Entering Link 1 = C:\G03W\l1.exe PID= 1588. 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 17-Mar-2011 ****************************************** %chk=APPHEXADIENEDFT.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------- # 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; ---------- DFT ANTI 2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.55272 B2 1.50908 B3 1.50908 B4 1.31627 B5 1.31627 B6 1.08556 B7 1.08478 B8 1.08556 B9 1.08478 B10 1.07694 B11 1.07694 B12 1.07336 B13 1.07466 B14 1.07336 B15 1.07466 A1 111.36241 A2 111.36241 A3 124.80187 A4 124.80187 A5 109.96459 A6 109.9634 A7 108.35313 A8 109.41092 A9 115.51267 A10 115.51267 A11 121.86185 A12 121.81915 A13 121.86185 A14 121.81915 D1 -180. D2 114.66022 D3 -114.66022 D4 125.22001 D5 6.7897 D6 58.93325 D7 -58.22888 D8 -64.27506 D9 64.27506 D10 -179.06723 D11 1.15803 D12 179.06723 D13 -1.15803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,4) 1.5091 estimate D2E/DX2 ! ! R3 R(1,7) 1.0856 estimate D2E/DX2 ! ! R4 R(1,8) 1.0848 estimate D2E/DX2 ! ! R5 R(2,3) 1.5091 estimate D2E/DX2 ! ! R6 R(2,9) 1.0856 estimate D2E/DX2 ! ! R7 R(2,10) 1.0848 estimate D2E/DX2 ! ! R8 R(3,5) 1.3163 estimate D2E/DX2 ! ! R9 R(3,11) 1.0769 estimate D2E/DX2 ! ! R10 R(4,6) 1.3163 estimate D2E/DX2 ! ! R11 R(4,12) 1.0769 estimate D2E/DX2 ! ! R12 R(5,13) 1.0734 estimate D2E/DX2 ! ! R13 R(5,14) 1.0747 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.3624 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3531 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4109 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.9646 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.9634 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.699 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3624 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.3531 estimate D2E/DX2 ! ! A9 A(1,2,10) 109.4109 estimate D2E/DX2 ! ! A10 A(3,2,9) 109.9646 estimate D2E/DX2 ! ! A11 A(3,2,10) 109.9634 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.699 estimate D2E/DX2 ! ! A13 A(2,3,5) 124.8019 estimate D2E/DX2 ! ! A14 A(2,3,11) 115.5127 estimate D2E/DX2 ! ! A15 A(5,3,11) 119.677 estimate D2E/DX2 ! ! A16 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A17 A(1,4,12) 115.5127 estimate D2E/DX2 ! ! A18 A(6,4,12) 119.677 estimate D2E/DX2 ! ! A19 A(3,5,13) 121.8618 estimate D2E/DX2 ! ! A20 A(3,5,14) 121.8191 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3186 estimate D2E/DX2 ! ! A22 A(4,6,15) 121.8618 estimate D2E/DX2 ! ! A23 A(4,6,16) 121.8191 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3186 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 58.9333 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -58.2289 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -58.9333 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,2,10) 62.8379 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 58.2289 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -62.8379 estimate D2E/DX2 ! ! D9 D(8,1,2,10) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,4,6) -114.6602 estimate D2E/DX2 ! ! D11 D(2,1,4,12) 64.2751 estimate D2E/DX2 ! ! D12 D(7,1,4,6) 125.22 estimate D2E/DX2 ! ! D13 D(7,1,4,12) -55.8447 estimate D2E/DX2 ! ! D14 D(8,1,4,6) 6.7897 estimate D2E/DX2 ! ! D15 D(8,1,4,12) -174.275 estimate D2E/DX2 ! ! D16 D(1,2,3,5) 114.6602 estimate D2E/DX2 ! ! D17 D(1,2,3,11) -64.2751 estimate D2E/DX2 ! ! D18 D(9,2,3,5) -125.22 estimate D2E/DX2 ! ! D19 D(9,2,3,11) 55.8447 estimate D2E/DX2 ! ! D20 D(10,2,3,5) -6.7897 estimate D2E/DX2 ! ! D21 D(10,2,3,11) 174.275 estimate D2E/DX2 ! ! D22 D(2,3,5,13) -179.0672 estimate D2E/DX2 ! ! D23 D(2,3,5,14) 1.158 estimate D2E/DX2 ! ! D24 D(11,3,5,13) -0.1732 estimate D2E/DX2 ! ! D25 D(11,3,5,14) -179.9479 estimate D2E/DX2 ! ! D26 D(1,4,6,15) 179.0672 estimate D2E/DX2 ! ! D27 D(1,4,6,16) -1.158 estimate D2E/DX2 ! ! D28 D(12,4,6,15) 0.1732 estimate D2E/DX2 ! ! D29 D(12,4,6,16) 179.9479 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.552719 3 6 0 1.405402 0.000000 2.102427 4 6 0 -1.405402 0.000000 -0.549708 5 6 0 1.940765 0.982254 2.796057 6 6 0 -1.940765 -0.982254 -1.243338 7 1 0 0.531694 0.882557 -0.341813 8 1 0 0.538700 -0.869813 -0.360516 9 1 0 -0.531694 -0.882557 1.894533 10 1 0 -0.538700 0.869813 1.913235 11 1 0 1.991054 -0.875598 1.878509 12 1 0 -1.991054 0.875598 -0.325790 13 1 0 2.952245 0.938476 3.152571 14 1 0 1.387753 1.870923 3.039652 15 1 0 -2.952245 -0.938476 -1.599851 16 1 0 -1.387753 -1.870923 -1.486933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 C 2.528903 1.509083 0.000000 4 C 1.509083 2.528903 3.864509 0.000000 5 C 3.542503 2.505450 1.316267 4.832784 0.000000 6 C 2.505450 3.542503 4.832784 1.316267 5.936521 7 H 1.085560 2.156585 2.741638 2.138800 3.441170 8 H 1.084778 2.169618 2.752060 2.138200 3.919170 9 H 2.156585 1.085560 2.138800 2.741638 3.225417 10 H 2.169618 1.084778 2.138200 2.752060 2.634343 11 H 2.873981 2.199343 1.076940 4.266008 2.072689 12 H 2.199343 2.873981 4.266008 1.076940 5.021604 13 H 4.419863 3.486547 2.091952 5.794539 1.073364 14 H 3.829582 2.763545 2.092620 4.917883 1.074660 15 H 3.486547 4.419863 5.794539 2.091952 6.852354 16 H 2.763545 3.829582 4.917883 2.092620 6.128920 6 7 8 9 10 6 C 0.000000 7 H 3.225417 0.000000 8 H 2.634343 1.752483 0.000000 9 H 3.441170 3.040997 2.496227 0.000000 10 H 3.919170 2.496227 3.058926 1.752483 0.000000 11 H 5.021604 3.186012 2.668820 2.522809 3.073649 12 H 2.072689 2.522809 3.073649 3.186012 2.668820 13 H 6.852354 4.251225 4.629998 4.127547 3.705045 14 H 6.128920 3.625468 4.449008 3.546439 2.445866 15 H 1.073364 4.127547 3.705045 4.251225 4.629998 16 H 1.074660 3.546439 2.445866 3.625468 4.449008 11 12 13 14 15 11 H 0.000000 12 H 4.876763 0.000000 13 H 2.416192 6.044762 0.000000 14 H 3.042303 4.871674 1.824786 0.000000 15 H 6.044762 2.416192 7.808422 6.946459 0.000000 16 H 4.871674 3.042303 6.946459 6.495755 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.776360 2 6 0 0.000000 0.000000 0.776360 3 6 0 1.405402 0.000000 1.326067 4 6 0 -1.405402 0.000000 -1.326067 5 6 0 1.940765 0.982254 2.019698 6 6 0 -1.940765 -0.982254 -2.019698 7 1 0 0.531694 0.882557 -1.118173 8 1 0 0.538700 -0.869813 -1.136876 9 1 0 -0.531694 -0.882557 1.118173 10 1 0 -0.538700 0.869813 1.136876 11 1 0 1.991054 -0.875598 1.102150 12 1 0 -1.991054 0.875598 -1.102150 13 1 0 2.952245 0.938476 2.376211 14 1 0 1.387753 1.870923 2.263293 15 1 0 -2.952245 -0.938476 -2.376211 16 1 0 -1.387753 -1.870923 -2.263293 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037764 1.3636360 1.3463995 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 213.0814317032 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) = -234.609574655 A.U. after 13 cycles Convg = 0.2644D-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 -- -10.18345 -10.18327 -10.18234 -10.18234 -10.17031 Alpha occ. eigenvalues -- -10.17031 -0.81013 -0.77122 -0.71179 -0.63157 Alpha occ. eigenvalues -- -0.55833 -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 0.19167 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20896 0.24107 0.29669 0.31565 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48661 0.50993 0.53035 Alpha virt. eigenvalues -- 0.53211 0.54912 0.58120 0.60412 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70101 Alpha virt. eigenvalues -- 0.75200 0.76891 0.79559 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 1.00191 1.11365 Alpha virt. eigenvalues -- 1.18442 1.19749 1.31214 1.32473 1.34791 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49149 1.60044 1.61907 Alpha virt. eigenvalues -- 1.68256 1.71872 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95283 2.00597 2.00696 2.02941 Alpha virt. eigenvalues -- 2.10822 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64055 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94839 4.11910 4.14373 4.19006 4.33363 Alpha virt. eigenvalues -- 4.40020 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051584 0.355170 -0.043104 0.389188 -0.002430 -0.032574 2 C 0.355170 5.051584 0.389188 -0.043104 -0.032574 -0.002430 3 C -0.043104 0.389188 4.758414 0.004241 0.696044 -0.000024 4 C 0.389188 -0.043104 0.004241 4.758414 -0.000024 0.696044 5 C -0.002430 -0.032574 0.696044 -0.000024 4.993783 -0.000002 6 C -0.032574 -0.002430 -0.000024 0.696044 -0.000002 4.993783 7 H 0.364661 -0.043125 0.000360 -0.031337 0.002029 0.001489 8 H 0.369319 -0.038316 -0.002161 -0.037324 0.000078 -0.007221 9 H -0.043125 0.364661 -0.031337 0.000360 0.001489 0.002029 10 H -0.038316 0.369319 -0.037324 -0.002161 -0.007221 0.000078 11 H -0.001890 -0.057370 0.368929 0.000007 -0.049092 0.000001 12 H -0.057370 -0.001890 0.000007 0.368929 0.000001 -0.049092 13 H -0.000112 0.005338 -0.024953 0.000002 0.366709 0.000000 14 H 0.000233 -0.013608 -0.035488 -0.000013 0.370519 0.000000 15 H 0.005338 -0.000112 0.000002 -0.024953 0.000000 0.366709 16 H -0.013608 0.000233 -0.000013 -0.035488 0.000000 0.370519 7 8 9 10 11 12 