Entering Link 1 = C:\G03W\l1.exe PID= 4216. 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 08-Dec-2010 ****************************************** %mem=250MB %chk=H:\Year 3\Computational Lab\Module 3\Cope Rearrangement\hexadiene anti opt. -------------------------------------- # opt b3lyp/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//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=5,16=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; ------------------------- hexadiene ant2i opt (DFT) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95654 -0.21897 0.14666 C -1.87047 0.45421 -0.1693 H -2.97526 -1.29345 0.15348 H -3.87309 0.27463 0.4082 H -1.89061 1.53096 -0.16574 C -0.54393 -0.16988 -0.52727 C 0.54393 0.16988 0.52727 H -0.21027 0.19697 -1.49295 H -0.64951 -1.24691 -0.60218 H 0.64951 1.24691 0.60218 H 0.21027 -0.19697 1.49295 C 1.87047 -0.45421 0.1693 C 2.95654 0.21897 -0.14666 H 1.89061 -1.53096 0.16574 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) 1.3163 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5091 estimate D2E/DX2 ! ! R6 R(6,7) 1.5527 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.0848 estimate D2E/DX2 ! ! R9 R(7,10) 1.0848 estimate D2E/DX2 ! ! R10 R(7,11) 1.0856 estimate D2E/DX2 ! ! R11 R(7,12) 1.5091 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8191 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8619 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3187 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.677 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5126 estimate D2E/DX2 ! ! A7 A(2,6,7) 111.3625 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9646 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.9633 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.3532 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4109 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.6989 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4109 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.3532 estimate D2E/DX2 ! ! A15 A(6,7,12) 111.3625 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.6989 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9633 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9646 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8019 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5126 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8619 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8191 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3187 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.948 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -1.158 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.1732 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.0672 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -114.6601 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 125.22 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 6.7897 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 64.2751 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -55.8448 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -174.275 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.229 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 58.9331 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 62.8379 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.9331 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -62.8379 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.229 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 114.6601 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -64.2751 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -6.7897 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 174.275 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -125.22 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 55.8448 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.0672 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.158 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1732 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.948 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 -2.956538 -0.218972 0.146658 2 6 0 -1.870465 0.454210 -0.169303 3 1 0 -2.975255 -1.293448 0.153478 4 1 0 -3.873089 0.274626 0.408198 5 1 0 -1.890611 1.530956 -0.165735 6 6 0 -0.543927 -0.169879 -0.527274 7 6 0 0.543927 0.169879 0.527274 8 1 0 -0.210269 0.196972 -1.492952 9 1 0 -0.649513 -1.246905 -0.602177 10 1 0 0.649513 1.246905 0.602177 11 1 0 0.210269 -0.196972 1.492952 12 6 0 1.870465 -0.454210 0.169303 13 6 0 2.956538 0.218972 -0.146658 14 1 0 1.890611 -1.530956 0.165735 15 1 0 3.873089 -0.274626 -0.408198 16 1 0 2.975255 1.293448 -0.153478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316267 0.000000 3 H 1.074661 2.092620 0.000000 4 H 1.073363 2.091951 1.824786 0.000000 5 H 2.072689 1.076940 3.042303 2.416192 0.000000 6 C 2.505451 1.509084 2.763546 3.486547 2.199343 7 C 3.542503 2.528903 3.829581 4.419862 2.873981 8 H 3.225418 2.138801 3.546439 4.127548 2.522809 9 H 2.634343 2.138199 2.445865 3.705045 3.073649 10 H 3.919170 2.752060 4.449007 4.629998 2.668821 11 H 3.441171 2.741639 3.625467 4.251224 3.186012 12 C 4.832785 3.864510 4.917883 5.794539 4.266008 13 C 5.936522 4.832785 6.128920 6.852355 5.021605 14 H 5.021605 4.266008 4.871674 6.044762 4.876763 15 H 6.852355 5.794539 6.946459 7.808422 6.044762 16 H 6.128920 4.917883 6.495754 6.946459 4.871674 6 7 8 9 10 6 C 0.000000 7 C 1.552718 0.000000 8 H 1.085560 2.156585 0.000000 9 H 1.084778 2.169616 1.752483 0.000000 10 H 2.169616 1.084778 2.496227 3.058926 0.000000 11 H 2.156585 1.085560 3.040998 2.496227 1.752483 12 C 2.528903 1.509084 2.741639 2.752060 2.138199 13 C 3.542503 2.505451 3.441171 3.919170 2.634343 14 H 2.873981 2.199343 3.186012 2.668821 3.073649 15 H 4.419862 3.486547 4.251224 4.629998 3.705045 16 H 3.829581 2.763546 3.625467 4.449007 2.445865 11 12 13 14 15 11 H 0.000000 12 C 2.138801 0.000000 13 C 3.225418 1.316267 0.000000 14 H 2.522809 1.076940 2.072689 0.000000 15 H 4.127548 2.091951 1.073363 2.416192 0.000000 16 H 3.546439 2.092620 1.074661 3.042303 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 -2.956538 -0.218972 0.146658 2 6 0 -1.870465 0.454210 -0.169303 3 1 0 -2.975255 -1.293448 0.153478 4 1 0 -3.873089 0.274626 0.408198 5 1 0 -1.890611 1.530956 -0.165735 6 6 0 -0.543927 -0.169879 -0.527274 7 6 0 0.543927 0.169879 0.527274 8 1 0 -0.210269 0.196972 -1.492952 9 1 0 -0.649513 -1.246905 -0.602177 10 1 0 0.649513 1.246905 0.602177 11 1 0 0.210269 -0.196972 1.492952 12 6 0 1.870465 -0.454210 0.169303 13 6 0 2.956538 0.218972 -0.146658 14 1 0 1.890611 -1.530956 0.165735 15 1 0 3.873089 -0.274626 -0.408198 16 1 0 2.975255 1.293448 -0.153478 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037834 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 213.0814250353 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. Keep R1 integrals in memory in canonical form, NReq= 20575235. 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) = -234.609561893 A.U. after 13 cycles Convg = 0.2461D-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 -- 2.10821 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 4.993769 0.696039 0.370518 0.366708 -0.049092 -0.032572 2 C 0.696039 4.758486 -0.035486 -0.024954 0.368933 0.389184 3 H 0.370518 -0.035486 0.575916 -0.045736 0.006649 -0.013608 4 H 0.366708 -0.024954 -0.045736 0.570528 -0.008982 0.005337 5 H -0.049092 0.368933 0.006649 -0.008982 0.610557 -0.057368 6 C -0.032572 0.389184 -0.013608 0.005337 -0.057368 5.051551 7 C -0.002430 -0.043144 0.000233 -0.000112 -0.001889 0.355180 8 H 0.001488 -0.031333 0.000174 -0.000224 -0.002371 0.364658 9 H -0.007220 -0.037324 0.007239 0.000047 0.005546 0.369315 10 H 0.000078 -0.002161 0.000025 0.000005 0.003951 -0.038310 11 H 0.002029 0.000365 0.000100 -0.000066 -0.000183 -0.043128 12 C -0.000024 0.004240 -0.000013 0.000002 0.000007 -0.043144 13 C -0.000002 -0.000024 0.000000 0.000000 0.000001 -0.002430 14 H 0.000001 0.000007 0.000000 0.000000 0.000006 -0.001889 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000112 16 H 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000233 7 8 9 10 11 12 1 C -0.002430 0.001488 -0.007220 0.000078 0.002029 -0.000024 2 C -0.043144 -0.031333 -0.037324 -0.002161 0.000365 0.004240 