Entering Link 1 = C:\G03W\l1.exe PID= 3160. 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 10-Feb-2011 ****************************************** %chk=holly_antiperiplanar_15hexadiene_b3lyp_631gd.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07336 B2 1.07466 B3 1.31627 B4 1.07694 B5 1.50908 B6 1.08478 B7 1.08556 B8 1.55272 B9 1.08478 B10 1.08556 B11 1.50908 B12 1.07694 B13 1.31627 B14 1.07336 B15 1.07466 A1 116.31865 A2 121.86189 A3 119.67699 A4 124.80191 A5 109.96337 A6 109.96461 A7 111.3624 A8 109.41087 A9 108.35316 A10 111.3624 A11 115.51266 A12 124.80191 A13 121.86189 A14 121.81911 D1 179.78651 D2 0.17318 D3 179.06719 D4 6.78967 D5 125.22002 D6 -114.66017 D7 -58.22896 D8 58.93321 D9 180. D10 -64.27508 D11 114.66017 D12 -179.06719 D13 1.15802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5091 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5527 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5091 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8619 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8191 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.677 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5127 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9634 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9646 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3624 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.699 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4109 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3532 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4109 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3532 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3624 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.699 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9634 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9646 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5127 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8619 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8191 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1732 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.0672 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.948 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.158 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7897 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.22 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6602 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2751 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8447 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2751 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.229 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9332 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8378 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.229 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8378 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9332 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2751 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6602 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2751 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7897 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.8447 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.22 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.0672 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.158 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1732 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.948 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073363 3 1 0 0.963264 0.000000 -0.476465 4 6 0 -1.117929 -0.004166 -0.694823 5 1 0 -2.064712 -0.004865 -0.181597 6 6 0 -1.195492 0.015719 -2.201781 7 1 0 -0.202013 -0.086747 -2.625154 8 1 0 -1.791889 -0.820457 -2.553294 9 6 0 -1.843247 1.329254 -2.717509 10 1 0 -2.836726 1.431720 -2.294136 11 1 0 -1.246850 2.165430 -2.365996 12 6 0 -1.920811 1.349138 -4.224467 13 1 0 -0.974027 1.349838 -4.737692 14 6 0 -3.038739 1.344973 -4.919289 15 1 0 -3.038739 1.344973 -5.992652 16 1 0 -4.002003 1.344973 -4.442824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073363 0.000000 3 H 1.074661 1.824786 0.000000 4 C 1.316267 2.091952 2.092620 0.000000 5 H 2.072689 2.416193 3.042303 1.076940 0.000000 6 C 2.505451 3.486548 2.763546 1.509084 2.199343 7 H 2.634343 3.705045 2.445866 2.138200 3.073650 8 H 3.225418 4.127548 3.546439 2.138801 2.522809 9 C 3.542503 4.419863 3.829582 2.528904 2.873981 10 H 3.919170 4.629998 4.449008 2.752060 2.668820 11 H 3.441171 4.251225 3.625468 2.741639 3.186012 12 C 4.832784 5.794540 4.917883 3.864510 4.266008 13 H 5.021605 6.044763 4.871675 4.266008 4.876763 14 C 5.936522 6.852355 6.128921 4.832784 5.021605 15 H 6.852355 7.808423 6.946460 5.794540 6.044763 16 H 6.128921 6.946460 6.495755 4.917883 4.871675 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496227 1.084778 0.000000 11 H 2.156585 2.496227 3.040997 1.085560 1.752483 12 C 2.528904 2.752060 2.741639 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073650 14 C 3.542503 3.919170 3.441171 2.505451 2.634343 15 H 4.419863 4.629998 4.251225 3.486548 3.705045 16 H 3.829582 4.449008 3.625468 2.763546 2.445866 11 12 13 14 15 11 H 0.000000 12 C 2.138801 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 4.127548 2.091952 2.416193 1.073363 0.000000 16 H 3.546439 2.092620 3.042303 1.074661 