1 C 0.364661 0.369319 -0.043125 -0.038316 -0.001890 -0.057370 2 C -0.043125 -0.038316 0.364661 0.369319 -0.057370 -0.001890 3 C 0.000360 -0.002161 -0.031337 -0.037324 0.368929 0.000007 4 C -0.031337 -0.037324 0.000360 -0.002161 0.000007 0.368929 5 C 0.002029 0.000078 0.001489 -0.007221 -0.049092 0.000001 6 C 0.001489 -0.007221 0.002029 0.000078 0.000001 -0.049092 7 H 0.592152 -0.035795 0.006384 -0.004714 -0.000183 -0.002372 8 H -0.035795 0.594866 -0.004714 0.005538 0.003950 0.005546 9 H 0.006384 -0.004714 0.592152 -0.035795 -0.002372 -0.000183 10 H -0.004714 0.005538 -0.035795 0.594866 0.005546 0.003950 11 H -0.000183 0.003950 -0.002372 0.005546 0.610561 0.000006 12 H -0.002372 0.005546 -0.000183 0.003950 0.000006 0.610561 13 H -0.000066 0.000005 -0.000224 0.000047 -0.008981 0.000000 14 H 0.000100 0.000025 0.000174 0.007239 0.006649 0.000000 15 H -0.000224 0.000047 -0.000066 0.000005 0.000000 -0.008981 16 H 0.000174 0.007239 0.000100 0.000025 0.000000 0.006649 13 14 15 16 1 C -0.000112 0.000233 0.005338 -0.013608 2 C 0.005338 -0.013608 -0.000112 0.000233 3 C -0.024953 -0.035488 0.000002 -0.000013 4 C 0.000002 -0.000013 -0.024953 -0.035488 5 C 0.366709 0.370519 0.000000 0.000000 6 C 0.000000 0.000000 0.366709 0.370519 7 H -0.000066 0.000100 -0.000224 0.000174 8 H 0.000005 0.000025 0.000047 0.007239 9 H -0.000224 0.000174 -0.000066 0.000100 10 H 0.000047 0.007239 0.000005 0.000025 11 H -0.008981 0.006649 0.000000 0.000000 12 H 0.000000 0.000000 -0.008981 0.006649 13 H 0.570523 -0.045735 0.000000 0.000000 14 H -0.045735 0.575916 0.000000 0.000000 15 H 0.000000 0.000000 0.570523 -0.045735 16 H 0.000000 0.000000 -0.045735 0.575916 Mulliken atomic charges: 1 1 C -0.302963 2 C -0.302963 3 C -0.042783 4 C -0.042783 5 C -0.339308 6 C -0.339308 7 H 0.150465 8 H 0.138915 9 H 0.150465 10 H 0.138915 11 H 0.124239 12 H 0.124239 13 H 0.137447 14 H 0.133987 15 H 0.137447 16 H 0.133987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013583 2 C -0.013583 3 C 0.081457 4 C 0.081457 5 C -0.067874 6 C -0.067874 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3202 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= -37.3773 YY= -36.5785 ZZ= -40.4358 XY= -1.1679 XZ= 0.3879 YZ= 1.2170 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7532 YY= 1.5520 ZZ= -2.3053 XY= -1.1679 XZ= 0.3879 YZ= 1.2170 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= -501.5709 YYYY= -153.5285 ZZZZ= -605.4740 XXXY= -78.8068 XXXZ= -201.9726 YYYX= -76.9624 YYYZ= -80.0853 ZZZX= -234.1218 ZZZY= -76.9255 XXYY= -114.6646 XXZZ= -169.3628 YYZZ= -111.3185 XXYZ= -24.1845 YYXZ= -72.8318 ZZXY= -17.1351 N-N= 2.130814317032D+02 E-N=-9.683622406908D+02 KE= 2.324998194433D+02 Symmetry AG KE= 1.178141691387D+02 Symmetry AU KE= 1.146856503046D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013440607 -0.000331429 0.007645760 2 6 0.013440607 0.000331429 -0.007645760 3 6 -0.017331949 -0.006894217 -0.008203238 4 6 0.017331949 0.006894217 0.008203238 5 6 0.005853577 0.007805780 0.006243960 6 6 -0.005853577 -0.007805780 -0.006243960 7 1 0.004798147 0.006442767 -0.002829625 8 1 0.004323064 -0.006167635 -0.003404762 9 1 -0.004798147 -0.006442767 0.002829625 10 1 -0.004323064 0.006167635 0.003404762 11 1 0.005880438 -0.008123334 -0.002151108 12 1 -0.005880438 0.008123334 0.002151108 13 1 0.009469380 -0.000181425 0.003392575 14 1 -0.005193085 0.008239210 0.002275722 15 1 -0.009469380 0.000181425 -0.003392575 16 1 0.005193085 -0.008239210 -0.002275722 ------------------------------------------------------------------- Cartesian Forces: Max 0.017331949 RMS 0.007176108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022231665 RMS 0.005311360 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=-4.23880502D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02367636 RMS(Int)= 0.00008697 Iteration 2 RMS(Cart)= 0.00008949 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93421 0.00017 0.00000 0.00059 0.00059 2.93481 R2 2.85175 -0.00067 0.00000 -0.00210 -0.00210 2.84965 R3 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R4 2.04993 0.00823 0.00000 0.02295 0.02295 2.07288 R5 2.85175 -0.00067 0.00000 -0.00210 -0.00210 2.84965 R6 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R7 2.04993 0.00823 0.00000 0.02295 0.02295 2.07288 R8 2.48738 0.02223 0.00000 0.03512 0.03512 2.52251 R9 2.03512 0.01025 0.00000 0.02786 0.02786 2.06298 R10 2.48738 0.02223 0.00000 0.03512 0.03512 2.52251 R11 2.03512 0.01025 0.00000 0.02786 0.02786 2.06298 R12 2.02836 0.01006 0.00000 0.02701 0.02701 2.05537 R13 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R14 2.02836 0.01006 0.00000 0.02701 0.02701 2.05537 R15 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 A1 1.94364 0.00300 0.00000 0.01610 0.01606 1.95970 A2 1.89112 -0.00105 0.00000 -0.00476 -0.00478 1.88634 A3 1.90958 -0.00023 0.00000 0.00237 0.00235 1.91193 A4 1.91924 -0.00055 0.00000 -0.00063 -0.00064 1.91860 A5 1.91922 -0.00120 0.00000 -0.00441 -0.00448 1.91474 A6 1.87970 -0.00007 0.00000 -0.00950 -0.00951 1.87019 A7 1.94364 0.00300 0.00000 0.01610 0.01606 1.95970 A8 1.89112 -0.00105 0.00000 -0.00476 -0.00478 1.88634 A9 1.90958 -0.00023 0.00000 0.00237 0.00235 1.91193 A10 1.91924 -0.00055 0.00000 -0.00063 -0.00064 1.91860 A11 1.91922 -0.00120 0.00000 -0.00441 -0.00448 1.91474 A12 1.87970 -0.00007 0.00000 -0.00950 -0.00951 1.87019 A13 2.17820 0.00161 0.00000 0.00718 0.00718 2.18539 A14 2.01608 -0.00050 0.00000 -0.00171 -0.00171 2.01437 A15 2.08876 -0.00112 0.00000 -0.00549 -0.00549 2.08326 A16 2.17820 0.00161 0.00000 0.00718 0.00718 2.18539 A17 2.01608 -0.00050 0.00000 -0.00171 -0.00171 2.01437 A18 2.08876 -0.00112 0.00000 -0.00549 -0.00549 2.08326 A19 2.12689 0.00034 0.00000 0.00206 0.00206 2.12895 A20 2.12615 -0.00021 0.00000 -0.00130 -0.00130 2.12484 A21 2.03014 -0.00012 0.00000 -0.00075 -0.00075 2.02939 A22 2.12689 0.00034 0.00000 0.00206 0.00206 2.12895 A23 2.12615 -0.00021 0.00000 -0.00130 -0.00130 2.12484 A24 2.03014 -0.00012 0.00000 -0.00075 -0.00075 2.02939 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02858 -0.00050 0.00000 -0.00612 -0.00609 1.02249 D3 -1.01629 0.00031 0.00000 0.00662 0.00666 -1.00962 D4 -1.02858 0.00050 0.00000 0.00612 0.00609 -1.02249 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.09673 0.00080 0.00000 0.01274 0.01276 1.10948 D7 1.01629 -0.00031 0.00000 -0.00662 -0.00666 1.00962 D8 -1.09673 -0.00080 0.00000 -0.01274 -0.01276 -1.10948 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.00120 -0.00031 0.00000 -0.01258 -0.01256 -2.01376 D11 1.12181 -0.00034 0.00000 -0.01388 -0.01387 1.10794 D12 2.18550 -0.00058 0.00000 -0.01660 -0.01661 2.16890 D13 -0.97467 -0.00060 0.00000 -0.01791 -0.01791 -0.99258 D14 0.11850 0.00058 0.00000 -0.00188 -0.00189 0.11661 D15 -3.04167 0.00055 0.00000 -0.00319 -0.00320 -3.04487 D16 2.00120 0.00031 0.00000 0.01258 0.01256 2.01376 D17 -1.12181 0.00034 0.00000 0.01388 0.01387 -1.10794 D18 -2.18550 0.00058 0.00000 0.01660 0.01661 -2.16890 D19 0.97467 0.00060 0.00000 0.01791 0.01791 0.99258 D20 -0.11850 -0.00058 0.00000 0.00188 0.00189 -0.11661 D21 3.04167 -0.00055 0.00000 0.00319 0.00320 3.04487 D22 -3.12531 0.00005 0.00000 0.00165 0.00165 -3.12366 D23 0.02021 0.00004 0.00000 0.00154 0.00154 0.02175 D24 -0.00302 0.00002 0.00000 0.00034 0.00034 -0.00268 D25 -3.14068 0.00002 0.00000 0.00023 0.00023 -3.14045 D26 3.12531 -0.00005 0.00000 -0.00165 -0.00165 3.12366 D27 -0.02021 -0.00004 0.00000 -0.00154 -0.00154 -0.02175 D28 0.00302 -0.00002 0.00000 -0.00034 -0.00034 0.00268 D29 3.14068 -0.00002 0.00000 -0.00023 -0.00023 3.14045 Item Value Threshold Converged? Maximum Force 0.022232 0.000450 NO RMS Force 0.005311 0.000300 NO Maximum Displacement 0.062516 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-2.146045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009307 -0.005102 -0.000085 2 6 0 0.009307 0.005102 1.552804 3 6 0 1.411417 0.004816 2.107841 4 6 0 -1.411417 -0.004816 -0.555122 5 6 0 1.957820 0.993330 2.819261 6 6 0 -1.957820 -0.993330 -1.266542 7 1 0 0.533204 0.881924 -0.353229 8 1 0 0.533905 -0.884258 -0.367834 9 1 0 -0.533204 -0.881924 1.905948 10 1 0 -0.533905 0.884258 1.920553 11 1 0 2.006597 -0.880698 1.876766 12 1 0 -2.006597 0.880698 -0.324047 13 1 0 2.982429 0.944562 3.180919 14 1 0 1.399459 1.893200 3.072735 15 1 0 -2.982429 -0.944562 -1.628200 16 1 0 -1.399459 -1.893200 -1.520016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553034 0.000000 3 C 2.542028 1.507971 0.000000 4 C 1.507971 2.542028 3.880702 0.000000 5 C 3.579828 2.525314 1.334854 4.871808 0.000000 6 C 2.525314 3.579828 4.871808 1.334854 5.997736 7 H 1.098110 2.162463 2.756345 2.146769 3.479459 8 H 1.096920 2.180600 2.772985 2.143076 3.963640 9 H 2.162463 1.098110 2.146769 2.756345 3.248988 10 H 2.180600 1.096920 2.143076 2.772985 2.651088 11 H 2.890174 2.208791 1.091682 4.285331 2.098251 12 H 2.208791 2.890174 4.285331 1.091682 5.060600 13 H 4.468907 3.517499 2.121956 5.845100 1.087657 14 H 3.876905 2.794213 