3 H 0.000233 0.000174 0.007239 0.000025 0.000100 -0.000013 4 H -0.000112 -0.000224 0.000047 0.000005 -0.000066 0.000002 5 H -0.001889 -0.002371 0.005546 0.003951 -0.000183 0.000007 6 C 0.355180 0.364658 0.369315 -0.038310 -0.043128 -0.043144 7 C 5.051551 -0.043128 -0.038310 0.369315 0.364658 0.389184 8 H -0.043128 0.592170 -0.035796 -0.004715 0.006384 0.000365 9 H -0.038310 -0.035796 0.594887 0.005538 -0.004715 -0.002161 10 H 0.369315 -0.004715 0.005538 0.594887 -0.035796 -0.037324 11 H 0.364658 0.006384 -0.004715 -0.035796 0.592170 -0.031333 12 C 0.389184 0.000365 -0.002161 -0.037324 -0.031333 4.758486 13 C -0.032572 0.002029 0.000078 -0.007220 0.001488 0.696039 14 H -0.057368 -0.000183 0.003951 0.005546 -0.002371 0.368933 15 H 0.005337 -0.000066 0.000005 0.000047 -0.000224 -0.024954 16 H -0.013608 0.000100 0.000025 0.007239 0.000174 -0.035486 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 C -0.000024 0.000007 0.000002 -0.000013 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000001 0.000006 0.000000 0.000000 6 C -0.002430 -0.001889 -0.000112 0.000233 7 C -0.032572 -0.057368 0.005337 -0.013608 8 H 0.002029 -0.000183 -0.000066 0.000100 9 H 0.000078 0.003951 0.000005 0.000025 10 H -0.007220 0.005546 0.000047 0.007239 11 H 0.001488 -0.002371 -0.000224 0.000174 12 C 0.696039 0.368933 -0.024954 -0.035486 13 C 4.993769 -0.049092 0.366708 0.370518 14 H -0.049092 0.610557 -0.008982 0.006649 15 H 0.366708 -0.008982 0.570528 -0.045736 16 H 0.370518 0.006649 -0.045736 0.575916 Mulliken atomic charges: 1 1 C -0.339290 2 C -0.042819 3 H 0.133987 4 H 0.137446 5 H 0.124234 6 C -0.302898 7 C -0.302898 8 H 0.150448 9 H 0.138892 10 H 0.138892 11 H 0.150448 12 C -0.042819 13 C -0.339290 14 H 0.124234 15 H 0.137446 16 H 0.133987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067858 2 C 0.081416 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.013557 7 C -0.013557 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.081416 13 C -0.067858 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3205 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= -1015.1183 YYYY= -98.7851 ZZZZ= -86.3319 XXXY= -6.2962 XXXZ= -27.8338 YYYX= 0.9401 YYYZ= -0.2298 ZZZX= 0.1007 ZZZY= -1.1409 XXYY= -182.6571 XXZZ= -209.6917 YYZZ= -33.1680 XXYZ= 1.1762 YYXZ= -0.2529 ZZXY= -0.1636 N-N= 2.130814250353D+02 E-N=-9.683623100440D+02 KE= 2.324998817319D+02 Symmetry AG KE= 1.178141727361D+02 Symmetry AU KE= 1.146857089958D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010217778 -0.004665745 0.002862077 2 6 0.018986286 -0.001694874 -0.007096390 3 1 -0.000126241 -0.010002060 0.000012938 4 1 -0.008681665 0.004417281 0.002526372 5 1 -0.000406002 0.010232220 0.000324657 6 6 -0.003703508 0.008504643 0.012425748 7 6 0.003703508 -0.008504643 -0.012425748 8 1 0.002863194 0.002127506 -0.007748561 9 1 -0.000992992 -0.008105642 -0.001356649 10 1 0.000992992 0.008105642 0.001356649 11 1 -0.002863194 -0.002127506 0.007748561 12 6 -0.018986286 0.001694874 0.007096390 13 6 0.010217778 0.004665745 -0.002862077 14 1 0.000406002 -0.010232220 -0.000324657 15 1 0.008681665 -0.004417281 -0.002526372 16 1 0.000126241 0.010002060 -0.000012938 ------------------------------------------------------------------- Cartesian Forces: Max 0.018986286 RMS 0.007176648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022238885 RMS 0.005312422 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=-4.23820351D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02333585 RMS(Int)= 0.00008468 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 2.48738 0.02224 0.00000 0.03514 0.03514 2.52252 R2 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R3 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 R4 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R5 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R6 2.93421 0.00008 0.00000 0.00029 0.00029 2.93450 R7 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R8 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R9 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R10 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R11 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R12 2.48738 0.02224 0.00000 0.03514 0.03514 2.52252 R13 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 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 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A2 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A3 2.03014 -0.00012 0.00000 -0.00073 -0.00073 2.02942 A4 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 A5 2.17820 0.00158 0.00000 0.00704 0.00704 2.18525 A6 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A7 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A8 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A9 1.91922 -0.00119 0.00000 -0.00429 -0.00436 1.91486 A10 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A11 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A12 1.87970 -0.00006 0.00000 -0.00938 -0.00939 1.87031 A13 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A14 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A15 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A16 1.87970 -0.00006 0.00000 -0.00938 -0.00939 1.87031 A17 1.91922 -0.00119 0.00000 -0.00429 -0.00436 1.91486 A18 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A19 2.17820 0.00158 0.00000 0.00704 0.00704 2.18525 A20 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A21 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 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 -0.00073 -0.00073 2.02942 D1 3.14069 0.00000 0.00000 0.00056 0.00056 3.14124 D2 -0.02021 -0.00006 0.00000 -0.00216 -0.00215 -0.02236 D3 0.00302 -0.00002 0.00000 0.00012 0.00012 0.00314 D4 3.12531 -0.00007 0.00000 -0.00259 -0.00259 3.12272 D5 -2.00120 -0.00030 0.00000 -0.01157 -0.01156 -2.01275 D6 2.18550 -0.00054 0.00000 -0.01532 -0.01533 2.17017 D7 0.11850 0.00058 0.00000 -0.00095 -0.00096 0.11754 D8 1.12181 -0.00036 0.00000 -0.01423 -0.01421 1.10760 D9 -0.97468 -0.00060 0.00000 -0.01798 -0.01798 -0.99266 D10 -3.04167 0.00053 0.00000 -0.00361 -0.00362 -3.04529 D11 -1.01629 0.00031 0.00000 0.00667 0.00671 -1.00958 D12 1.02858 -0.00050 0.00000 -0.00615 -0.00613 1.02245 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.09673 0.00081 0.00000 0.01283 0.01284 1.10957 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02858 0.00050 0.00000 0.00615 0.00613 -1.02245 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.09673 -0.00081 0.00000 -0.01283 -0.01284 -1.10957 D19 1.01629 -0.00031 0.00000 -0.00667 -0.00671 1.00958 D20 2.00120 0.00030 0.00000 0.01157 0.01156 2.01275 D21 -1.12181 0.00036 0.00000 0.01423 0.01421 -1.10760 D22 -0.11850 -0.00058 0.00000 0.00095 0.00096 -0.11754 D23 3.04167 -0.00053 0.00000 0.00361 0.00362 3.04529 D24 -2.18550 0.00054 0.00000 0.01532 0.01533 -2.17017 D25 0.97468 0.00060 0.00000 0.01798 0.01798 0.99266 D26 -3.12531 0.00007 0.00000 0.00259 0.00259 -3.12272 D27 0.02021 0.00006 0.00000 0.00216 0.00215 0.02236 D28 -0.00302 0.00002 0.00000 -0.00012 -0.00012 -0.00314 D29 -3.14069 0.00000 0.00000 -0.00056 -0.00056 -3.14124 Item Value Threshold Converged? Maximum Force 0.022239 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.077846 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-2.145547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986594 -0.224026 0.145546 2 6 0 -1.879346 0.452425 -0.167929 3 1 0 -3.011064 -1.312685 0.148927 4 1 0 -3.914284 0.279288 0.408373 5 1 0 -1.898187 1.543897 -0.159296 6 6 0 -0.551224 -0.169081 -0.520016 7 6 0 0.551224 0.169081 0.520016 8 1 0 -0.216454 0.193351 -1.501066 9 1 0 -0.661058 -1.257758 -0.597411 10 1 0 0.661058 1.257758 0.597411 11 1 0 0.216454 -0.193351 1.501066 12 6 0 1.879346 -0.452425 0.167929 13 6 0 2.986594 0.224026 -0.145546 14 1 0 1.898187 -1.543897 0.159296 15 1 0 3.914284 -0.279288 -0.408373 16 1 0 3.011064 1.312685 -0.148927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334860 0.000000 3 H 1.088938 2.120565 0.000000 4 H 1.087663 2.122044 1.848647 0.000000 5 H 2.098360 1.091669 3.081161 2.446656 0.000000 6 C 2.525277 1.508026 2.793945 3.517544 2.208783 7 C 3.579234 2.541894 3.875981 4.468262 2.889845 8 H 3.249494 2.146994 3.577773 4.162605 2.540186 9 H 2.651171 2.143223 2.466285 3.735986 3.093817 10 H 3.962983 2.772717 4.504752 4.682616 