650 4 6 0 -0.559424 -0.178582 -0.504274 5 1 0 -0.243598 0.160459 -1.501650 6 1 0 -0.668199 -1.269605 -0.562749 7 6 0 -1.881086 0.445493 -0.149294 8 1 0 -1.896704 1.536776 -0.117107 9 6 0 1.881086 -0.445493 0.149294 10 1 0 1.896704 -1.536776 0.117107 11 6 0 2.998005 0.225130 -0.135309 12 1 0 3.031118 1.312988 -0.118100 13 1 0 3.923330 -0.283898 -0.391913 14 6 0 -2.998005 -0.225130 0.135309 15 1 0 -3.923330 0.283898 0.391913 16 1 0 -3.031118 -1.312988 0.118100 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2713039 1.3349680 1.3145968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68782 0.70387 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37830 1.47352 1.48763 1.60912 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98940 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61742 2.78452 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.367793 0.363097 0.351930 -0.044003 -0.038452 2 H 0.367793 0.597727 -0.035506 -0.038452 -0.004592 0.005353 3 H 0.363097 -0.035506 0.596299 -0.044003 0.006301 -0.004592 4 C 0.351930 -0.038452 -0.044003 5.054573 0.363097 0.367793 5 H -0.044003 -0.004592 0.006301 0.363097 0.596299 -0.035506 6 H -0.038452 0.005353 -0.004592 0.367793 -0.035506 0.597727 7 C -0.041044 -0.002061 0.000499 0.388372 -0.032381 -0.037938 8 H -0.002103 0.004038 -0.000168 -0.056887 -0.001962 0.005400 9 C 0.388372 -0.037938 -0.032381 -0.041044 0.000499 -0.002061 10 H -0.056887 0.005400 -0.001962 -0.002103 -0.000168 0.004038 11 C -0.032354 -0.006779 0.000826 -0.001604 0.001656 0.000082 12 H -0.012411 0.007092 0.000154 0.000191 0.000066 0.000020 13 H 0.004905 0.000054 -0.000207 -0.000102 -0.000051 0.000005 14 C -0.001604 0.000082 0.001656 -0.032354 0.000826 -0.006779 15 H -0.000102 0.000005 -0.000051 0.004905 -0.000207 0.000054 16 H 0.000191 0.000020 0.000066 -0.012411 0.000154 0.007092 7 8 9 10 11 12 1 C -0.041044 -0.002103 0.388372 -0.056887 -0.032354 -0.012411 2 H -0.002061 0.004038 -0.037938 0.005400 -0.006779 0.007092 3 H 0.000499 -0.000168 -0.032381 -0.001962 0.000826 0.000154 4 C 0.388372 -0.056887 -0.041044 -0.002103 -0.001604 0.000191 5 H -0.032381 -0.001962 0.000499 -0.000168 0.001656 0.000066 6 H -0.037938 0.005400 -0.002061 0.004038 0.000082 0.000020 7 C 4.770322 0.367106 0.003962 0.000030 -0.000045 -0.000008 8 H 0.367106 0.610151 0.000030 0.000006 0.000000 0.000000 9 C 0.003962 0.000030 4.770322 0.367106 0.685004 -0.035280 10 H 0.000030 0.000006 0.367106 0.610151 -0.047498 0.006122 11 C -0.000045 0.000000 0.685004 -0.047498 5.007028 0.368724 12 H -0.000008 0.000000 -0.035280 0.006122 0.368724 0.574899 13 H 0.000002 0.000000 -0.024701 -0.008204 0.365380 -0.043771 14 C 0.685004 -0.047498 -0.000045 0.000000 -0.000001 0.000000 15 H -0.024701 -0.008204 0.000002 0.000000 0.000000 0.000000 16 H -0.035280 0.006122 -0.000008 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004905 -0.001604 -0.000102 0.000191 2 H 0.000054 0.000082 0.000005 0.000020 3 H -0.000207 0.001656 -0.000051 0.000066 4 C -0.000102 -0.032354 0.004905 -0.012411 5 H -0.000051 0.000826 -0.000207 0.000154 6 H 0.000005 -0.006779 0.000054 0.007092 7 C 0.000002 0.685004 -0.024701 -0.035280 8 H 0.000000 -0.047498 -0.008204 0.006122 9 C -0.024701 -0.000045 0.000002 -0.000008 10 H -0.008204 0.000000 0.000000 0.000000 11 C 0.365380 -0.000001 0.000000 0.000000 12 H -0.043771 0.000000 0.000000 0.000000 13 H 0.568437 0.000000 0.000000 0.000000 14 C 0.000000 5.007028 0.365380 0.368724 15 H 0.000000 0.365380 0.568437 -0.043771 16 H 0.000000 0.368724 -0.043771 0.574899 Mulliken atomic charges: 1 1 C -0.301902 2 H 0.137764 3 H 0.149973 4 C -0.301902 5 H 0.149973 6 H 0.137764 7 C -0.041840 8 H 0.123969 9 C -0.041840 10 H 0.123969 11 C -0.340420 12 H 0.134203 13 H 0.138254 14 C -0.340420 15 H 0.138254 16 H 0.134203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014165 2 H 0.000000 3 H 0.000000 4 C -0.014165 5 H 0.000000 6 H 0.000000 7 C 0.082129 8 H 0.000000 9 C 0.082129 10 H 0.000000 11 C -0.067964 12 H 0.000000 13 H 0.000000 14 C -0.067964 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1519 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= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= -0.0872 XZ= -1.1511 YZ= -0.1051 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0872 XZ= -1.1511 YZ= -0.1051 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= -1038.2187 YYYY= -100.1722 ZZZZ= -84.2136 XXXY= -8.2079 XXXZ= -27.9062 YYYX= -0.5152 YYYZ= -0.9494 ZZZX= 0.2454 ZZZY= -2.0329 XXYY= -187.2527 XXZZ= -215.7591 YYZZ= -33.3410 XXYZ= 1.7244 YYXZ= -0.3377 ZZXY= -0.8837 N-N= 2.114928054477D+02 E-N=-9.649525470179D+02 KE= 2.322235294196D+02 Symmetry AG KE= 1.176808639154D+02 Symmetry AU KE= 1.145426655041D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|14-Feb-2011|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Reactant_Anti_Opt||0,1|C,0.5594240324 ,0.1785824284,0.5042742761|H,0.6681991594,1.2696046255,0.562748686|H,0 .2435981303,-0.1604587565,1.5016496997|C,-0.5594240324,-0.1785824284,- 0.5042742761|H,-0.2435981303,0.1604587565,-1.5016496997|H,-0.668199159 4,-1.2696046255,-0.562748686|C,-1.8810864114,0.4454930646,-0.149293521 1|H,-1.8967037918,1.5367758146,-0.1171071653|C,1.8810864114,-0.4454930 646,0.1492935211|H,1.8967037918,-1.5367758146,0.1171071653|C,2.9980052 926,0.2251295747,-0.1353087243|H,3.0311181287,1.3129883157,-0.11810020 58|H,3.9233302283,-0.2838981551,-0.3919134499|C,-2.9980052926,-0.22512 95747,0.1353087243|H,-3.9233302283,0.2838981551,0.3919134499|H,-3.0311 181287,-1.3129883157,0.1181002058||Version=IA32W-G03RevE.01|State=1-AG |HF=-234.6117028|RMSD=7.806e-009|RMSF=3.517e-005|Thermal=0.|Dipole=0., 0.,0.|PG=CI [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 17:16:22 2011.