2.120651 4.966370 1.088936 15 H 3.517499 4.468907 5.845100 2.121956 6.923972 16 H 2.794213 3.876905 4.966370 2.120651 6.199412 6 7 8 9 10 6 C 0.000000 7 H 3.248988 0.000000 8 H 2.651088 1.766243 0.000000 9 H 3.479459 3.058147 2.511735 0.000000 10 H 3.963640 2.511735 3.082951 1.766243 0.000000 11 H 5.060600 3.201656 2.684597 2.539968 3.093726 12 H 2.098251 2.539968 3.093726 3.201656 2.684597 13 H 6.923972 4.300329 4.683321 4.161884 3.735875 14 H 6.199412 3.675636 4.505660 3.577415 2.466452 15 H 1.087657 4.161884 3.735875 4.300329 4.683321 16 H 1.088936 3.577415 2.466452 3.675636 4.505660 11 12 13 14 15 11 H 0.000000 12 H 4.904265 0.000000 13 H 2.446352 6.097478 0.000000 14 H 3.081148 4.915740 1.848624 0.000000 15 H 6.097478 2.446352 7.891511 7.025142 0.000000 16 H 4.915740 3.081148 7.025142 6.577548 1.848624 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009307 -0.005102 -0.776444 2 6 0 0.009307 0.005102 0.776444 3 6 0 1.411417 0.004816 1.331481 4 6 0 -1.411417 -0.004816 -1.331481 5 6 0 1.957820 0.993330 2.042901 6 6 0 -1.957820 -0.993330 -2.042901 7 1 0 0.533204 0.881924 -1.129588 8 1 0 0.533905 -0.884258 -1.144194 9 1 0 -0.533204 -0.881924 1.129588 10 1 0 -0.533905 0.884258 1.144194 11 1 0 2.006597 -0.880698 1.100406 12 1 0 -2.006597 0.880698 -1.100406 13 1 0 2.982429 0.944562 2.404559 14 1 0 1.399459 1.893200 2.296375 15 1 0 -2.982429 -0.944562 -2.404559 16 1 0 -1.399459 -1.893200 -2.296375 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8696714 1.3406504 1.3225160 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 211.4149473476 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) = -234.611628064 A.U. after 11 cycles Convg = 0.3379D-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 -0.003177793 -0.000382185 0.001637594 2 6 0.003177793 0.000382185 -0.001637594 3 6 -0.001776171 0.001063098 -0.000036968 4 6 0.001776171 -0.001063098 0.000036968 5 6 0.000012850 -0.001072179 -0.000415868 6 6 -0.000012850 0.001072179 0.000415868 7 1 0.000498846 0.000158398 -0.000602841 8 1 0.000556201 -0.000118132 -0.000204582 9 1 -0.000498846 -0.000158398 0.000602841 10 1 -0.000556201 0.000118132 0.000204582 11 1 0.000660461 0.000364891 0.000201241 12 1 -0.000660461 -0.000364891 -0.000201241 13 1 -0.000494561 -0.000307109 -0.000172496 14 1 -0.000093815 -0.000331146 -0.000277982 15 1 0.000494561 0.000307109 0.000172496 16 1 0.000093815 0.000331146 0.000277982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003177793 RMS 0.000928976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001966993 RMS 0.000579381 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= 9.57D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01711 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04087 Eigenvalues --- 0.04088 0.05358 0.05416 0.09243 0.09253 Eigenvalues --- 0.12787 0.12805 0.15911 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21822 0.21955 Eigenvalues --- 0.22001 0.22004 0.27334 0.30825 0.31443 Eigenvalues --- 0.34873 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36368 0.36647 0.36698 0.36808 0.37732 Eigenvalues --- 0.62871 0.670911000.000001000.000001000.00000 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=-1.00052136D-04. Quartic linear search produced a step of -0.01701. Iteration 1 RMS(Cart)= 0.00916603 RMS(Int)= 0.00003594 Iteration 2 RMS(Cart)= 0.00004960 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93481 -0.00151 -0.00001 -0.00540 -0.00541 2.92940 R2 2.84965 -0.00184 0.00004 -0.00582 -0.00578 2.84387 R3 2.07513 0.00057 -0.00040 0.00247 0.00207 2.07719 R4 2.07288 0.00044 -0.00039 0.00208 0.00169 2.07457 R5 2.84965 -0.00184 0.00004 -0.00582 -0.00578 2.84387 R6 2.07513 0.00057 -0.00040 0.00247 0.00207 2.07719 R7 2.07288 0.00044 -0.00039 0.00208 0.00169 2.07457 R8 2.52251 -0.00197 -0.00060 -0.00175 -0.00235 2.52016 R9 2.06298 0.00002 -0.00047 0.00110 0.00063 2.06361 R10 2.52251 -0.00197 -0.00060 -0.00175 -0.00235 2.52016 R11 2.06298 0.00002 -0.00047 0.00110 0.00063 2.06361 R12 2.05537 -0.00051 -0.00046 -0.00035 -0.00081 2.05457 R13 2.05779 -0.00029 -0.00046 0.00023 -0.00022 2.05757 R14 2.05537 -0.00051 -0.00046 -0.00035 -0.00081 2.05457 R15 2.05779 -0.00029 -0.00046 0.00023 -0.00022 2.05757 A1 1.95970 0.00039 -0.00027 0.00350 0.00322 1.96293 A2 1.88634 0.00011 0.00008 0.00105 0.00113 1.88747 A3 1.91193 -0.00011 -0.00004 0.00024 0.00020 1.91213 A4 1.91860 -0.00022 0.00001 -0.00119 -0.00118 1.91743 A5 1.91474 0.00003 0.00008 0.00131 0.00139 1.91613 A6 1.87019 -0.00023 0.00016 -0.00536 -0.00519 1.86500 A7 1.95970 0.00039 -0.00027 0.00350 0.00322 1.96293 A8 1.88634 0.00011 0.00008 0.00105 0.00113 1.88747 A9 1.91193 -0.00011 -0.00004 0.00024 0.00020 1.91213 A10 1.91860 -0.00022 0.00001 -0.00119 -0.00118 1.91743 A11 1.91474 0.00003 0.00008 0.00131 0.00139 1.91613 A12 1.87019 -0.00023 0.00016 -0.00536 -0.00519 1.86500 A13 2.18539 0.00002 -0.00012 0.00037 0.00025 2.18564 A14 2.01437 0.00076 0.00003 0.00466 0.00469 2.01906 A15 2.08326 -0.00078 0.00009 -0.00498 -0.00489 2.07838 A16 2.18539 0.00002 -0.00012 0.00037 0.00025 2.18564 A17 2.01437 0.00076 0.00003 0.00466 0.00469 2.01906 A18 2.08326 -0.00078 0.00009 -0.00498 -0.00489 2.07838 A19 2.12895 -0.00018 -0.00003 -0.00106 -0.00109 2.12785 A20 2.12484 -0.00025 0.00002 -0.00156 -0.00154 2.12331 A21 2.02939 0.00043 0.00001 0.00261 0.00262 2.03201 A22 2.12895 -0.00018 -0.00003 -0.00106 -0.00109 2.12785 A23 2.12484 -0.00025 0.00002 -0.00156 -0.00154 2.12331 A24 2.02939 0.00043 0.00001 0.00261 0.00262 2.03201 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02249 -0.00005 0.00010 -0.00145 -0.00134 1.02114 D3 -1.00962 0.00023 -0.00011 0.00421 0.00410 -1.00552 D4 -1.02249 0.00005 -0.00010 0.00145 0.00134 -1.02114 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.10948 0.00027 -0.00022 0.00566 0.00544 1.11493 D7 1.00962 -0.00023 0.00011 -0.00421 -0.00410 1.00552 D8 -1.10948 -0.00027 0.00022 -0.00566 -0.00544 -1.11493 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.01376 -0.00010 0.00021 -0.01832 -0.01811 -2.03188 D11 1.10794 -0.00005 0.00024 -0.01505 -0.01481 1.09314 D12 2.16890 -0.00035 0.00028 -0.02115 -0.02087 2.14803 D13 -0.99258 -0.00030 0.00030 -0.01787 -0.01756 -1.01015 D14 0.11661 0.00005 0.00003 -0.01471 -0.01468 0.10193 D15 -3.04487 0.00010 0.00005 -0.01143 -0.01137 -3.05624 D16 2.01376 0.00010 -0.00021 0.01832 0.01811 2.03188 D17 -1.10794 0.00005 -0.00024 0.01505 0.01481 -1.09314 D18 -2.16890 0.00035 -0.00028 0.02115 0.02087 -2.14803 D19 0.99258 0.00030 -0.00030 0.01787 0.01756 1.01015 D20 -0.11661 -0.00005 -0.00003 0.01471 0.01468 -0.10193 D21 3.04487 -0.00010 -0.00005 0.01143 0.01137 3.05624 D22 -3.12366 -0.00017 -0.00003 -0.00579 -0.00581 -3.12947 D23 0.02175 -0.00009 -0.00003 -0.00333 -0.00335 0.01839 D24 -0.00268 -0.00010 -0.00001 -0.00229 -0.00230 -0.00498 D25 -3.14045 -0.00002 0.00000 0.00017 0.00016 -3.14030 D26 3.12366 0.00017 0.00003 0.00579 0.00581 3.12947 D27 -0.02175 0.00009 0.00003 0.00333 0.00335 -0.01839 D28 0.00268 0.00010 0.00001 0.00229 0.00230 0.00498 D29 3.14045 0.00002 0.00000 -0.00017 -0.00016 3.14030 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.020539 0.001800 NO RMS Displacement 0.009166 0.001200 NO Predicted change in Energy=-5.152434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012933 -0.010975 0.001459 2 6 0 0.012933 0.010975 1.551260 3 6 0 1.412992 0.009678 2.103163 4 6 0 -1.412992 -0.009678 -0.550444 5 6 0 1.957330 0.992115 2.822217 6 6 0 -1.957330 -0.992115 -1.269498 7 1 0 0.532766 0.871055 -0.362526 8 1 0 0.529241 -0.893393 -0.362665 9 1 0 -0.532766 -0.871055 1.915246 10 1 0 -0.529241 0.893393 1.915384 11 1 0 2.013454 -0.871692 1.868366 12 1 0 -2.013454 0.871692 -0.315647 13 1 0 2.980642 0.939367 3.185699 14 1 0 1.396647 1.888759 3.081423 15 1 0 -2.980642 -0.939367 -1.632979 16 1 0 -1.396647 -1.888759 -1.528704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550173 0.000000 3 C 2.539852 1.504913 0.000000 4 C 1.504913 2.539852 3.876620 0.000000 5 C 3.583964 2.521635 1.333613 4.872114 0.000000 6 C 2.521635 3.583964 4.872114 1.333613 6.000321 7 H 1.099204 2.161607 2.756155 2.144056 3.490935 8 H 1.097816 2.178891 2.770715 2.142074 3.967121 9 H 2.161607 1.099204 2.144056 2.756155 3.239533 10 H 2.178891 1.097816 2.142074 2.770715 2.648608 11 H 2.886593 2.209466 1.092015 4.281850 2.094458 12 H 2.209466 2.886593 4.281850 1.092015 5.062392 13 H 4.472586 3.512919 2.119843 5.844952 1.087230 14 H 3.883566 2.789648 2.118538 4.968761 1.088817 15 H 3.512919 4.472586 5.844952 2.119843 6.925530 16 H 2.789648 3.883566 4.968761 2.118538 6.203153 6 7 8 9 10 6 C 0.000000 7 H 3.239533 0.000000 8 H 2.648608 1.764452 0.000000 9 H 3.490935 3.059175 2.513411 0.000000 10 H 3.967121 2.513411 3.082612 1.764452 0.000000 11 H 5.062392 3.194759 2.679713 2.546651 3.095647 12 H 2.094458 2.546651 3.095647 3.194759 2.679713 13 H 6.925530 4.311226 4.686071 4.151592 3.732974 14 H 6.203153 3.693616 4.511597 3.563591 2.461594 15 H 1.087230 4.151592 3.732974 