2.684067 11 H 3.478203 2.755894 3.673971 4.298879 3.201023 12 C 4.871349 3.880634 4.965533 5.844601 4.285107 13 C 5.997038 4.871349 6.198395 6.923294 5.059974 14 H 5.059974 4.285107 4.914704 6.096791 4.903921 15 H 6.923294 5.844601 7.024167 7.890852 6.096791 16 H 6.198395 4.965533 6.576268 7.024167 4.914704 6 7 8 9 10 6 C 0.000000 7 C 1.552872 0.000000 8 H 1.098128 2.162104 0.000000 9 H 1.096938 2.180399 1.766348 0.000000 10 H 2.180399 1.096938 2.511293 3.082760 0.000000 11 H 2.162104 1.098128 3.057735 2.511293 1.766348 12 C 2.541894 1.508026 2.755894 2.772717 2.143223 13 C 3.579234 2.525277 3.478203 3.962983 2.651171 14 H 2.889845 2.208783 3.201023 2.684067 3.093817 15 H 4.468262 3.517544 4.298879 4.682616 3.735986 16 H 3.875981 2.793945 3.673971 4.504752 2.466285 11 12 13 14 15 11 H 0.000000 12 C 2.146994 0.000000 13 C 3.249494 1.334860 0.000000 14 H 2.540186 1.091669 2.098360 0.000000 15 H 4.162605 2.122044 1.087663 2.446656 0.000000 16 H 3.577773 2.120565 1.088938 3.081161 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 -2.986594 -0.224026 0.145546 2 6 0 -1.879346 0.452425 -0.167929 3 1 0 -3.011064 -1.312685 0.148927 4 1 0 -3.914284 0.279288 0.408373 5 1 0 -1.898187 1.543897 -0.159296 6 6 0 -0.551224 -0.169081 -0.520016 7 6 0 0.551224 0.169081 0.520016 8 1 0 -0.216454 0.193351 -1.501066 9 1 0 -0.661058 -1.257758 -0.597411 10 1 0 0.661058 1.257758 0.597411 11 1 0 0.216454 -0.193351 1.501066 12 6 0 1.879346 -0.452425 0.167929 13 6 0 2.986594 0.224026 -0.145546 14 1 0 1.898187 -1.543897 0.159296 15 1 0 3.914284 -0.279288 -0.408373 16 1 0 3.011064 1.312685 -0.148927 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8633631 1.3409241 1.3228039 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 211.4225231397 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. 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) = -234.611613026 A.U. after 11 cycles Convg = 0.1950D-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 0.000550977 0.000971360 -0.000249861 2 6 0.000949921 -0.001794461 -0.000353795 3 1 0.000342453 0.000285400 -0.000042316 4 1 0.000526881 0.000026036 -0.000316581 5 1 -0.000666957 -0.000000961 0.000371739 6 6 -0.001080457 0.001716063 0.002935313 7 6 0.001080457 -0.001716063 -0.002935313 8 1 -0.000042993 -0.000274385 -0.000758067 9 1 0.000192607 -0.000440811 -0.000370393 10 1 -0.000192607 0.000440811 0.000370393 11 1 0.000042993 0.000274385 0.000758067 12 6 -0.000949921 0.001794461 0.000353795 13 6 -0.000550977 -0.000971360 0.000249861 14 1 0.000666957 0.000000961 -0.000371739 15 1 -0.000526881 -0.000026036 0.000316581 16 1 -0.000342453 -0.000285400 0.000042316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935313 RMS 0.000923488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001969684 RMS 0.000578415 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=-9.74102384D-05. Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00878213 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 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R2 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R3 2.05538 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R4 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 R5 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R6 2.93450 -0.00148 -0.00001 -0.00529 -0.00530 2.92920 R7 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R8 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R9 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R10 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R11 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R12 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R13 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 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 2.12468 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A2 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A3 2.02942 0.00043 0.00001 0.00262 0.00264 2.03206 A4 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 A5 2.18525 0.00000 -0.00013 0.00030 0.00017 2.18542 A6 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A7 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A8 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A9 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A10 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A11 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A12 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A13 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A14 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A15 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A16 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A17 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A18 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A19 2.18525 0.00000 -0.00013 0.00030 0.00017 2.18542 A20 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A21 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 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 3.14124 0.00001 -0.00001 -0.00031 -0.00032 3.14093 D2 -0.02236 0.00008 0.00004 0.00309 0.00312 -0.01924 D3 0.00314 0.00010 0.00000 0.00242 0.00242 0.00557 D4 3.12272 0.00017 0.00005 0.00582 0.00586 3.12858 D5 -2.01275 -0.00010 0.00021 -0.01748 -0.01728 -2.03004 D6 2.17017 -0.00035 0.00027 -0.02038 -0.02011 2.15007 D7 0.11754 0.00005 0.00002 -0.01391 -0.01389 0.10365 D8 1.10760 -0.00005 0.00025 -0.01431 -0.01405 1.09355 D9 -0.99266 -0.00029 0.00032 -0.01720 -0.01687 -1.00953 D10 -3.04529 0.00010 0.00006 -0.01073 -0.01066 -3.05595 D11 -1.00958 0.00022 -0.00012 0.00410 0.00398 -1.00559 D12 1.02245 -0.00005 0.00011 -0.00150 -0.00140 1.02105 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.10957 0.00027 -0.00023 0.00560 0.00538 1.11495 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02245 0.00005 -0.00011 0.00150 0.00140 -1.02105 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.10957 -0.00027 0.00023 -0.00560 -0.00538 -1.11495 D19 1.00958 -0.00022 0.00012 -0.00410 -0.00398 1.00559 D20 2.01275 0.00010 -0.00021 0.01748 0.01728 2.03004 D21 -1.10760 0.00005 -0.00025 0.01431 0.01405 -1.09355 D22 -0.11754 -0.00005 -0.00002 0.01391 0.01389 -0.10365 D23 3.04529 -0.00010 -0.00006 0.01073 0.01066 3.05595 D24 -2.17017 0.00035 -0.00027 0.02038 0.02011 -2.15007 D25 0.99266 0.00029 -0.00032 0.01720 0.01687 1.00953 D26 -3.12272 -0.00017 -0.00005 -0.00582 -0.00586 -3.12858 D27 0.02236 -0.00008 -0.00004 -0.00309 -0.00312 0.01924 D28 -0.00314 -0.00010 0.00000 -0.00242 -0.00242 -0.00557 D29 -3.14124 -0.00001 0.00001 0.00031 0.00032 -3.14093 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=-5.023722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987747 -0.223909 0.142866 2 6 0 -1.878222 0.450437 -0.161647 3 1 0 -3.013662 -1.312406 0.139665 4 1 0 -3.914955 0.281443 0.401644 5 1 0 -1.899107 1.542111 -0.145959 6 6 0 -0.553911 -0.171470 -0.514255 7 6 0 0.553911 0.171470 0.514255 8 1 0 -0.225621 0.183033 -1.501598 9 1 0 -0.662836 -1.261441 -0.587276 10 1 0 0.662836 1.261441 0.587276 11 1 0 0.225621 -0.183033 1.501598 12 6 0 1.878222 -0.450437 0.161647 13 6 0 2.987747 0.223909 -0.142866 14 1 0 1.899107 -1.542111 0.145959 15 1 0 3.914955 -0.281443 -0.401644 16 1 0 3.013662 1.312406 -0.139665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333611 0.000000 3 H 1.088809 2.118402 0.000000 4 H 1.087227 2.119938 1.849679 0.000000 5 H 2.094608 1.091986 3.077674 2.439835 0.000000 6 C 2.521530 1.504958 2.789215 3.512921 2.209423 7 C 3.582959 2.539673 3.881982 4.471638 2.886493 8 H 3.240248 2.144310 3.564163 4.152494 2.546646 9 H 2.648544 2.142160 2.461183 3.732925 3.095647 10 H 3.966173 2.770486 4.510176 4.685193 2.679546 11 H 3.489062 2.755689 3.690975 4.309293 3.194532 12 C 4.871275 3.876463 4.967293 5.844155 4.281715 13 C 5.999059 4.871275 6.201371 6.924384 5.061522 14 H 5.061522 4.281715 4.918141 6.098692 4.901436 15 H 6.924384 5.844155 7.025784 7.891109 6.098692 16 H 6.201371 4.967293 6.579992 7.025784 4.918141 6 7 8 9 10 6 C 0.000000 7 C 1.550068 0.000000 8 H 1.099224 2.161357 0.000000 9 H 1.097832 2.178779 1.764554 0.000000 10 H 2.178779 1.097832 2.513108 3.082518 0.000000 11 H 2.161357 1.099224 3.058890 2.513108 1.764554 12 C 2.539673 1.504958 2.755689 2.770486 2.142160 13 C 3.582959 2.521530 3.489062 3.966173 2.648544 14 H 2.886493 2.209423 3.194532 2.679546 3.095647 15 H 4.471638 3.512921 4.309293 4.685193 3.732925 16 H 3.881982 2.789215 3.690975 4.510176 2.461183 11 12 13 14 15 11 H 0.000000 12 C 2.144310 0.000000 13 C 3.240248 1.333611 0.000000 14 H 2.546646 1.091986 2.094608 0.000000 15 H 4.152494 2.119938 1.087227 2.439835 0.000000 16 H 3.564163 2.118402 1.088809 3.077674 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 -2.987747 -0.223909 0.142866 2 6 0 -1.878222 0.450437 -0.161647 3 1 0 -3.013662 -1.312406 0.139665 4 1 0 -3.914955 0.281443 0.401644 5 1 0 -1.899107 1.542111 -0.145959 6 6 0 -0.553911 -0.171470 -0.514255 7 6 0 0.553911 0.171470 0.514255 8 1 0 -0.225621 0.183033 -1.501598 9 1 0 -0.662836 -1.261441 -0.587276 10 1 0 0.662836 1.261441 0.587276 11 1 0 0.225621 -0.183033 1.501598 12 6 0 1.878222 -0.450437 0.161647 13 6 0 2.987747 0.223909 -0.142866 14 1 0 1.899107 -1.542111 0.145959 15 1 0 3.914955 -0.281443 -0.401644 16 1 0 3.013662 1.312406 -0.139665 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0038391 1.3411053 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 211.5714712718 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. 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) = -234.611679454 A.U. after 9 cycles Convg = 0.7232D-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 -0.000274597 0.000060182 -0.000120537 2 6 0.000293584 -0.000294199 -0.000185276 3 1 0.000069115 0.000188841 0.000048843 4 1 0.000230232 -0.000051292 -0.000102842 5 1 -0.000114940 -0.000134703 0.000176972 6 6 -0.000132884 0.000547570 0.000943913 7 6 0.000132884 -0.000547570 -0.000943913 8 1 -0.000044871 -0.000182493 -0.000190772 9 1 0.000022753 0.000014944 -0.000093705 10 1 -0.000022753 -0.000014944 0.000093705 11 1 0.000044871 0.000182493 0.000190772 12 6 -0.000293584 0.000294199 0.000185276 13 6 0.000274597 -0.000060182 0.000120537 14 1 0.000114940 0.000134703 -0.000176972 15 1 -0.000230232 0.000051292 0.000102842 16 1 -0.000069115 -0.000188841 -0.000048843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943913 RMS 0.000270958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395748 RMS 0.000140150 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 0.35480 0.36367 Eigenvalues --- 0.36430 0.36647 0.36712 0.36808 0.37339 Eigenvalues --- 0.62871 0.681511000.000001000.000001000.00000 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=-1.52516517D-05. Quartic linear search produced a step of 0.50117. Iteration 1 RMS(Cart)= 0.01117186 RMS(Int)= 0.00004429 Iteration 2 RMS(Cart)= 0.00006261 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 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R2 2.05755 -0.00019 -0.00012 -0.00039 -0.00052 2.05703 R3 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 R4 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84396 -0.00031 -0.00291 0.00053 -0.00237 2.84158 R6 2.92920 -0.00040 -0.00266 -0.00030 -0.00296 2.92625 R7 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R8 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R9 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R10 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R11 2.84396 -0.00031 -0.00291 0.00053 -0.00237 2.84158 R12 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R13 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 R15 2.05755 -0.00019 -0.00012 -0.00039 -0.00052 2.05703 A1 2.12309 -0.00002 -0.00080 0.00037 -0.00043 2.12266 A2 2.12803 -0.00006 -0.00053 -0.00019 -0.00072 2.12731 A3 2.03206 0.00008 0.00132 -0.00017 0.00115 2.03321 A4 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 A5 2.18542 0.00015 0.00009 0.00106 0.00115 2.18656 A6 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02069 A7 1.96277 0.00033 0.00157 0.00209 0.00365 1.96642 A8 1.91770 -0.00010 -0.00056 -0.00009 -0.00066 1.91704 A9 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A10 1.88724 -0.00004 0.00061 -0.00017 0.00043 1.88768 A11 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A12 1.86511 -0.00006 -0.00260 -0.00132 -0.00393 1.86118 A13 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A14 1.88724 -0.00004 0.00061 -0.00017 0.00043 1.88768 A15 1.96277 0.00033 0.00157 0.00209 0.00365 1.96642 A16 1.86511 -0.00006 -0.00260 -0.00132 -0.00393 1.86118 A17 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A18 1.91770 -0.00010 -0.00056 -0.00009 -0.00066 1.91704 A19 2.18542 0.00015 0.00009 0.00106 0.00115 2.18656 A20 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02069 A21 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 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 2.03321 D1 3.14093 0.00005 -0.00016 0.00199 0.00184 -3.14042 D2 -0.01924 0.00007 0.00157 0.00232 0.00388 -0.01536 D3 0.00557 0.00002 0.00121 -0.00033 0.00089 0.00645 D4 3.12858 0.00004 0.00294 0.00000 0.00293 3.13152 D5 -2.03004 -0.00009 -0.00866 -0.01236 -0.02103 -2.05106 D6 2.15007 -0.00019 -0.01008 -0.01347 -0.02354 2.12652 D7 0.10365 0.00002 -0.00696 -0.01119 -0.01816 0.08549 D8 1.09355 -0.00007 -0.00704 -0.01204 -0.01908 1.07447 D9 -1.00953 -0.00017 -0.00846 -0.01315 -0.02160 -1.03113 D10 -3.05595 0.00003 -0.00534 -0.01087 -0.01621 -3.07216 D11 -1.00559 0.00006 0.00200 0.00037 0.00236 -1.00323 D12 1.02105 -0.00006 -0.00070 -0.00110 -0.00180 1.01925 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11495 0.00011 0.00269 0.00147 0.00416 1.11911 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.02105 0.00006 0.00070 0.00110 0.00180 -1.01925 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11495 -0.00011 -0.00269 -0.00147 -0.00416 -1.11911 D19 1.00559 -0.00006 -0.00200 -0.00037 -0.00236 1.00323 D20 2.03004 0.00009 0.00866 0.01236 0.02103 2.05106 D21 -1.09355 0.00007 0.00704 0.01204 0.01908 -1.07447 D22 -0.10365 -0.00002 0.00696 0.01119 0.01816 -0.08549 D23 3.05595 -0.00003 0.00534 0.01087 0.01621 3.07216 D24 -2.15007 0.00019 0.01008 0.01347 0.02354 -2.12652 D25 1.00953 0.00017 0.00846 0.01315 0.02160 1.03113 D26 -3.12858 -0.00004 -0.00294 0.00000 -0.00293 -3.13152 D27 0.01924 -0.00007 -0.00157 -0.00232 -0.00388 0.01536 D28 -0.00557 -0.00002 -0.00121 0.00033 -0.00089 -0.00645 D29 -3.14093 -0.00005 0.00016 -0.00199 -0.00184 3.14042 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.030559 0.001800 NO RMS Displacement 0.011165 0.001200 NO Predicted change in Energy=-1.615762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993471 -0.224468 0.138573 2 6 0 -1.879795 0.447576 -0.154924 3 1 0 -3.022952 -1.312553 0.128052 4 1 0 -3.919375 0.283159 0.395751 5 1 0 -1.899243 1.539029 -0.129788 6 6 0 -0.557354 -0.174911 -0.508162 7 6 0 0.557354 0.174911 0.508162 8 1 0 -0.235904 0.170207 -1.501650 9 1 0 -0.666125 -1.265587 -0.574203 10 1 0 0.666125 1.265587 0.574203 11 1 0 0.235904 -0.170207 1.501650 12 6 0 1.879795 -0.447576 0.154924 13 6 0 2.993471 0.224468 -0.138573 14 1 0 1.899243 -1.539029 0.129788 15 1 0 3.919375 -0.283159 -0.395751 16 1 0 3.022952 1.312553 -0.128052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333438 0.000000 3 H 1.088536 2.117767 0.000000 4 H 1.086796 2.119000 1.849739 0.000000 5 H 2.092671 1.091916 3.075829 2.436049 0.000000 6 C 2.520989 1.503702 2.788938 3.511421 2.209394 7 C 3.592277 2.540419 3.895591 4.479448 2.881435 8 H 3.232688 2.143124 3.552765 4.144978 2.553894 9 H 2.647360 2.140962 2.459675 3.731362 3.095796 10 H 3.975258 2.771728 4.522737 4.692954 2.674226 11 H 3.505679 2.757187 3.716433 4.323760 3.184640 12 C 4.878398 3.877090 4.978538 5.849987 4.278877 13 C 6.010143 4.878398 6.215374 6.933714 5.066241 14 H 5.066241 4.278877 4.927403 6.103067 4.895949 15 H 6.933714 5.849987 7.037751 7.898937 6.103067 16 H 6.215374 4.978538 6.596191 7.037751 4.927403 6 7 8 9 10 6 C 0.000000 7 C 1.548504 0.000000 8 H 1.099752 2.160700 0.000000 9 H 1.098074 2.177946 1.762598 0.000000 10 H 2.177946 1.098074 2.514493 3.082299 0.000000 11 H 2.160700 1.099752 3.059133 2.514493 1.762598 12 C 2.540419 1.503702 2.757187 2.771728 2.140962 13 C 3.592277 2.520989 3.505679 3.975258 2.647360 14 H 2.881435 2.209394 3.184640 2.674226 3.095796 15 H 4.479448 3.511421 4.323760 4.692954 3.731362 16 H 3.895591 2.788938 3.716433 4.522737 2.459675 11 12 13 14 15 11 H 0.000000 12 C 2.143124 0.000000 13 C 3.232688 1.333438 0.000000 14 H 2.553894 1.091916 2.092671 0.000000 15 H 4.144978 2.119000 1.086796 2.436049 0.000000 16 H 3.552765 2.117767 1.088536 3.075829 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 -2.993471 -0.224468 0.138573 2 6 0 -1.879795 0.447576 -0.154924 3 1 0 -3.022952 -1.312553 0.128052 4 1 0 -3.919375 0.283159 0.395751 5 1 0 -1.899243 1.539029 -0.129788 6 6 0 -0.557354 -0.174911 -0.508162 7 6 0 0.557354 0.174911 0.508162 8 1 0 -0.235904 0.170207 -1.501650 9 1 0 -0.666125 -1.265587 -0.574203 10 1 0 0.666125 1.265587 0.574203 11 1 0 0.235904 -0.170207 1.501650 12 6 0 1.879795 -0.447576 0.154924 13 6 0 2.993471 0.224468 -0.138573 14 1 0 1.899243 -1.539029 0.129788 15 1 0 3.919375 -0.283159 -0.395751 16 1 0 3.022952 1.312553 -0.128052 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1654032 1.3376675 1.3179963 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 211.5514478399 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. 