4.311226 4.686071 16 H 1.088817 3.563591 2.461594 3.693616 4.511597 11 12 13 14 15 11 H 0.000000 12 H 4.901559 0.000000 13 H 2.439416 6.099590 0.000000 14 H 3.077669 4.919685 1.849665 0.000000 15 H 6.099590 2.439416 7.892161 7.027414 0.000000 16 H 4.919685 3.077669 7.027414 6.582204 1.849665 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012933 -0.010975 -0.774901 2 6 0 0.012933 0.010975 0.774901 3 6 0 1.412992 0.009678 1.326803 4 6 0 -1.412992 -0.009678 -1.326803 5 6 0 1.957330 0.992115 2.045857 6 6 0 -1.957330 -0.992115 -2.045857 7 1 0 0.532766 0.871055 -1.138886 8 1 0 0.529241 -0.893393 -1.139025 9 1 0 -0.532766 -0.871055 1.138886 10 1 0 -0.529241 0.893393 1.139025 11 1 0 2.013454 -0.871692 1.092007 12 1 0 -2.013454 0.871692 -1.092007 13 1 0 2.980642 0.939367 2.409339 14 1 0 1.396647 1.888759 2.305064 15 1 0 -2.980642 -0.939367 -2.409339 16 1 0 -1.396647 -1.888759 -2.305064 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0162463 1.3406473 1.3217352 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 211.5597457656 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) = -234.611696552 A.U. after 9 cycles Convg = 0.6778D-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 -0.000868282 -0.000068603 0.000680930 2 6 0.000868282 0.000068603 -0.000680930 3 6 -0.000440720 0.000083514 -0.000018160 4 6 0.000440720 -0.000083514 0.000018160 5 6 0.000151464 -0.000047262 0.000256633 6 6 -0.000151464 0.000047262 -0.000256633 7 1 0.000159157 -0.000058929 -0.000204287 8 1 0.000052972 0.000074014 -0.000046407 9 1 -0.000159157 0.000058929 0.000204287 10 1 -0.000052972 -0.000074014 0.000046407 11 1 0.000105233 0.000242599 -0.000023800 12 1 -0.000105233 -0.000242599 0.000023800 13 1 -0.000233938 -0.000061912 -0.000088861 14 1 0.000085035 -0.000146960 -0.000123662 15 1 0.000233938 0.000061912 0.000088861 16 1 -0.000085035 0.000146960 0.000123662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868282 RMS 0.000272099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000408593 RMS 0.000142026 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= 1.33D+00 RLast= 6.16D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00464 0.00646 0.01700 0.01704 Eigenvalues --- 0.03143 0.03196 0.03196 0.03215 0.04057 Eigenvalues --- 0.04059 0.05002 0.05404 0.09184 0.09293 Eigenvalues --- 0.12814 0.12884 0.15594 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.21243 0.21948 Eigenvalues --- 0.22000 0.22033 0.27174 0.31443 0.31819 Eigenvalues --- 0.35068 0.35331 0.35423 0.35488 0.36367 Eigenvalues --- 0.36436 0.36647 0.36714 0.36808 0.37367 Eigenvalues --- 0.62871 0.681271000.000001000.000001000.00000 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=-1.59529419D-05. Quartic linear search produced a step of 0.51770. Iteration 1 RMS(Cart)= 0.01172972 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92940 -0.00041 -0.00280 -0.00028 -0.00308 2.92632 R2 2.84387 -0.00031 -0.00299 0.00058 -0.00241 2.84146 R3 2.07719 0.00010 0.00107 -0.00005 0.00102 2.07822 R4 2.07457 -0.00002 0.00088 -0.00042 0.00046 2.07503 R5 2.84387 -0.00031 -0.00299 0.00058 -0.00241 2.84146 R6 2.07719 0.00010 0.00107 -0.00005 0.00102 2.07822 R7 2.07457 -0.00002 0.00088 -0.00042 0.00046 2.07503 R8 2.52016 -0.00017 -0.00121 0.00088 -0.00033 2.51983 R9 2.06361 -0.00013 0.00033 -0.00046 -0.00013 2.06348 R10 2.52016 -0.00017 -0.00121 0.00088 -0.00033 2.51983 R11 2.06361 -0.00013 0.00033 -0.00046 -0.00013 2.06348 R12 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R13 2.05757 -0.00019 -0.00012 -0.00041 -0.00052 2.05704 R14 2.05457 -0.00025 -0.00042 -0.00041 -0.00082 2.05374 R15 2.05757 -0.00019 -0.00012 -0.00041 -0.00052 2.05704 A1 1.96293 0.00033 0.00167 0.00204 0.00370 1.96662 A2 1.88747 -0.00004 0.00059 -0.00014 0.00045 1.88792 A3 1.91213 -0.00003 0.00010 0.00041 0.00051 1.91264 A4 1.91743 -0.00010 -0.00061 -0.00006 -0.00068 1.91675 A5 1.91613 -0.00011 0.00072 -0.00110 -0.00039 1.91574 A6 1.86500 -0.00006 -0.00269 -0.00131 -0.00400 1.86100 A7 1.96293 0.00033 0.00167 0.00204 0.00370 1.96662 A8 1.88747 -0.00004 0.00059 -0.00014 0.00045 1.88792 A9 1.91213 -0.00003 0.00010 0.00041 0.00051 1.91264 A10 1.91743 -0.00010 -0.00061 -0.00006 -0.00068 1.91675 A11 1.91613 -0.00011 0.00072 -0.00110 -0.00039 1.91574 A12 1.86500 -0.00006 -0.00269 -0.00131 -0.00400 1.86100 A13 2.18564 0.00016 0.00013 0.00111 0.00124 2.18687 A14 2.01906 0.00009 0.00243 -0.00071 0.00172 2.02077 A15 2.07838 -0.00025 -0.00253 -0.00040 -0.00293 2.07545 A16 2.18564 0.00016 0.00013 0.00111 0.00124 2.18687 A17 2.01906 0.00009 0.00243 -0.00071 0.00172 2.02077 A18 2.07838 -0.00025 -0.00253 -0.00040 -0.00293 2.07545 A19 2.12785 -0.00007 -0.00057 -0.00020 -0.00077 2.12708 A20 2.12331 -0.00001 -0.00080 0.00043 -0.00037 2.12294 A21 2.03201 0.00008 0.00136 -0.00022 0.00114 2.03315 A22 2.12785 -0.00007 -0.00057 -0.00020 -0.00077 2.12708 A23 2.12331 -0.00001 -0.00080 0.00043 -0.00037 2.12294 A24 2.03201 0.00008 0.00136 -0.00022 0.00114 2.03315 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.02114 -0.00006 -0.00070 -0.00113 -0.00182 1.01932 D3 -1.00552 0.00006 0.00212 0.00028 0.00241 -1.00311 D4 -1.02114 0.00006 0.00070 0.00113 0.00182 -1.01932 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11493 0.00011 0.00282 0.00141 0.00423 1.11916 D7 1.00552 -0.00006 -0.00212 -0.00028 -0.00241 1.00311 D8 -1.11493 -0.00011 -0.00282 -0.00141 -0.00423 -1.11916 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.03188 -0.00009 -0.00938 -0.01270 -0.02208 -2.05396 D11 1.09314 -0.00007 -0.00767 -0.01240 -0.02006 1.07307 D12 2.14803 -0.00019 -0.01080 -0.01384 -0.02464 2.12338 D13 -1.01015 -0.00017 -0.00909 -0.01353 -0.02262 -1.03277 D14 0.10193 0.00002 -0.00760 -0.01156 -0.01916 0.08277 D15 -3.05624 0.00003 -0.00589 -0.01126 -0.01714 -3.07338 D16 2.03188 0.00009 0.00938 0.01270 0.02208 2.05396 D17 -1.09314 0.00007 0.00767 0.01240 0.02006 -1.07307 D18 -2.14803 0.00019 0.01080 0.01384 0.02464 -2.12338 D19 1.01015 0.00017 0.00909 0.01353 0.02262 1.03277 D20 -0.10193 -0.00002 0.00760 0.01156 0.01916 -0.08277 D21 3.05624 -0.00003 0.00589 0.01126 0.01714 3.07338 D22 -3.12947 -0.00004 -0.00301 -0.00006 -0.00307 -3.13254 D23 0.01839 -0.00007 -0.00174 -0.00232 -0.00405 0.01435 D24 -0.00498 -0.00002 -0.00119 0.00025 -0.00095 -0.00593 D25 -3.14030 -0.00005 0.00008 -0.00201 -0.00193 3.14096 D26 3.12947 0.00004 0.00301 0.00006 0.00307 3.13254 D27 -0.01839 0.00007 0.00174 0.00232 0.00405 -0.01435 D28 0.00498 0.00002 0.00119 -0.00025 0.00095 0.00593 D29 3.14030 0.00005 -0.00008 0.00201 0.00193 -3.14096 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.028793 0.001800 NO RMS Displacement 0.011722 0.001200 NO Predicted change in Energy=-1.721891D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016678 -0.018137 0.002480 2 6 0 0.016678 0.018137 1.550239 3 6 0 1.416137 0.016238 2.100179 4 6 0 -1.416137 -0.016238 -0.547460 5 6 0 1.958690 0.991753 2.829604 6 6 0 -1.958690 -0.991753 -1.276885 7 1 0 0.532734 0.857420 -0.372997 8 1 0 0.522182 -0.904932 -0.356628 9 1 0 -0.532734 -0.857420 1.925716 10 1 0 -0.522182 0.904932 1.909347 11 1 0 2.020580 -0.860189 1.857556 12 1 0 -2.020580 0.860189 -0.304837 13 1 0 2.981510 0.935818 3.192689 14 1 0 1.396816 1.885005 3.096660 15 1 0 -2.981510 -0.935818 -1.639970 16 1 0 -1.396816 -1.885005 -1.543941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548544 0.000000 3 C 2.540567 1.503636 0.000000 4 C 1.503636 2.540567 3.877217 0.000000 5 C 3.593687 2.521133 1.333437 4.879555 0.000000 6 C 2.521133 3.593687 4.879555 1.333437 6.011938 7 H 1.099744 2.160913 2.757641 2.142852 3.508282 8 H 1.098058 2.178011 2.771932 2.140858 3.976561 9 H 2.160913 1.099744 2.142852 2.757641 3.231663 10 H 2.178011 1.098058 2.140858 2.771932 2.647477 11 H 2.881107 2.209418 1.091945 4.278712 2.092462 12 H 2.209418 2.881107 4.278712 1.091945 5.067210 13 H 4.480692 3.511412 2.118868 5.851019 1.086794 14 H 3.897931 2.789515 2.117932 4.980666 1.088540 15 H 3.511412 4.480692 5.851019 2.118868 6.935286 16 H 2.789515 3.897931 4.980666 2.117932 6.217962 6 7 8 9 10 6 C 0.000000 7 H 3.231663 0.000000 8 H 2.647477 1.762460 0.000000 9 H 3.508282 3.059409 2.514796 0.000000 10 H 3.976561 2.514796 3.082360 1.762460 0.000000 11 H 5.067210 3.184216 2.673912 2.554225 3.095799 12 H 2.092462 2.554225 3.095799 3.184216 2.673912 13 H 6.935286 4.326288 4.694072 4.143771 3.731458 14 H 6.217962 3.720361 4.524812 3.551784 2.460246 15 H 1.086794 4.143771 3.731458 4.326288 4.694072 16 H 1.088540 3.551784 2.460246 3.720361 4.524812 11 12 13 14 15 11 H 0.000000 12 H 4.895572 0.000000 13 H 2.435490 6.104041 0.000000 14 H 3.075801 4.929404 1.849711 0.000000 15 H 6.104041 2.435490 7.900331 7.040060 0.000000 16 H 4.929404 3.075801 7.040060 6.599434 1.849711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016678 -0.018137 -0.773880 2 6 0 0.016678 0.018137 0.773880 3 6 0 1.416137 0.016238 1.323819 4 6 0 -1.416137 -0.016238 -1.323819 5 6 0 1.958690 0.991753 2.053244 6 6 0 -1.958690 -0.991753 -2.053244 7 1 0 0.532734 0.857420 -1.149356 8 1 0 0.522182 -0.904932 -1.132987 9 1 0 -0.532734 -0.857420 1.149356 10 1 0 -0.522182 0.904932 1.132987 11 1 0 2.020580 -0.860189 1.081196 12 1 0 -2.020580 0.860189 -1.081196 13 1 0 2.981510 0.935818 2.416330 14 1 0 1.396816 1.885005 2.320301 15 1 0 -2.981510 -0.935818 -2.416330 16 1 0 -1.396816 -1.885005 -2.320301 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1854579 1.3370592 1.3172994 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 211.5380444850 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) = -234.611716616 A.U. after 9 cycles Convg = 0.7709D-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 0.000474328 0.000028311 0.000014119 2 6 -0.000474328 -0.000028311 -0.000014119 3 6 0.000346988 -0.000078729 -0.000013822 4 6 -0.000346988 0.000078729 0.000013822 5 6 -0.000096787 0.000096100 0.000094054 6 6 0.000096787 -0.000096100 -0.000094054 7 1 -0.000073689 -0.000037354 -0.000014311 8 1 -0.000089342 0.000013279 0.000049797 9 1 0.000073689 0.000037354 0.000014311 10 1 0.000089342 -0.000013279 -0.000049797 11 1 -0.000077426 0.000012251 -0.000094179 12 1 0.000077426 -0.000012251 0.000094179 13 1 0.000018382 0.000004061 0.000032766 14 1 0.000049946 0.000024445 0.000014293 15 1 -0.000018382 -0.000004061 -0.000032766 16 1 -0.000049946 -0.000024445 -0.000014293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474328 RMS 0.000131914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233216 RMS 0.000063872 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= 7.47D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00321 0.00646 0.01690 0.01701 Eigenvalues --- 0.03127 0.03196 0.03196 0.03217 0.04026 Eigenvalues --- 0.04030 0.05392 0.05419 0.09203 0.09335 Eigenvalues --- 0.12842 0.12911 0.15932 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16902 0.21796 0.21943 Eigenvalues --- 0.22000 0.22031 0.27189 0.31443 0.33645 Eigenvalues --- 0.35275 0.35331 0.35423 0.35785 0.36367 Eigenvalues --- 0.36523 0.36647 0.36752 0.36808 0.37475 Eigenvalues --- 0.62871 0.695551000.000001000.000001000.00000 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=-3.75645838D-06. Quartic linear search produced a step of 0.21173. Iteration 1 RMS(Cart)= 0.00563212 RMS(Int)= 0.00001062 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92632 -0.00001 -0.00065 -0.00014 -0.00079 2.92553 R2 2.84146 0.00023 -0.00051 0.00064 0.00013 2.84159 R3 2.07822 -0.00006 0.00022 -0.00012 0.00010 2.07832 R4 2.07503 -0.00007 0.00010 -0.00011 -0.00001 2.07502 R5 2.84146 0.00023 -0.00051 0.00064 0.00013 2.84159 R6 2.07822 -0.00006 0.00022 -0.00012 0.00010 2.07832 R7 2.07503 -0.00007 0.00010 -0.00011 -0.00001 2.07502 R8 2.51983 0.00015 -0.00007 0.00016 0.00009 2.51992 R9 2.06348 -0.00003 -0.00003 0.00000 -0.00003 2.06345 R10 2.51983 0.00015 -0.00007 0.00016 0.00009 2.51992 R11 2.06348 -0.00003 -0.00003 0.00000 -0.00003 2.06345 R12 2.05374 0.00003 -0.00017 0.00014 -0.00003 2.05371 R13 2.05704 0.00000 -0.00011 0.00006 -0.00005 2.05700 R14 2.05374 0.00003 -0.00017 0.00014 -0.00003 2.05371 R15 2.05704 0.00000 -0.00011 0.00006 -0.00005 2.05700 A1 1.96662 -0.00005 0.00078 -0.00055 0.00023 1.96685 A2 1.88792 0.00003 0.00010 0.00028 0.00037 1.88829 A3 1.91264 0.00002 0.00011 0.00015 0.00026 1.91290 A4 1.91675 -0.00001 -0.00014 -0.00036 -0.00050 1.91624 A5 1.91574 0.00000 -0.00008 -0.00007 -0.00016 1.91559 A6 1.86100 0.00002 -0.00085 0.00063 -0.00022 1.86078 A7 1.96662 -0.00005 0.00078 -0.00055 0.00023 1.96685 A8 1.88792 0.00003 0.00010 0.00028 0.00037 1.88829 A9 1.91264 0.00002 0.00011 0.00015 0.00026 1.91290 A10 1.91675 -0.00001 -0.00014 -0.00036 -0.00050 1.91624 A11 1.91574 0.00000 -0.00008 -0.00007 -0.00016 1.91559 A12 1.86100 0.00002 -0.00085 0.00063 -0.00022 1.86078 A13 2.18687 0.00000 0.00026 -0.00012 0.00014 2.18702 A14 2.02077 -0.00011 0.00036 -0.00057 -0.00021 2.02056 A15 2.07545 0.00011 -0.00062 0.00071 0.00009 2.07554 A16 2.18687 0.00000 0.00026 -0.00012 0.00014 2.18702 A17 2.02077 -0.00011 0.00036 -0.00057 -0.00021 2.02056 A18 2.07545 0.00011 -0.00062 0.00071 0.00009 2.07554 A19 2.12708 -0.00002 -0.00016 -0.00014 -0.00031 2.12677 A20 2.12294 0.00007 -0.00008 0.00040 0.00032 2.12326 A21 2.03315 -0.00005 0.00024 -0.00026 -0.00001 2.03314 A22 2.12708 -0.00002 -0.00016 -0.00014 -0.00031 2.12677 A23 2.12294 0.00007 -0.00008 0.00040 0.00032 2.12326 A24 2.03315 -0.00005 0.00024 -0.00026 -0.00001 2.03314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.01932 0.00003 -0.00039 0.00062 0.00023 1.01955 D3 -1.00311 -0.00002 0.00051 -0.00036 0.00015 -1.00297 D4 -1.01932 -0.00003 0.00039 -0.00062 -0.00023 -1.01955 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11916 -0.00005 0.00090 -0.00098 -0.00008 1.11908 D7 1.00311 0.00002 -0.00051 0.00036 -0.00015 1.00297 D8 -1.11916 0.00005 -0.00090 0.00098 0.00008 -1.11908 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.05396 -0.00005 -0.00468 -0.00635 -0.01103 -2.06499 D11 1.07307 -0.00003 -0.00425 -0.00489 -0.00914 1.06393 D12 2.12338 -0.00004 -0.00522 -0.00609 -0.01130 2.11208 D13 -1.03277 -0.00002 -0.00479 -0.00462 -0.00941 -1.04218 D14 0.08277 -0.00005 -0.00406 -0.00659 -0.01065 0.07212 D15 -3.07338 -0.00003 -0.00363 -0.00513 -0.00876 -3.08214 D16 2.05396 0.00005 0.00468 0.00635 0.01103 2.06499 D17 -1.07307 0.00003 0.00425 0.00489 0.00914 -1.06393 D18 -2.12338 0.00004 0.00522 0.00609 0.01130 -2.11208 D19 1.03277 0.00002 0.00479 0.00462 0.00941 1.04218 D20 -0.08277 0.00005 0.00406 0.00659 0.01065 -0.07212 D21 3.07338 0.00003 0.00363 0.00513 0.00876 3.08214 D22 -3.13254 -0.00003 -0.00065 -0.00167 -0.00232 -3.13486 D23 0.01435 -0.00002 -0.00086 -0.00106 -0.00192 0.01242 D24 -0.00593 -0.00001 -0.00020 -0.00017 -0.00037 -0.00630 D25 3.14096 0.00000 -0.00041 0.00043 0.00002 3.14099 D26 3.13254 0.00003 0.00065 0.00167 0.00232 3.13486 D27 -0.01435 0.00002 0.00086 0.00106 0.00192 -0.01242 D28 0.00593 0.00001 0.00020 0.00017 0.00037 0.00630 D29 -3.14096 0.00000 0.00041 -0.00043 -0.00002 -3.14099 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.014641 0.001800 NO RMS Displacement 0.005631 0.001200 NO Predicted change in Energy=-2.513608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017719 -0.021595 0.002802 2 6 0 0.017719 0.021595 1.549917 3 6 0 1.417826 0.019435 2.098388 4 6 0 -1.417826 -0.019435 -0.545669 5 6 0 1.959320 0.991802 2.832874 6 6 0 -1.959320 -0.991802 -1.280154 7 1 0 0.532667 0.851226 -0.377741 8 1 0 0.518998 -0.910905 -0.353266 9 1 0 -0.532667 -0.851226 1.930461 10 1 0 -0.518998 0.910905 1.905985 11 1 0 2.023031 -0.855261 1.851522 12 1 0 -2.023031 0.855261 -0.298803 13 1 0 2.981992 0.934503 3.196116 14 1 0 1.396860 1.883303 3.104408 15 1 0 -2.981992 -0.934503 -1.643397 16 1 0 -1.396860 -1.883303 -1.551689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548123 0.000000 3 C 2.540463 1.503704 0.000000 4 C 1.503704 2.540463 3.877302 0.000000 5 C 3.597910 2.521327 1.333485 4.882854 0.000000 6 C 2.521327 3.597910 4.882854 1.333485 6.017260 7 H 1.099798 2.160862 2.758006 2.142586 3.516127 8 H 1.098054 2.177830 2.772008 2.140800 3.980742 9 H 2.160862 1.099798 2.142586 2.758006 3.228173 10 H 2.177830 1.098054 2.140800 2.772008 2.647211 11 H 2.877051 2.209326 1.091929 4.276053 2.092546 12 H 2.209326 2.877051 4.276053 1.091929 5.068053 13 H 4.484378 3.511451 2.118720 5.854003 1.086778 14 H 3.905077 2.790059 2.118140 4.986575 1.088515 15 H 3.511451 4.484378 5.854003 2.118720 6.940044 16 H 2.790059 3.905077 4.986575 2.118140 6.225316 6 7 8 9 10 6 C 0.000000 7 H 3.228173 0.000000 8 H 2.647211 1.762354 0.000000 9 H 3.516127 3.059587 2.514949 0.000000 10 H 3.980742 2.514949 3.082311 1.762354 0.000000 11 H 5.068053 3.178505 2.669513 2.556921 3.095839 12 H 2.092546 2.556921 3.095839 3.178505 2.669513 13 H 6.940044 4.333426 4.697870 4.140476 3.731210 14 H 6.225316 3.733279 4.531418 3.546671 2.460140 15 H 1.086778 4.140476 3.731210 4.333426 4.697870 16 H 1.088515 3.546671 2.460140 3.733279 4.531418 11 12 13 14 15 11 H 0.000000 12 H 4.890849 0.000000 13 H 2.435322 6.104998 0.000000 14 H 3.075962 4.932988 1.849669 0.000000 15 H 6.104998 2.435322 7.904630 7.046703 0.000000 16 H 4.932988 3.075962 7.046703 6.608436 1.849669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017719 -0.021595 -0.773557 2 6 0 0.017719 0.021595 0.773557 3 6 0 1.417826 0.019435 1.322029 4 6 0 -1.417826 -0.019435 -1.322029 5 6 0 1.959320 0.991802 2.056514 6 6 0 -1.959320 -0.991802 -2.056514 7 1 0 0.532667 0.851226 -1.154101 8 1 0 0.518998 -0.910905 -1.129625 9 1 0 -0.532667 -0.851226 1.154101 10 1 0 -0.518998 0.910905 1.129625 11 1 0 2.023031 -0.855261 1.075162 12 1 0 -2.023031 0.855261 -1.075162 13 1 0 2.981992 0.934503 2.419756 14 1 0 1.396860 1.883303 2.328048 15 1 0 -2.981992 -0.934503 -2.419756 16 1 0 -1.396860 -1.883303 -2.328048 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2542974 1.3354850 1.3152781 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 211.5095889480 