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) = -234.611698352 A.U. after 9 cycles Convg = 0.6210D-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 -0.000031489 -0.000149674 -0.000069764 2 6 -0.000186238 0.000241252 0.000136799 3 1 -0.000046553 0.000001734 0.000030168 4 1 -0.000036419 0.000001865 -0.000021956 5 1 0.000110553 -0.000029351 0.000015064 6 6 0.000322054 -0.000215915 -0.000238193 7 6 -0.000322054 0.000215915 0.000238193 8 1 -0.000065165 -0.000004335 0.000043551 9 1 -0.000021580 0.000063398 0.000078992 10 1 0.000021580 -0.000063398 -0.000078992 11 1 0.000065165 0.000004335 -0.000043551 12 6 0.000186238 -0.000241252 -0.000136799 13 6 0.000031489 0.000149674 0.000069764 14 1 -0.000110553 0.000029351 -0.000015064 15 1 0.000036419 -0.000001865 0.000021956 16 1 0.000046553 -0.000001734 -0.000030168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322054 RMS 0.000126165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220687 RMS 0.000061708 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 0.05425 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=-3.69034232D-06. Quartic linear search produced a step of 0.21778. Iteration 1 RMS(Cart)= 0.00560291 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001545 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 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R2 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 R3 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R4 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 R5 2.84158 0.00022 -0.00052 0.00059 0.00008 2.84166 R6 2.92625 -0.00001 -0.00064 -0.00014 -0.00079 2.92546 R7 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R8 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R9 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R10 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R11 2.84158 0.00022 -0.00052 0.00059 0.00008 2.84166 R12 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R13 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 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 2.12266 0.00006 -0.00009 0.00038 0.00029 2.12295 A2 2.12731 -0.00002 -0.00016 -0.00015 -0.00030 2.12700 A3 2.03321 -0.00005 0.00025 -0.00024 0.00001 2.03322 A4 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07591 A5 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18668 A6 2.02069 -0.00010 0.00037 -0.00055 -0.00017 2.02051 A7 1.96642 -0.00004 0.00079 -0.00051 0.00029 1.96671 A8 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A9 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A10 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A11 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A12 1.86118 0.00002 -0.00085 0.00061 -0.00025 1.86094 A13 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A14 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A15 1.96642 -0.00004 0.00079 -0.00051 0.00029 1.96671 A16 1.86118 0.00002 -0.00085 0.00061 -0.00025 1.86094 A17 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A18 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A19 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18668 A20 2.02069 -0.00010 0.00037 -0.00055 -0.00017 2.02051 A21 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07591 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 2.03321 -0.00005 0.00025 -0.00024 0.00001 2.03322 D1 -3.14042 0.00000 0.00040 -0.00046 -0.00006 -3.14048 D2 -0.01536 0.00003 0.00085 0.00112 0.00197 -0.01339 D3 0.00645 0.00001 0.00019 0.00015 0.00034 0.00680 D4 3.13152 0.00003 0.00064 0.00173 0.00237 3.13389 D5 -2.05106 -0.00005 -0.00458 -0.00641 -0.01099 -2.06205 D6 2.12652 -0.00004 -0.00513 -0.00618 -0.01130 2.11522 D7 0.08549 -0.00005 -0.00395 -0.00663 -0.01059 0.07490 D8 1.07447 -0.00002 -0.00416 -0.00486 -0.00902 1.06545 D9 -1.03113 -0.00002 -0.00470 -0.00463 -0.00933 -1.04046 D10 -3.07216 -0.00003 -0.00353 -0.00509 -0.00862 -3.08078 D11 -1.00323 -0.00002 0.00051 -0.00037 0.00014 -1.00309 D12 1.01925 0.00003 -0.00039 0.00059 0.00020 1.01945 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11911 -0.00005 0.00091 -0.00097 -0.00006 1.11905 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01925 -0.00003 0.00039 -0.00059 -0.00020 -1.01945 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11911 0.00005 -0.00091 0.00097 0.00006 -1.11905 D19 1.00323 0.00002 -0.00051 0.00037 -0.00014 1.00309 D20 2.05106 0.00005 0.00458 0.00641 0.01099 2.06205 D21 -1.07447 0.00002 0.00416 0.00486 0.00902 -1.06545 D22 -0.08549 0.00005 0.00395 0.00663 0.01059 -0.07490 D23 3.07216 0.00003 0.00353 0.00509 0.00862 3.08078 D24 -2.12652 0.00004 0.00513 0.00618 0.01130 -2.11522 D25 1.03113 0.00002 0.00470 0.00463 0.00933 1.04046 D26 -3.13152 -0.00003 -0.00064 -0.00173 -0.00237 -3.13389 D27 0.01536 -0.00003 -0.00085 -0.00112 -0.00197 0.01339 D28 -0.00645 -0.00001 -0.00019 -0.00015 -0.00034 -0.00680 D29 3.14042 0.00000 -0.00040 0.00046 0.00006 3.14048 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014844 0.001800 NO RMS Displacement 0.005602 0.001200 NO Predicted change in Energy=-2.470535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996192 -0.224889 0.136715 2 6 0 -1.880464 0.446276 -0.151171 3 1 0 -3.027923 -1.312838 0.121978 4 1 0 -3.921799 0.283717 0.392953 5 1 0 -1.897933 1.537648 -0.121933 6 6 0 -0.558705 -0.177080 -0.505604 7 6 0 0.558705 0.177080 0.505604 8 1 0 -0.240838 0.164174 -1.501640 9 1 0 -0.667458 -1.268017 -0.567205 10 1 0 0.667458 1.268017 0.567205 11 1 0 0.240838 -0.164174 1.501640 12 6 0 1.880464 -0.446276 0.151171 13 6 0 2.996192 0.224889 -0.136715 14 1 0 1.897933 -1.537648 0.121933 15 1 0 3.921799 -0.283717 -0.392953 16 1 0 3.027923 1.312838 -0.121978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333488 0.000000 3 H 1.088512 2.117960 0.000000 4 H 1.086778 2.118855 1.849711 0.000000 5 H 2.092751 1.091903 3.075978 2.435874 0.000000 6 C 2.521151 1.503742 2.789416 3.511430 2.209305 7 C 3.596520 2.540347 3.902682 4.483189 2.877502 8 H 3.229172 2.142830 3.547611 4.141648 2.556557 9 H 2.647003 2.140857 2.459427 3.731022 3.095819 10 H 3.979500 2.771863 4.529335 4.696860 2.669989 11 H 3.513556 2.757599 3.729302 4.330975 3.179077 12 C 4.881700 3.877194 4.984380 5.853000 4.276310 13 C 6.015458 4.881700 6.222660 6.938488 5.067151 14 H 5.067151 4.276310 4.930984 6.104106 4.891372 15 H 6.938488 5.853000 7.044351 7.903270 6.104106 16 H 6.222660 4.984380 6.605071 7.044351 4.930984 6 7 8 9 10 6 C 0.000000 7 C 1.548088 0.000000 8 H 1.099810 2.160663 0.000000 9 H 1.098073 2.177775 1.762482 0.000000 10 H 2.177775 1.098073 2.514675 3.082265 0.000000 11 H 2.160663 1.099810 3.059333 2.514675 1.762482 12 C 2.540347 1.503742 2.757599 2.771863 2.140857 13 C 3.596520 2.521151 3.513556 3.979500 2.647003 14 H 2.877502 2.209305 3.179077 2.669989 3.095819 15 H 4.483189 3.511430 4.330975 4.696860 3.731022 16 H 3.902682 2.789416 3.729302 4.529335 2.459427 11 12 13 14 15 11 H 0.000000 12 C 2.142830 0.000000 13 C 3.229172 1.333488 0.000000 14 H 2.556557 1.091903 2.092751 0.000000 15 H 4.141648 2.118855 1.086778 2.435874 0.000000 16 H 3.547611 2.117960 1.088512 3.075978 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 -2.996192 -0.224889 0.136715 2 6 0 -1.880464 0.446276 -0.151171 3 1 0 -3.027923 -1.312838 0.121978 4 1 0 -3.921799 0.283717 0.392953 5 1 0 -1.897933 1.537648 -0.121933 6 6 0 -0.558705 -0.177080 -0.505604 7 6 0 0.558705 0.177080 0.505604 8 1 0 -0.240838 0.164174 -1.501640 9 1 0 -0.667458 -1.268017 -0.567205 10 1 0 0.667458 1.268017 0.567205 11 1 0 0.240838 -0.164174 1.501640 12 6 0 1.880464 -0.446276 0.151171 13 6 0 2.996192 0.224889 -0.136715 14 1 0 1.897933 -1.537648 0.121933 15 1 0 3.921799 -0.283717 -0.392953 16 1 0 3.027923 1.312838 -0.121978 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2341507 1.3360868 1.3159725 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 211.5231780892 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611701711 A.U. after 8 cycles Convg = 0.4943D-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 0.000024778 -0.000068253 -0.000064318 2 6 -0.000237066 0.000162091 0.000069073 3 1 -0.000030707 -0.000006638 0.000021935 4 1 -0.000047281 -0.000004406 0.000017626 5 1 0.000092009 -0.000017222 0.000000913 6 6 0.000216953 -0.000212292 -0.000257514 7 6 -0.000216953 0.000212292 0.000257514 8 1 -0.000036805 0.000015157 0.000059797 9 1 -0.000017920 0.000056381 0.000066273 10 1 0.000017920 -0.000056381 -0.000066273 11 1 0.000036805 -0.000015157 -0.000059797 12 6 0.000237066 -0.000162091 -0.000069073 13 6 -0.000024778 0.000068253 0.000064318 14 1 -0.000092009 0.000017222 -0.000000913 15 1 0.000047281 0.000004406 -0.000017626 16 1 0.000030707 0.000006638 -0.000021935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257514 RMS 0.000108196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216944 RMS 0.000052123 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= 3.50D-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 0.05385 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12906 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16308 0.21793 0.21943 Eigenvalues --- 0.22000 0.22077 0.27508 0.31443 0.32765 Eigenvalues --- 0.35128 0.35331 0.35423 0.35460 0.36367 Eigenvalues --- 0.36417 0.36647 0.36706 0.36808 0.37882 Eigenvalues --- 0.62871 0.686641000.000001000.000001000.00000 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=-8.89595965D-07. Quartic linear search produced a step of 0.56445. Iteration 1 RMS(Cart)= 0.00349206 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000572 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 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R2 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 R3 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05380 R4 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R5 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R6 2.92546 0.00009 -0.00044 0.00043 -0.00001 2.92545 R7 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R8 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R9 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R10 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R11 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R12 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R13 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 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 2.12295 0.00003 0.00016 0.00006 0.00022 2.12317 A2 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A3 2.03322 -0.00004 0.00001 -0.00023 -0.00022 2.03300 A4 2.07591 0.00009 0.00004 0.00048 0.00052 2.07643 A5 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18671 A6 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A7 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96665 A8 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A9 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A10 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A11 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A12 1.86094 0.00003 -0.00014 0.00055 0.00041 1.86135 A13 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A14 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A15 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96665 A16 1.86094 0.00003 -0.00014 0.00055 0.00041 1.86135 A17 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A18 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A19 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18671 A20 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A21 2.07591 0.00009 0.00004 0.00048 0.00052 2.07643 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 -3.14048 0.00001 -0.00003 0.00072 0.00069 -3.13979 D2 -0.01339 0.00001 0.00111 -0.00016 0.00095 -0.01244 D3 0.00680 -0.00001 0.00019 -0.00024 -0.00004 0.00676 D4 3.13389 -0.00001 0.00134 -0.00112 0.00022 3.13411 D5 -2.06205 -0.00001 -0.00620 -0.00037 -0.00657 -2.06862 D6 2.11522 0.00000 -0.00638 -0.00010 -0.00648 2.10874 D7 0.07490 -0.00003 -0.00598 -0.00063 -0.00660 0.06830 D8 1.06545 -0.00002 -0.00509 -0.00122 -0.00631 1.05914 D9 -1.04046 0.00000 -0.00527 -0.00095 -0.00622 -1.04668 D10 -3.08078 -0.00003 -0.00486 -0.00148 -0.00634 -3.08712 D11 -1.00309 -0.00002 0.00008 -0.00031 -0.00023 -1.00332 D12 1.01945 0.00002 0.00011 0.00033 0.00045 1.01990 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11905 -0.00004 -0.00003 -0.00065 -0.00068 1.11837 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.01945 -0.00002 -0.00011 -0.00033 -0.00045 -1.01990 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11905 0.00004 0.00003 0.00065 0.00068 -1.11837 D19 1.00309 0.00002 -0.00008 0.00031 0.00023 1.00332 D20 2.06205 0.00001 0.00620 0.00037 0.00657 2.06862 D21 -1.06545 0.00002 0.00509 0.00122 0.00631 -1.05914 D22 -0.07490 0.00003 0.00598 0.00063 0.00660 -0.06830 D23 3.08078 0.00003 0.00486 0.00148 0.00634 3.08712 D24 -2.11522 0.00000 0.00638 0.00010 0.00648 -2.10874 D25 1.04046 0.00000 0.00527 0.00095 0.00622 1.04668 D26 -3.13389 0.00001 -0.00134 0.00112 -0.00022 -3.13411 D27 0.01339 -0.00001 -0.00111 0.00016 -0.00095 0.01244 D28 -0.00680 0.00001 -0.00019 0.00024 0.00004 -0.00676 D29 3.14048 -0.00001 0.00003 -0.00072 -0.00069 3.13979 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009244 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-9.475293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998027 -0.225133 0.135291 2 6 0 -1.881092 0.445482 -0.149267 3 1 0 -3.031158 -1.312990 0.118047 4 1 0 -3.923349 0.283902 0.391897 5 1 0 -1.896692 1.536764 -0.117042 6 6 0 -0.559435 -0.178601 -0.504254 7 6 0 0.559435 0.178601 0.504254 8 1 0 -0.243636 0.160407 -1.501650 9 1 0 -0.668209 -1.269626 -0.562690 10 1 0 0.668209 1.269626 0.562690 11 1 0 0.243636 -0.160407 1.501650 12 6 0 1.881092 -0.445482 0.149267 13 6 0 2.998027 0.225133 -0.135291 14 1 0 1.896692 -1.536764 0.117042 15 1 0 3.923349 -0.283902 -0.391897 16 1 0 3.031158 1.312990 -0.118047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333507 0.000000 3 H 1.088499 2.118096 0.000000 4 H 1.086822 2.118909 1.849611 0.000000 5 H 2.093058 1.091869 3.076260 2.436394 0.000000 6 C 2.521491 1.504086 2.789894 3.511824 2.209223 7 C 3.599260 2.540569 3.907218 4.485428 2.874574 8 H 3.227211 2.142772 3.544657 4.140176 2.558143 9 H 2.646922 2.140934 2.459433 3.731034 3.095738 10 H 3.982243 2.772189 4.533533 4.699279 2.666855 11 H 3.518452 2.758097 3.737255 4.335057 3.175146 12 C 4.884113 3.877754 4.988361 5.855118 4.274562 13 C 6.019022 4.884113 6.227445 6.941673 5.067444 14 H 5.067444 4.274562 4.932928 6.104363 4.887856 15 H 6.941673 5.855118 7.048703 7.906161 6.104363 16 H 6.227445 4.988361 6.610838 7.048703 4.932928 6 7 8 9 10 6 C 0.000000 7 C 1.548080 0.000000 8 H 1.099752 2.160765 0.000000 9 H 1.097989 2.177806 1.762640 0.000000 10 H 2.177806 1.097989 2.514622 3.082254 0.000000 11 H 2.160765 1.099752 3.059439 2.514622 1.762640 12 C 2.540569 1.504086 2.758097 2.772189 2.140934 13 C 3.599260 2.521491 3.518452 3.982243 2.646922 14 H 2.874574 2.209223 3.175146 2.666855 3.095738 15 H 4.485428 3.511824 4.335057 4.699279 3.731034 16 H 3.907218 2.789894 3.737255 4.533533 2.459433 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 C 3.227211 1.333507 0.000000 14 H 2.558143 1.091869 2.093058 0.000000 15 H 4.140176 2.118909 1.086822 2.436394 0.000000 16 H 3.544657 2.118096 1.088499 3.076260 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 -2.998027 -0.225133 0.135291 2 6 0 -1.881092 0.445482 -0.149267 3 1 0 -3.031158 -1.312990 0.118047 4 1 0 -3.923349 0.283902 0.391897 5 1 0 -1.896692 1.536764 -0.117042 6 6 0 -0.559435 -0.178601 -0.504254 7 6 0 0.559435 0.178601 0.504254 8 1 0 -0.243636 0.160407 -1.501650 9 1 0 -0.668209 -1.269626 -0.562690 10 1 0 0.668209 1.269626 0.562690 11 1 0 0.243636 -0.160407 1.501650 12 6 0 1.881092 -0.445482 0.149267 13 6 0 2.998027 0.225133 -0.135291 14 1 0 1.896692 -1.536764 0.117042 15 1 0 3.923349 -0.283902 -0.391897 