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) = -234.611720026 A.U. after 8 cycles Convg = 0.4940D-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 0.000391823 0.000016388 -0.000070150 2 6 -0.000391823 -0.000016388 0.000070150 3 6 0.000287569 -0.000035535 0.000080074 4 6 -0.000287569 0.000035535 -0.000080074 5 6 -0.000083382 0.000019806 0.000035245 6 6 0.000083382 -0.000019806 -0.000035245 7 1 -0.000070640 -0.000020940 0.000019350 8 1 -0.000074827 0.000015016 0.000039328 9 1 0.000070640 0.000020940 -0.000019350 10 1 0.000074827 -0.000015016 -0.000039328 11 1 -0.000063564 -0.000001122 -0.000072020 12 1 0.000063564 0.000001122 0.000072020 13 1 0.000042012 0.000031324 0.000014827 14 1 0.000027929 0.000022396 0.000010680 15 1 -0.000042012 -0.000031324 -0.000014827 16 1 -0.000027929 -0.000022396 -0.000010680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391823 RMS 0.000108865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218228 RMS 0.000052437 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= 3.53D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00231 0.00646 0.01701 0.01738 Eigenvalues --- 0.03142 0.03196 0.03196 0.03276 0.04024 Eigenvalues --- 0.04028 0.05360 0.05391 0.09208 0.09339 Eigenvalues --- 0.12844 0.12910 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.16278 0.21777 0.21943 Eigenvalues --- 0.22000 0.22052 0.27509 0.31443 0.32605 Eigenvalues --- 0.35116 0.35331 0.35423 0.35460 0.36367 Eigenvalues --- 0.36418 0.36647 0.36705 0.36808 0.37855 Eigenvalues --- 0.62871 0.687041000.000001000.000001000.00000 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=-8.67148190D-07. Quartic linear search produced a step of 0.55790. Iteration 1 RMS(Cart)= 0.00340618 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92553 0.00009 -0.00044 0.00044 -0.00001 2.92552 R2 2.84159 0.00022 0.00007 0.00060 0.00067 2.84226 R3 2.07832 -0.00006 0.00006 -0.00017 -0.00011 2.07820 R4 2.07502 -0.00006 -0.00001 -0.00016 -0.00016 2.07486 R5 2.84159 0.00022 0.00007 0.00060 0.00067 2.84226 R6 2.07832 -0.00006 0.00006 -0.00017 -0.00011 2.07820 R7 2.07502 -0.00006 -0.00001 -0.00016 -0.00016 2.07486 R8 2.51992 0.00008 0.00005 -0.00002 0.00003 2.51995 R9 2.06345 -0.00002 -0.00002 -0.00005 -0.00007 2.06338 R10 2.51992 0.00008 0.00005 -0.00002 0.00003 2.51995 R11 2.06345 -0.00002 -0.00002 -0.00005 -0.00007 2.06338 R12 2.05371 0.00004 -0.00002 0.00010 0.00009 2.05380 R13 2.05700 0.00001 -0.00003 0.00000 -0.00003 2.05697 R14 2.05371 0.00004 -0.00002 0.00010 0.00009 2.05380 R15 2.05700 0.00001 -0.00003 0.00000 -0.00003 2.05697 A1 1.96685 -0.00003 0.00013 -0.00024 -0.00011 1.96674 A2 1.88829 0.00001 0.00021 -0.00001 0.00020 1.88849 A3 1.91290 0.00001 0.00015 -0.00001 0.00013 1.91303 A4 1.91624 -0.00001 -0.00028 -0.00012 -0.00040 1.91584 A5 1.91559 -0.00001 -0.00009 -0.00011 -0.00020 1.91539 A6 1.86078 0.00003 -0.00012 0.00054 0.00042 1.86120 A7 1.96685 -0.00003 0.00013 -0.00024 -0.00011 1.96674 A8 1.88829 0.00001 0.00021 -0.00001 0.00020 1.88849 A9 1.91290 0.00001 0.00015 -0.00001 0.00013 1.91303 A10 1.91624 -0.00001 -0.00028 -0.00012 -0.00040 1.91584 A11 1.91559 -0.00001 -0.00009 -0.00011 -0.00020 1.91539 A12 1.86078 0.00003 -0.00012 0.00054 0.00042 1.86120 A13 2.18702 0.00000 0.00008 -0.00004 0.00004 2.18705 A14 2.02056 -0.00009 -0.00012 -0.00045 -0.00057 2.02000 A15 2.07554 0.00009 0.00005 0.00048 0.00053 2.07607 A16 2.18702 0.00000 0.00008 -0.00004 0.00004 2.18705 A17 2.02056 -0.00009 -0.00012 -0.00045 -0.00057 2.02000 A18 2.07554 0.00009 0.00005 0.00048 0.00053 2.07607 A19 2.12677 0.00001 -0.00017 0.00017 0.00000 2.12678 A20 2.12326 0.00003 0.00018 0.00006 0.00024 2.12350 A21 2.03314 -0.00004 -0.00001 -0.00023 -0.00024 2.03290 A22 2.12677 0.00001 -0.00017 0.00017 0.00000 2.12678 A23 2.12326 0.00003 0.00018 0.00006 0.00024 2.12350 A24 2.03314 -0.00004 -0.00001 -0.00023 -0.00024 2.03290 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.01955 0.00002 0.00013 0.00032 0.00044 1.01999 D3 -1.00297 -0.00002 0.00008 -0.00032 -0.00024 -1.00321 D4 -1.01955 -0.00002 -0.00013 -0.00032 -0.00044 -1.01999 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11908 -0.00004 -0.00005 -0.00064 -0.00068 1.11839 D7 1.00297 0.00002 -0.00008 0.00032 0.00024 1.00321 D8 -1.11908 0.00004 0.00005 0.00064 0.00068 -1.11839 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.06499 -0.00001 -0.00615 -0.00023 -0.00638 -2.07137 D11 1.06393 -0.00002 -0.00510 -0.00110 -0.00620 1.05773 D12 2.11208 0.00000 -0.00631 0.00003 -0.00628 2.10580 D13 -1.04218 0.00000 -0.00525 -0.00084 -0.00609 -1.04827 D14 0.07212 -0.00003 -0.00594 -0.00049 -0.00643 0.06569 D15 -3.08214 -0.00003 -0.00489 -0.00137 -0.00625 -3.08839 D16 2.06499 0.00001 0.00615 0.00023 0.00638 2.07137 D17 -1.06393 0.00002 0.00510 0.00110 0.00620 -1.05773 D18 -2.11208 0.00000 0.00631 -0.00003 0.00628 -2.10580 D19 1.04218 0.00000 0.00525 0.00084 0.00609 1.04827 D20 -0.07212 0.00003 0.00594 0.00049 0.00643 -0.06569 D21 3.08214 0.00003 0.00489 0.00137 0.00625 3.08839 D22 -3.13486 0.00001 -0.00129 0.00113 -0.00016 -3.13501 D23 0.01242 -0.00001 -0.00107 0.00020 -0.00087 0.01156 D24 -0.00630 0.00001 -0.00021 0.00023 0.00002 -0.00628 D25 3.14099 -0.00001 0.00001 -0.00070 -0.00069 3.14029 D26 3.13486 -0.00001 0.00129 -0.00113 0.00016 3.13501 D27 -0.01242 0.00001 0.00107 -0.00020 0.00087 -0.01156 D28 0.00630 -0.00001 0.00021 -0.00023 -0.00002 0.00628 D29 -3.14099 0.00001 -0.00001 0.00070 0.00069 -3.14029 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009221 0.001800 NO RMS Displacement 0.003406 0.001200 NO Predicted change in Energy=-9.351358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018052 -0.023666 0.002872 2 6 0 0.018052 0.023666 1.549847 3 6 0 1.418765 0.021185 2.097742 4 6 0 -1.418765 -0.021185 -0.545023 5 6 0 1.959667 0.991719 2.835115 6 6 0 -1.959667 -0.991719 -1.282396 7 1 0 0.532839 0.847552 -0.380431 8 1 0 0.517102 -0.914647 -0.351100 9 1 0 -0.532839 -0.847552 1.933150 10 1 0 -0.517102 0.914647 1.903819 11 1 0 2.024203 -0.852368 1.847581 12 1 0 -2.024203 0.852368 -0.294862 13 1 0 2.982580 0.934205 3.197780 14 1 0 1.396918 1.882212 3.109287 15 1 0 -2.982580 -0.934205 -1.645061 16 1 0 -1.396918 -1.882212 -1.556568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548120 0.000000 3 C 2.540657 1.504058 0.000000 4 C 1.504058 2.540657 3.877832 0.000000 5 C 3.600553 2.521687 1.333503 4.885193 0.000000 6 C 2.521687 3.600553 4.885193 1.333503 6.020722 7 H 1.099737 2.160964 2.758458 2.142557 3.520846 8 H 1.097968 2.177861 2.772292 2.140902 3.983364 9 H 2.160964 1.099737 2.142557 2.758458 3.226304 10 H 2.177861 1.097968 2.140902 2.772292 2.647194 11 H 2.874110 2.209235 1.091893 4.274278 2.092856 12 H 2.209235 2.874110 4.274278 1.091893 5.068273 13 H 4.486508 3.511864 2.118775 5.856039 1.086824 14 H 3.909518 2.790577 2.118283 4.990489 1.088502 15 H 3.511864 4.486508 5.856039 2.118775 6.943124 16 H 2.790577 3.909518 4.990489 2.118283 6.230010 6 7 8 9 10 6 C 0.000000 7 H 3.226304 0.000000 8 H 2.647194 1.762513 0.000000 9 H 3.520846 3.059689 2.514890 0.000000 10 H 3.983364 2.514890 3.082296 1.762513 0.000000 11 H 5.068273 3.174576 2.666351 2.558477 3.095761 12 H 2.092856 2.558477 3.095761 3.174576 2.666351 13 H 6.943124 4.337319 4.700147 4.139096 3.731286 14 H 6.230010 3.741028 4.535502 3.543849 2.460246 15 H 1.086824 4.139096 3.731286 4.337319 4.700147 16 H 1.088502 3.543849 2.460246 3.741028 4.535502 11 12 13 14 15 11 H 0.000000 12 H 4.887308 0.000000 13 H 2.435851 6.105172 0.000000 14 H 3.076251 4.934864 1.849560 0.000000 15 H 6.105172 2.435851 7.907415 7.050960 0.000000 16 H 4.934864 3.076251 7.050960 6.614122 1.849560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018052 -0.023666 -0.773488 2 6 0 0.018052 0.023666 0.773488 3 6 0 1.418765 0.021185 1.321382 4 6 0 -1.418765 -0.021185 -1.321382 5 6 0 1.959667 0.991719 2.058755 6 6 0 -1.959667 -0.991719 -2.058755 7 1 0 0.532839 0.847552 -1.156790 8 1 0 0.517102 -0.914647 -1.127459 9 1 0 -0.532839 -0.847552 1.156790 10 1 0 -0.517102 0.914647 1.127459 11 1 0 2.024203 -0.852368 1.071222 12 1 0 -2.024203 0.852368 -1.071222 13 1 0 2.982580 0.934205 2.421421 14 1 0 1.396918 1.882212 2.332928 15 1 0 -2.982580 -0.934205 -2.421421 16 1 0 -1.396918 -1.882212 -2.332928 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2907092 1.3343902 1.3139300 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 211.4795134389 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) = -234.611721056 A.U. after 7 cycles Convg = 0.7828D-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 0.000118751 0.000014826 -0.000045500 2 6 -0.000118751 -0.000014826 0.000045500 3 6 0.000084448 0.000012689 0.000004741 4 6 -0.000084448 -0.000012689 -0.000004741 5 6 -0.000015045 -0.000001074 -0.000017081 6 6 0.000015045 0.000001074 0.000017081 7 1 -0.000018308 0.000002686 0.000015492 8 1 -0.000019319 0.000004755 0.000008089 9 1 0.000018308 -0.000002686 -0.000015492 10 1 0.000019319 -0.000004755 -0.000008089 11 1 -0.000017436 -0.000012250 -0.000016791 12 1 0.000017436 0.000012250 0.000016791 13 1 0.000015197 0.000014527 0.000011428 14 1 -0.000002012 0.000009077 0.000013061 15 1 -0.000015197 -0.000014527 -0.000011428 16 1 0.000002012 -0.000009077 -0.000013061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118751 RMS 0.000033439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056225 RMS 0.000015776 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= 1.10D+00 RLast= 2.19D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00235 0.00646 0.01702 0.01740 Eigenvalues --- 0.03141 0.03196 0.03196 0.03290 0.04026 Eigenvalues --- 0.04029 0.04901 0.05390 0.09230 0.09338 Eigenvalues --- 0.12843 0.12927 0.14741 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16079 0.21581 0.21944 Eigenvalues --- 0.22000 0.22041 0.27216 0.30067 0.31443 Eigenvalues --- 0.35056 0.35331 0.35421 0.35423 0.36367 Eigenvalues --- 0.36423 0.36647 0.36705 0.36808 0.37936 Eigenvalues --- 0.62871 0.680621000.000001000.000001000.00000 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=-9.75626991D-08. Quartic linear search produced a step of 0.11425. Iteration 1 RMS(Cart)= 0.00011917 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 2.92552 0.00003 0.00000 0.00013 0.00013 2.92566 R2 2.84226 0.00006 0.00008 0.00016 0.00024 2.84250 R3 2.07820 -0.00001 -0.00001 -0.00005 -0.00007 2.07814 R4 2.07486 -0.00001 -0.00002 -0.00004 -0.00006 2.07480 R5 2.84226 0.00006 0.00008 0.00016 0.00024 2.84250 R6 2.07820 -0.00001 -0.00001 -0.00005 -0.00007 2.07814 R7 2.07486 -0.00001 -0.00002 -0.00004 -0.00006 2.07480 R8 2.51995 0.00002 0.00000 0.00001 0.00001 2.51997 R9 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06337 R10 2.51995 0.00002 0.00000 0.00001 0.00001 2.51997 R11 2.06338 0.00000 -0.00001 0.00000 -0.00001 2.06337 R12 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R13 2.05697 0.00001 0.00000 0.00003 0.00002 2.05699 R14 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R15 2.05697 0.00001 0.00000 0.00003 0.00002 2.05699 A1 1.96674 -0.00003 -0.00001 -0.00022 -0.00024 1.96650 A2 1.88849 0.00000 0.00002 -0.00003 0.00000 1.88849 A3 1.91303 0.00001 0.00002 -0.00003 -0.00001 1.91302 A4 1.91584 0.00001 -0.00005 0.00010 0.00005 1.91589 A5 1.91539 0.00000 -0.00002 -0.00002 -0.00004 1.91535 A6 1.86120 0.00001 0.00005 0.00022 0.00027 1.86147 A7 1.96674 -0.00003 -0.00001 -0.00022 -0.00024 1.96650 A8 1.88849 0.00000 0.00002 -0.00003 0.00000 1.88849 A9 1.91303 0.00001 0.00002 -0.00003 -0.00001 1.91302 A10 1.91584 0.00001 -0.00005 0.00010 0.00005 1.91589 A11 1.91539 0.00000 -0.00002 -0.00002 -0.00004 1.91535 A12 1.86120 0.00001 0.00005 0.00022 0.00027 1.86147 A13 2.18705 0.00000 0.00000 -0.00004 -0.00004 2.18701 A14 2.02000 -0.00003 -0.00006 -0.00016 -0.00022 2.01978 A15 2.07607 0.00003 0.00006 0.00020 0.00026 2.07633 A16 2.18705 0.00000 0.00000 -0.00004 -0.00004 2.18701 A17 2.02000 -0.00003 -0.00006 -0.00016 -0.00022 2.01978 A18 2.07607 0.00003 0.00006 0.00020 0.00026 2.07633 A19 2.12678 0.00001 0.00000 0.00010 0.00010 2.12688 A20 2.12350 0.00000 0.00003 0.00000 0.00002 2.12352 A21 2.03290 -0.00002 -0.00003 -0.00010 -0.00012 2.03278 A22 2.12678 0.00001 0.00000 0.00010 0.00010 2.12688 A23 2.12350 0.00000 0.00003 0.00000 0.00002 2.12352 A24 2.03290 -0.00002 -0.00003 -0.00010 -0.00012 2.03278 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.01999 0.00000 0.00005 0.00004 0.00009 1.02008 D3 -1.00321 -0.00001 -0.00003 -0.00020 -0.00023 -1.00343 D4 -1.01999 0.00000 -0.00005 -0.00004 -0.00009 -1.02008 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.11839 -0.00001 -0.00008 -0.00024 -0.00031 1.11808 D7 1.00321 0.00001 0.00003 0.00020 0.00023 1.00343 D8 -1.11839 0.00001 0.00008 0.00024 0.00031 -1.11808 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.07137 0.00000 -0.00073 0.00066 -0.00007 -2.07144 D11 1.05773 0.00000 -0.00071 0.00082 0.00012 1.05785 D12 2.10580 0.00001 -0.00072 0.00078 0.00006 2.10586 D13 -1.04827 0.00001 -0.00070 0.00094 0.00024 -1.04803 D14 0.06569 -0.00001 -0.00073 0.00046 -0.00027 0.06541 D15 -3.08839 -0.00001 -0.00071 0.00062 -0.00009 -3.08848 D16 2.07137 0.00000 0.00073 -0.00066 0.00007 2.07144 D17 -1.05773 0.00000 0.00071 -0.00082 -0.00012 -1.05785 D18 -2.10580 -0.00001 0.00072 -0.00078 -0.00006 -2.10586 D19 1.04827 -0.00001 0.00070 -0.00094 -0.00024 1.04803 D20 -0.06569 0.00001 0.00073 -0.00046 0.00027 -0.06541 D21 3.08839 0.00001 0.00071 -0.00062 0.00009 3.08848 D22 -3.13501 0.00000 -0.00002 -0.00013 -0.00015 -3.13517 D23 0.01156 0.00000 -0.00010 0.00015 0.00005 0.01161 D24 -0.00628 0.00000 0.00000 0.00003 0.00003 -0.00624 D25 3.14029 0.00001 -0.00008 0.00031 0.00024 3.14053 D26 3.13501 0.00000 0.00002 0.00013 0.00015 3.13517 D27 -0.01156 0.00000 0.00010 -0.00015 -0.00005 -0.01161 D28 0.00628 0.00000 0.00000 -0.00003 -0.00003 0.00624 D29 -3.14029 -0.00001 0.00008 -0.00031 -0.00024 -3.14053 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-5.973488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5041 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,8) 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5041 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,10) 1.098 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3335 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0919 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.6858 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.2027 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6085 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.7696 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.7437 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.6389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6858 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.2027 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.6085 -DE/DX = 0.0 ! ! A10 A(3,2,9) 109.7696 -DE/DX = 0.0 ! ! A11 A(3,2,10) 109.7437 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.6389 -DE/DX = 0.0 ! ! A13 A(2,3,5) 125.3089 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.7373 -DE/DX = 0.0 ! ! A15 A(5,3,11) 118.95 -DE/DX = 0.0 ! ! A16 A(1,4,6) 125.3089 -DE/DX = 0.0 ! ! A17 A(1,4,12) 115.7373 -DE/DX = 0.0 ! ! A18 A(6,4,12) 118.95 -DE/DX = 0.0 ! ! A19 A(3,5,13) 121.8553 -DE/DX = 0.0 ! ! A20 A(3,5,14) 121.6674 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.4767 -DE/DX = 0.0 ! ! A22 A(4,6,15) 121.8553 -DE/DX = 0.0 ! ! A23 A(4,6,16) 121.6674 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.4767 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 58.4413 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -57.4795 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -58.4413 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 180.0 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) 64.0792 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 57.4795 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -64.0792 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -118.6809 -DE/DX = 0.0 ! ! D11 D(2,1,4,12) 60.6037 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 120.6537 -DE/DX = 0.0 ! ! D13 D(7,1,4,12) -60.0617 -DE/DX = 0.0 ! ! D14 D(8,1,4,6) 3.7636 -DE/DX = 0.0 ! ! D15 D(8,1,4,12) -176.9517 -DE/DX = 0.0 ! ! D16 D(1,2,3,5) 118.6809 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -60.6037 -DE/DX = 0.0 ! ! D18 D(9,2,3,5) -120.6537 -DE/DX = 0.0 ! ! D19 D(9,2,3,11) 60.0617 -DE/DX = 0.0 ! ! D20 D(10,2,3,5) -3.7636 -DE/DX = 0.0 ! ! D21 D(10,2,3,11) 176.9517 -DE/DX = 0.0 ! ! D22 D(2,3,5,13) -179.6231 -DE/DX = 0.0 ! ! D23 D(2,3,5,14) 0.6621 -DE/DX = 0.0 ! ! D24 D(11,3,5,13) -0.3595 -DE/DX = 0.0 ! ! D25 D(11,3,5,14) 179.9256 -DE/DX = 0.0 ! ! D26 D(1,4,6,15) 179.6231 -DE/DX = 0.0 ! ! D27 D(1,4,6,16) -0.6621 -DE/DX = 0.0 ! ! D28 D(12,4,6,15) 0.3595 -DE/DX = 0.0 ! ! D29 D(12,4,6,16) -179.9256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018052 -0.023666 0.002872 2 6 0 0.018052 0.023666 1.549847 3 6 0 1.418765 0.021185 2.097742 4 6 0 -1.418765 -0.021185 -0.545023 5 6 0 1.959667 0.991719 2.835115 6 6 0 -1.959667 -0.991719 -1.282396 7 1 0 0.532839 0.847552 -0.380431 8 1 0 0.517102 -0.914647 -0.351100 9 1 0 -0.532839 -0.847552 1.933150 10 1 0 -0.517102 0.914647 1.903819 11 1 0 2.024203 -0.852368 1.847581 12 1 0 -2.024203 0.852368 -0.294862 13 1 0 2.982580 0.934205 3.197780 14 1 0 1.396918 1.882212 3.109287 15 1 0 -2.982580 -0.934205 -1.645061 16 1 0 -1.396918 -1.882212 -1.556568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548120 0.000000 3 C 2.540657 1.504058 0.000000 4 C 1.504058 2.540657 3.877832 0.000000 5 C 3.600553 2.521687 1.333503 4.885193 0.000000 6 C 2.521687 3.600553 4.885193 1.333503 6.020722 7 H 1.099737 2.160964 2.758458 2.142557 3.520846 8 H 1.097968 2.177861 2.772292 2.140902 3.983364 9 H 2.160964 1.099737 2.142557 2.758458 3.226304 10 H 2.177861 1.097968 2.140902 2.772292 2.647194 11 H 2.874110 2.209235 1.091893 4.274278 2.092856 12 H 2.209235 2.874110 4.274278 1.091893 5.068273 13 H 