16 1 0 3.031158 1.312990 -0.118047 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718474 1.3349551 1.3145803 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 211.4925568469 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611702760 A.U. after 7 cycles Convg = 0.7914D-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 0.000023287 -0.000003582 -0.000002621 2 6 -0.000066746 0.000034467 0.000041530 3 1 -0.000010206 -0.000011576 -0.000002017 4 1 -0.000023531 -0.000004623 -0.000002199 5 1 0.000027174 0.000003109 -0.000019013 6 6 0.000056221 -0.000068211 -0.000104207 7 6 -0.000056221 0.000068211 0.000104207 8 1 0.000001850 0.000005231 0.000018244 9 1 -0.000005169 0.000012926 0.000022034 10 1 0.000005169 -0.000012926 -0.000022034 11 1 -0.000001850 -0.000005231 -0.000018244 12 6 0.000066746 -0.000034467 -0.000041530 13 6 -0.000023287 0.000003582 0.000002621 14 1 -0.000027174 -0.000003109 0.000019013 15 1 0.000023531 0.000004623 0.000002199 16 1 0.000010206 0.000011576 0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104207 RMS 0.000035105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059746 RMS 0.000016439 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= 2.24D-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 0.03294 0.04027 Eigenvalues --- 0.04030 0.04909 0.05391 0.09218 0.09337 Eigenvalues --- 0.12842 0.12924 0.14781 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16086 0.21628 0.21944 Eigenvalues --- 0.22000 0.22052 0.27213 0.30091 0.31443 Eigenvalues --- 0.35048 0.35331 0.35418 0.35423 0.36367 Eigenvalues --- 0.36421 0.36647 0.36705 0.36808 0.37945 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=-1.04346994D-07. Quartic linear search produced a step of 0.11947. Iteration 1 RMS(Cart)= 0.00012906 RMS(Int)= 0.00000002 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 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R2 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 R3 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R4 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R5 2.84231 0.00006 0.00008 0.00017 0.00025 2.84256 R6 2.92545 0.00003 0.00000 0.00014 0.00013 2.92558 R7 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R8 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R9 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R10 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R11 2.84231 0.00006 0.00008 0.00017 0.00025 2.84256 R12 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R13 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 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 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A2 2.12700 0.00001 0.00000 0.00010 0.00010 2.12711 A3 2.03300 -0.00002 -0.00003 -0.00010 -0.00013 2.03287 A4 2.07643 0.00003 0.00006 0.00021 0.00027 2.07670 A5 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A6 2.01997 -0.00003 -0.00006 -0.00016 -0.00022 2.01975 A7 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A8 1.91609 0.00001 -0.00005 0.00010 0.00005 1.91614 A9 1.91538 0.00000 -0.00003 -0.00003 -0.00005 1.91533 A10 1.88826 0.00000 0.00002 -0.00003 0.00000 1.88826 A11 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A12 1.86135 0.00001 0.00005 0.00024 0.00028 1.86164 A13 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A14 1.88826 0.00000 0.00002 -0.00003 0.00000 1.88826 A15 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A16 1.86135 0.00001 0.00005 0.00024 0.00028 1.86164 A17 1.91538 0.00000 -0.00003 -0.00003 -0.00005 1.91533 A18 1.91609 0.00001 -0.00005 0.00010 0.00005 1.91614 A19 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A20 2.01997 -0.00003 -0.00006 -0.00016 -0.00022 2.01975 A21 2.07643 0.00003 0.00006 0.00021 0.00027 2.07670 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 -3.13979 -0.00001 0.00008 -0.00031 -0.00023 -3.14002 D2 -0.01244 0.00000 0.00011 -0.00015 -0.00004 -0.01248 D3 0.00676 0.00000 0.00000 -0.00003 -0.00004 0.00672 D4 3.13411 0.00000 0.00003 0.00012 0.00015 3.13426 D5 -2.06862 0.00000 -0.00079 0.00067 -0.00012 -2.06874 D6 2.10874 0.00001 -0.00077 0.00079 0.00001 2.10875 D7 0.06830 -0.00001 -0.00079 0.00046 -0.00033 0.06797 D8 1.05914 0.00000 -0.00075 0.00083 0.00007 1.05921 D9 -1.04668 0.00001 -0.00074 0.00094 0.00020 -1.04648 D10 -3.08712 -0.00001 -0.00076 0.00061 -0.00014 -3.08726 D11 -1.00332 -0.00001 -0.00003 -0.00021 -0.00024 -1.00356 D12 1.01990 0.00000 0.00005 0.00004 0.00009 1.02000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.11837 -0.00001 -0.00008 -0.00025 -0.00033 1.11804 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.01990 0.00000 -0.00005 -0.00004 -0.00009 -1.02000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.11837 0.00001 0.00008 0.00025 0.00033 -1.11804 D19 1.00332 0.00001 0.00003 0.00021 0.00024 1.00356 D20 2.06862 0.00000 0.00079 -0.00067 0.00012 2.06874 D21 -1.05914 0.00000 0.00075 -0.00083 -0.00007 -1.05921 D22 -0.06830 0.00001 0.00079 -0.00046 0.00033 -0.06797 D23 3.08712 0.00001 0.00076 -0.00061 0.00014 3.08726 D24 -2.10874 -0.00001 0.00077 -0.00079 -0.00001 -2.10875 D25 1.04668 -0.00001 0.00074 -0.00094 -0.00020 1.04648 D26 -3.13411 0.00000 -0.00003 -0.00012 -0.00015 -3.13426 D27 0.01244 0.00000 -0.00011 0.00015 0.00004 0.01248 D28 -0.00676 0.00000 0.00000 0.00003 0.00004 -0.00672 D29 3.13979 0.00001 -0.00008 0.00031 0.00023 3.14002 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.425349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0868 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.098 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0998 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6489 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8683 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.4823 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.9706 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.289 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.7358 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.6805 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.7431 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.1893 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6476 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.1893 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.6805 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6476 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7431 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.289 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7358 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9706 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8683 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6489 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4823 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.8969 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.7128 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.3871 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.5712 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -118.5235 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 120.8217 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 3.9134 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 60.6842 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -59.9706 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -176.879 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -57.486 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.4361 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 64.0779 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 180.0 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4361 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 180.0 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.0779 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 57.486 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 118.5235 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -60.6842 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -3.9134 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 176.879 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -120.8217 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 59.9706 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.5712 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.7128 