4.486508 3.511864 2.118775 5.856039 1.086824 14 H 3.909518 2.790577 2.118283 4.990489 1.088502 15 H 3.511864 4.486508 5.856039 2.118775 6.943124 16 H 2.790577 3.909518 4.990489 2.118283 6.230010 6 7 8 9 10 6 C 0.000000 7 H 3.226304 0.000000 8 H 2.647194 1.762513 0.000000 9 H 3.520846 3.059689 2.514890 0.000000 10 H 3.983364 2.514890 3.082296 1.762513 0.000000 11 H 5.068273 3.174576 2.666351 2.558477 3.095761 12 H 2.092856 2.558477 3.095761 3.174576 2.666351 13 H 6.943124 4.337319 4.700147 4.139096 3.731286 14 H 6.230010 3.741028 4.535502 3.543849 2.460246 15 H 1.086824 4.139096 3.731286 4.337319 4.700147 16 H 1.088502 3.543849 2.460246 3.741028 4.535502 11 12 13 14 15 11 H 0.000000 12 H 4.887308 0.000000 13 H 2.435851 6.105172 0.000000 14 H 3.076251 4.934864 1.849560 0.000000 15 H 6.105172 2.435851 7.907415 7.050960 0.000000 16 H 4.934864 3.076251 7.050960 6.614122 1.849560 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018052 -0.023666 -0.773488 2 6 0 0.018052 0.023666 0.773488 3 6 0 1.418765 0.021185 1.321382 4 6 0 -1.418765 -0.021185 -1.321382 5 6 0 1.959667 0.991719 2.058755 6 6 0 -1.959667 -0.991719 -2.058755 7 1 0 0.532839 0.847552 -1.156790 8 1 0 0.517102 -0.914647 -1.127459 9 1 0 -0.532839 -0.847552 1.156790 10 1 0 -0.517102 0.914647 1.127459 11 1 0 2.024203 -0.852368 1.071222 12 1 0 -2.024203 0.852368 -1.071222 13 1 0 2.982580 0.934205 2.421421 14 1 0 1.396918 1.882212 2.332928 15 1 0 -2.982580 -0.934205 -2.421421 16 1 0 -1.396918 -1.882212 -2.332928 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2907092 1.3343902 1.3139300 ********************************************************************** 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 -- -10.18736 -10.18722 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76795 -0.70915 -0.63054 Alpha occ. eigenvalues -- -0.55581 -0.54727 -0.47482 -0.45812 -0.43919 Alpha occ. eigenvalues -- -0.40103 -0.39953 -0.38023 -0.35060 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01998 0.02737 0.10999 0.11370 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15079 0.15791 0.18785 0.18832 Alpha virt. eigenvalues -- 0.19135 0.20594 0.24364 0.29689 0.31246 Alpha virt. eigenvalues -- 0.37524 0.37741 0.48791 0.51653 0.53040 Alpha virt. eigenvalues -- 0.53180 0.54841 0.58050 0.60567 0.60764 Alpha virt. eigenvalues -- 0.65086 0.66981 0.67846 0.68782 0.70389 Alpha virt. eigenvalues -- 0.74657 0.76275 0.79369 0.83498 0.84896 Alpha virt. eigenvalues -- 0.86698 0.87551 0.90038 0.90125 0.93155 Alpha virt. eigenvalues -- 0.93335 0.95929 0.96567 0.99387 1.10448 Alpha virt. eigenvalues -- 1.17498 1.18902 1.30462 1.30952 1.33665 Alpha virt. eigenvalues -- 1.37829 1.47373 1.48770 1.60929 1.62180 Alpha virt. eigenvalues -- 1.67712 1.71127 1.75435 1.85566 1.90199 Alpha virt. eigenvalues -- 1.91165 1.94114 1.98914 1.99922 2.01717 Alpha virt. eigenvalues -- 2.08912 2.13618 2.20159 2.23353 2.25401 Alpha virt. eigenvalues -- 2.34885 2.35739 2.41843 2.46357 2.51960 Alpha virt. eigenvalues -- 2.59871 2.61698 2.78488 2.78807 2.85136 Alpha virt. eigenvalues -- 2.93651 4.10562 4.12829 4.18611 4.32139 Alpha virt. eigenvalues -- 4.39381 4.51483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054517 0.351871 -0.040970 0.388395 -0.001577 -0.032351 2 C 0.351871 5.054517 0.388395 -0.040970 -0.032351 -0.001577 3 C -0.040970 0.388395 4.770244 0.003957 0.685006 -0.000046 4 C 0.388395 -0.040970 0.003957 4.770244 -0.000046 0.685006 5 C -0.001577 -0.032351 0.685006 -0.000046 5.007072 -0.000001 6 C -0.032351 -0.001577 -0.000046 0.685006 -0.000001 5.007072 7 H 0.363131 -0.043973 0.000495 -0.032415 0.001641 0.000804 8 H 0.367806 -0.038456 -0.002061 -0.037944 0.000083 -0.006769 9 H -0.043973 0.363131 -0.032415 0.000495 0.000804 0.001641 10 H -0.038456 0.367806 -0.037944 -0.002061 -0.006769 0.000083 11 H -0.002111 -0.056905 0.367093 0.000031 -0.047499 0.000000 12 H -0.056905 -0.002111 0.000031 0.367093 0.000000 -0.047499 13 H -0.000103 0.004905 -0.024682 0.000002 0.365370 0.000000 14 H 0.000191 -0.012401 -0.035270 -0.000007 0.368722 0.000000 15 H 0.004905 -0.000103 0.000002 -0.024682 0.000000 0.365370 16 H -0.012401 0.000191 -0.000007 -0.035270 0.000000 0.368722 7 8 9 10 11 12 1 C 0.363131 0.367806 -0.043973 -0.038456 -0.002111 -0.056905 2 C -0.043973 -0.038456 0.363131 0.367806 -0.056905 -0.002111 3 C 0.000495 -0.002061 -0.032415 -0.037944 0.367093 0.000031 4 C -0.032415 -0.037944 0.000495 -0.002061 0.000031 0.367093 5 C 0.001641 0.000083 0.000804 -0.006769 -0.047499 0.000000 6 C 0.000804 -0.006769 0.001641 0.000083 0.000000 -0.047499 7 H 0.596228 -0.035509 0.006295 -0.004588 -0.000168 -0.001952 8 H -0.035509 0.597687 -0.004588 0.005350 0.004040 0.005401 9 H 0.006295 -0.004588 0.596228 -0.035509 -0.001952 -0.000168 10 H -0.004588 0.005350 -0.035509 0.597687 0.005401 0.004040 11 H -0.000168 0.004040 -0.001952 0.005401 0.610202 0.000006 12 H -0.001952 0.005401 -0.000168 0.004040 0.000006 0.610202 13 H -0.000050 0.000005 -0.000208 0.000054 -0.008215 0.000000 14 H 0.000065 0.000019 0.000154 0.007084 0.006122 0.000000 15 H -0.000208 0.000054 -0.000050 0.000005 0.000000 -0.008215 16 H 0.000154 0.007084 0.000065 0.000019 0.000000 0.006122 13 14 15 16 1 C -0.000103 0.000191 0.004905 -0.012401 2 C 0.004905 -0.012401 -0.000103 0.000191 3 C -0.024682 -0.035270 0.000002 -0.000007 4 C 0.000002 -0.000007 -0.024682 -0.035270 5 C 0.365370 0.368722 0.000000 0.000000 6 C 0.000000 0.000000 0.365370 0.368722 7 H -0.000050 0.000065 -0.000208 0.000154 8 H 0.000005 0.000019 0.000054 0.007084 9 H -0.000208 0.000154 -0.000050 0.000065 10 H 0.000054 0.007084 0.000005 0.000019 11 H -0.008215 0.006122 0.000000 0.000000 12 H 0.000000 0.000000 -0.008215 0.006122 13 H 0.568457 -0.043779 0.000000 0.000000 14 H -0.043779 0.574892 0.000000 0.000000 15 H 0.000000 0.000000 0.568457 -0.043779 16 H 0.000000 0.000000 -0.043779 0.574892 Mulliken atomic charges: 1 1 C -0.301969 2 C -0.301969 3 C -0.041827 4 C -0.041827 5 C -0.340457 6 C -0.340457 7 H 0.150049 8 H 0.137799 9 H 0.150049 10 H 0.137799 11 H 0.123954 12 H 0.123954 13 H 0.138243 14 H 0.134208 15 H 0.138243 16 H 0.134208 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 3 C 0.082127 4 C 0.082127 5 C -0.068006 6 C -0.068006 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.4923 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= -37.4361 YY= -36.8694 ZZ= -40.4107 XY= -1.2031 XZ= 0.4358 YZ= 1.3648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8026 YY= 1.3694 ZZ= -2.1720 XY= -1.2031 XZ= 0.4358 YZ= 1.3648 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= -511.3170 YYYY= -156.2013 ZZZZ= -620.6821 XXXY= -81.7400 XXXZ= -206.6452 YYYX= -79.9808 YYYZ= -84.5165 ZZZX= -239.5413 ZZZY= -79.9961 XXYY= -117.7969 XXZZ= -172.4942 YYZZ= -113.6206 XXYZ= -25.4476 YYXZ= -75.2431 ZZXY= -16.9056 N-N= 2.114795134389D+02 E-N=-9.649257342657D+02 KE= 2.322234133424D+02 Symmetry AG KE= 1.176809892420D+02 Symmetry AU KE= 1.145424241004D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 C,3,B4,2,A3,1,D2,0 C,4,B5,1,A4,2,D3,0 H,1,B6,4,A5,6,D4,0 H,1,B7,4,A6,6,D5,0 H,2,B8,1,A7,4,D6,0 H,2,B9,1,A8,4,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,1,A10,2,D9,0 H,5,B12,3,A11,2,D10,0 H,5,B13,3,A12,2,D11,0 H,6,B14,4,A13,1,D12,0 H,6,B15,4,A14,1,D13,0 Variables: B1=1.54812012 B2=1.50405841 B3=1.50405841 B4=1.33350256 B5=1.33350256 B6=1.09973704 B7=1.097968 B8=1.09973704 B9=1.097968 B10=1.091893 B11=1.091893 B12=1.08682354 B13=1.08850153 B14=1.08682354 B15=1.08850153 A1=112.685777 A2=112.685777 A3=125.30888793 A4=125.30888793 A5=109.76957902 A6=109.74374991 A7=108.20270539 A8=109.60854673 A9=115.73731689 A10=115.73731689 A11=121.85529406 A12=121.66738553 A13=121.85529406 A14=121.66738553 D1=180. D2=118.68091075 D3=-118.68091075 D4=120.65366048 D5=3.76363995 D6=58.44129277 D7=-57.47950973 D8=-60.6037196 D9=60.6037196 D10=-179.6231199 D11=0.66205334 D12=179.6231199 D13=-0.66205334 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|17-Mar-2011|0||# opt b3 lyp/6-31g(d) geom=connectivity||DFT ANTI 2||0,1|C,-0.0180524148,-0.023 6656586,0.0028720162|C,0.0180524148,0.0236656586,1.5498471638|C,1.4187 653926,0.0211851657,2.0977419445|C,-1.4187653926,-0.0211851657,-0.5450 227644|C,1.9596669458,0.9917189909,2.8351147733|C,-1.9596669458,-0.991 7189909,-1.2823955932|H,0.5328385597,0.8475516363,-0.380430894|H,0.517 1021355,-0.9146468477,-0.3510995471|H,-0.5328385597,-0.8475516363,1.93 3150074|H,-0.5171021355,0.9146468477,1.9038187271|H,2.0242029074,-0.85 23681491,1.8475813162|H,-2.0242029074,0.8523681491,-0.2948621362|H,2.9 825800214,0.9342050635,3.1977804626|H,1.3969176382,1.8822121946,3.1092 874571|H,-2.9825800214,-0.9342050635,-1.6450612826|H,-1.3969176382,-1. 8822121946,-1.5565682771||Version=IA32W-G03RevE.01|State=1-AG|HF=-234. 6117211|RMSD=7.828e-009|RMSF=3.344e-005|Thermal=0.|Dipole=0.,0.,0.|PG= CI [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 3 minutes 22.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:31:04 2011.