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.3871 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.8969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998027 -0.225133 0.135291 2 6 0 -1.881092 0.445482 -0.149267 3 1 0 -3.031158 -1.312990 0.118047 4 1 0 -3.923349 0.283902 0.391897 5 1 0 -1.896692 1.536764 -0.117042 6 6 0 -0.559435 -0.178601 -0.504254 7 6 0 0.559435 0.178601 0.504254 8 1 0 -0.243636 0.160407 -1.501650 9 1 0 -0.668209 -1.269626 -0.562690 10 1 0 0.668209 1.269626 0.562690 11 1 0 0.243636 -0.160407 1.501650 12 6 0 1.881092 -0.445482 0.149267 13 6 0 2.998027 0.225133 -0.135291 14 1 0 1.896692 -1.536764 0.117042 15 1 0 3.923349 -0.283902 -0.391897 16 1 0 3.031158 1.312990 -0.118047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333507 0.000000 3 H 1.088499 2.118096 0.000000 4 H 1.086822 2.118909 1.849611 0.000000 5 H 2.093058 1.091869 3.076260 2.436394 0.000000 6 C 2.521491 1.504086 2.789894 3.511824 2.209223 7 C 3.599260 2.540569 3.907218 4.485428 2.874574 8 H 3.227211 2.142772 3.544657 4.140176 2.558143 9 H 2.646922 2.140934 2.459433 3.731034 3.095738 10 H 3.982243 2.772189 4.533533 4.699279 2.666855 11 H 3.518452 2.758097 3.737255 4.335057 3.175146 12 C 4.884113 3.877754 4.988361 5.855118 4.274562 13 C 6.019022 4.884113 6.227445 6.941673 5.067444 14 H 5.067444 4.274562 4.932928 6.104363 4.887856 15 H 6.941673 5.855118 7.048703 7.906161 6.104363 16 H 6.227445 4.988361 6.610838 7.048703 4.932928 6 7 8 9 10 6 C 0.000000 7 C 1.548080 0.000000 8 H 1.099752 2.160765 0.000000 9 H 1.097989 2.177806 1.762640 0.000000 10 H 2.177806 1.097989 2.514622 3.082254 0.000000 11 H 2.160765 1.099752 3.059439 2.514622 1.762640 12 C 2.540569 1.504086 2.758097 2.772189 2.140934 13 C 3.599260 2.521491 3.518452 3.982243 2.646922 14 H 2.874574 2.209223 3.175146 2.666855 3.095738 15 H 4.485428 3.511824 4.335057 4.699279 3.731034 16 H 3.907218 2.789894 3.737255 4.533533 2.459433 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 C 3.227211 1.333507 0.000000 14 H 2.558143 1.091869 2.093058 0.000000 15 H 4.140176 2.118909 1.086822 2.436394 0.000000 16 H 3.544657 2.118096 1.088499 3.076260 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 -2.998027 -0.225133 0.135291 2 6 0 -1.881092 0.445482 -0.149267 3 1 0 -3.031158 -1.312990 0.118047 4 1 0 -3.923349 0.283902 0.391897 5 1 0 -1.896692 1.536764 -0.117042 6 6 0 -0.559435 -0.178601 -0.504254 7 6 0 0.559435 0.178601 0.504254 8 1 0 -0.243636 0.160407 -1.501650 9 1 0 -0.668209 -1.269626 -0.562690 10 1 0 0.668209 1.269626 0.562690 11 1 0 0.243636 -0.160407 1.501650 12 6 0 1.881092 -0.445482 0.149267 13 6 0 2.998027 0.225133 -0.135291 14 1 0 1.896692 -1.536764 0.117042 15 1 0 3.923349 -0.283902 -0.391897 16 1 0 3.031158 1.312990 -0.118047 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718474 1.3349551 1.3145803 ********************************************************************** 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 -- -0.40098 -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 0.11370 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 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60568 0.60755 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67849 0.68782 0.70388 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 0.95921 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18925 1.30465 1.30982 1.33685 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60913 1.62159 Alpha virt. eigenvalues -- 1.67721 1.71125 1.75441 1.85551 1.90206 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25383 Alpha virt. eigenvalues -- 2.34898 2.35732 2.41822 2.46372 2.51931 Alpha virt. eigenvalues -- 2.59889 2.61741 2.78453 2.78815 2.85137 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12837 4.18608 4.32169 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007030 0.685004 0.368724 0.365380 -0.047498 -0.032353 2 C 0.685004 4.770321 -0.035280 -0.024701 0.367106 0.388373 3 H 0.368724 -0.035280 0.574899 -0.043771 0.006122 -0.012411 4 H 0.365380 -0.024701 -0.043771 0.568437 -0.008204 0.004905 5 H -0.047498 0.367106 0.006122 -0.008204 0.610151 -0.056888 6 C -0.032353 0.388373 -0.012411 0.004905 -0.056888 5.054572 7 C -0.001603 -0.041042 0.000191 -0.000102 -0.002103 0.351929 8 H 0.000825 -0.032382 0.000154 -0.000207 -0.001961 0.363097 9 H -0.006779 -0.037938 0.007092 0.000054 0.005400 0.367794 10 H 0.000082 -0.002062 0.000020 0.000005 0.004039 -0.038452 11 H 0.001655 0.000499 0.000066 -0.000051 -0.000168 -0.044003 12 C -0.000045 0.003962 -0.000008 0.000002 0.000030 -0.041042 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001603 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002103 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000102 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.001603 0.000825 -0.006779 0.000082 0.001655 -0.000045 2 C -0.041042 -0.032382 -0.037938 -0.002062 0.000499 0.003962 3 H 0.000191 0.000154 0.007092 0.000020 0.000066 -0.000008 4 H -0.000102 -0.000207 0.000054 0.000005 -0.000051 0.000002 5 H -0.002103 -0.001961 0.005400 0.004039 -0.000168 0.000030 6 C 0.351929 0.363097 0.367794 -0.038452 -0.044003 -0.041042 7 C 5.054572 -0.044003 -0.038452 0.367794 0.363097 0.388373 8 H -0.044003 0.596299 -0.035506 -0.004592 0.006301 0.000499 9 H -0.038452 -0.035506 0.597727 0.005353 -0.004592 -0.002062 10 H 0.367794 -0.004592 0.005353 0.597727 -0.035506 -0.037938 11 H 0.363097 0.006301 -0.004592 -0.035506 0.596299 -0.032382 12 C 0.388373 0.000499 -0.002062 -0.037938 -0.032382 4.770321 13 C -0.032353 0.001655 0.000082 -0.006779 0.000825 0.685004 14 H -0.056888 -0.000168 0.004039 0.005400 -0.001961 0.367106 15 H 0.004905 -0.000051 0.000005 0.000054 -0.000207 -0.024701 16 H -0.012411 0.000066 0.000020 0.007092 0.000154 -0.035280 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000102 0.000191 7 C -0.032353 -0.056888 0.004905 -0.012411 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004039 0.000005 0.000020 10 H -0.006779 0.005400 0.000054 0.007092 11 H 0.000825 -0.001961 -0.000207 0.000154 12 C 0.685004 0.367106 -0.024701 -0.035280 13 C 5.007030 -0.047498 0.365380 0.368724 14 H -0.047498 0.610151 -0.008204 0.006122 15 H 0.365380 -0.008204 0.568437 -0.043771 16 H 0.368724 0.006122 -0.043771 0.574899 Mulliken atomic charges: 1 1 C -0.340422 2 C -0.041839 3 H 0.134203 4 H 0.138254 5 H 0.123968 6 C -0.301902 7 C -0.301902 8 H 0.149974 9 H 0.137764 10 H 0.137764 11 H 0.149974 12 C -0.041839 13 C -0.340422 14 H 0.123968 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 -0.067965 2 C 0.082130 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.014164 7 C -0.014164 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.082130 13 C -0.067965 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1595 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= -0.0871 XZ= -1.1510 YZ= -0.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 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= -1038.2307 YYYY= -100.1723 ZZZZ= -84.2103 XXXY= -8.2088 XXXZ= -27.9053 YYYX= -0.5167 YYYZ= -0.9506 ZZZX= 0.2451 ZZZY= -2.0343 XXYY= -187.2548 XXZZ= -215.7614 YYZZ= -33.3406 XXYZ= 1.7250 YYXZ= -0.3379 ZZXY= -0.8844 N-N= 2.114925568469D+02 E-N=-9.649520448713D+02 KE= 2.322235279886D+02 Symmetry AG KE= 1.176808692633D+02 Symmetry AU KE= 1.145426587253D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|08-Dec-2010|0||# opt b3 lyp/6-31g(d) geom=connectivity||hexadiene ant2i opt (DFT)||0,1|C,-2.99 80273916,-0.2251325591,0.1352911707|C,-1.8810924751,0.445482077,-0.149 2666651|H,-3.03115753,-1.3129901277,0.1180468504|H,-3.923348571,0.2839 018219,0.3918966732|H,-1.8966921723,1.5367639632,-0.117041514|C,-0.559 434911,-0.1786011669,-0.5042541958|C,0.559434911,0.1786011669,0.504254 1958|H,-0.2436359207,0.1604069262,-1.5016498116|H,-0.668209079,-1.2696 255509,-0.5626897921|H,0.668209079,1.2696255509,0.5626897921|H,0.24363 59207,-0.1604069262,1.5016498116|C,1.8810924751,-0.445482077,0.1492666 651|C,2.9980273916,0.2251325591,-0.1352911707|H,1.8966921723,-1.536763 9632,0.117041514|H,3.923348571,-0.2839018219,-0.3918966732|H,3.0311575 3,1.3129901277,-0.1180468504||Version=IA32W-G03RevE.01|State=1-AG|HF=- 234.6117028|RMSD=7.914e-009|RMSF=3.511e-005|Thermal=0.|Dipole=0.,0.,0. |PG=CI [X(C6H10)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 08 19:01:58 2010.