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519370 -0.672486 2.459645 2 1 0 1.519370 -0.672486 3.533008 3 1 0 2.482633 -0.672486 1.983180 4 6 0 0.401441 -0.676652 1.764822 5 1 0 -0.545343 -0.677352 2.278048 6 6 0 0.323878 -0.656768 0.257864 7 1 0 1.317356 -0.759234 -0.165509 8 1 0 -0.272519 -1.492943 -0.093649 9 6 0 -0.323878 0.656768 -0.257864 10 1 0 -1.317356 0.759234 0.165509 11 1 0 0.272519 1.492943 0.093649 12 6 0 -0.401441 0.676652 -1.764822 13 1 0 0.545343 0.677352 -2.278048 14 6 0 -1.519370 0.672486 -2.459645 15 1 0 -1.519370 0.672486 -3.533008 16 1 0 -2.482633 0.672486 -1.983180 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037720 1.3636356 1.3463992 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814073766 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) = -234.609573912 A.U. after 13 cycles Convg = 0.2963D-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 -10.17032 Alpha occ. eigenvalues -- -10.17032 -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 -0.26172 -0.24781 Alpha virt. eigenvalues -- 0.02329 0.03334 0.11080 0.11819 0.13256 Alpha virt. eigenvalues -- 0.15105 0.15609 0.16310 0.19167 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20897 0.24107 0.29669 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48661 0.50992 0.53035 Alpha virt. eigenvalues -- 0.53210 0.54911 0.58120 0.60412 0.60605 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70101 Alpha virt. eigenvalues -- 0.75201 0.76892 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90949 0.91330 0.94478 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97898 1.00191 1.11365 Alpha virt. eigenvalues -- 1.18442 1.19751 1.31214 1.32472 1.34788 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49148 1.60044 1.61906 Alpha virt. eigenvalues -- 1.68256 1.71871 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92661 1.95283 2.00597 2.00696 2.02941 Alpha virt. eigenvalues -- 2.10821 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64055 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94839 4.11910 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 4.993779 0.366707 0.370520 0.696028 -0.049092 -0.032566 2 H 0.366707 0.570526 -0.045735 -0.024956 -0.008981 0.005337 3 H 0.370520 -0.045735 0.575915 -0.035486 0.006649 -0.013606 4 C 0.696028 -0.024956 -0.035486 4.758476 0.368929 0.389192 5 H -0.049092 -0.008981 0.006649 0.368929 0.610560 -0.057367 6 C -0.032566 0.005337 -0.013606 0.389192 -0.057367 5.051576 7 H -0.007217 0.000048 0.007238 -0.037328 0.005546 0.369320 8 H 0.001488 -0.000224 0.000174 -0.031338 -0.002372 0.364653 9 C -0.002431 -0.000112 0.000233 -0.043135 -0.001890 0.355164 10 H 0.000078 0.000005 0.000025 -0.002162 0.003951 -0.038312 11 H 0.002030 -0.000066 0.000100 0.000368 -0.000183 -0.043129 12 C -0.000024 0.000002 -0.000013 0.004241 0.000007 -0.043135 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001890 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002431 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000112 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007217 0.001488 -0.002431 0.000078 0.002030 -0.000024 2 H 0.000048 -0.000224 -0.000112 0.000005 -0.000066 0.000002 3 H 0.007238 0.000174 0.000233 0.000025 0.000100 -0.000013 4 C -0.037328 -0.031338 -0.043135 -0.002162 0.000368 0.004241 5 H 0.005546 -0.002372 -0.001890 0.003951 -0.000183 0.000007 6 C 0.369320 0.364653 0.355164 -0.038312 -0.043129 -0.043135 7 H 0.594867 -0.035793 -0.038312 0.005538 -0.004714 -0.002162 8 H -0.035793 0.592171 -0.043129 -0.004714 0.006384 0.000368 9 C -0.038312 -0.043129 5.051576 0.369320 0.364653 0.389192 10 H 0.005538 -0.004714 0.369320 0.594867 -0.035793 -0.037328 11 H -0.004714 0.006384 0.364653 -0.035793 0.592171 -0.031338 12 C -0.002162 0.000368 0.389192 -0.037328 -0.031338 4.758476 13 H 0.003951 -0.000183 -0.057367 0.005546 -0.002372 0.368929 14 C 0.000078 0.002030 -0.032566 -0.007217 0.001488 0.696028 15 H 0.000005 -0.000066 0.005337 0.000048 -0.000224 -0.024956 16 H 0.000025 0.000100 -0.013606 0.007238 0.000174 -0.035486 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001890 -0.002431 -0.000112 0.000233 7 H 0.003951 0.000078 0.000005 0.000025 8 H -0.000183 0.002030 -0.000066 0.000100 9 C -0.057367 -0.032566 0.005337 -0.013606 10 H 0.005546 -0.007217 0.000048 0.007238 11 H -0.002372 0.001488 -0.000224 0.000174 12 C 0.368929 0.696028 -0.024956 -0.035486 13 H 0.610560 -0.049092 -0.008981 0.006649 14 C -0.049092 4.993779 0.366707 0.370520 15 H -0.008981 0.366707 0.570526 -0.045735 16 H 0.006649 0.370520 -0.045735 0.575915 Mulliken atomic charges: 1 1 C -0.339298 2 H 0.137449 3 H 0.133984 4 C -0.042802 5 H 0.124235 6 C -0.302927 7 H 0.138909 8 H 0.150449 9 C -0.302927 10 H 0.138909 11 H 0.150449 12 C -0.042802 13 H 0.124235 14 C -0.339298 15 H 0.137449 16 H 0.133984 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067865 2 H 0.000000 3 H 0.000000 4 C 0.081434 5 H 0.000000 6 C -0.013568 7 H 0.000000 8 H 0.000000 9 C -0.013568 10 H 0.000000 11 H 0.000000 12 C 0.081434 13 H 0.000000 14 C -0.067865 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1503 YY= -40.8278 ZZ= -37.4138 XY= 0.4843 XZ= -0.9689 YZ= 0.3353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9804 YY= -2.6972 ZZ= 0.7168 XY= 0.4843 XZ= -0.9689 YZ= 0.3353 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= -274.9940 YYYY= -169.6896 ZZZZ= -745.3183 XXXY= 55.5356 XXXZ= -172.1686 YYYX= 67.9990 YYYZ= 129.2054 ZZZX= -169.7020 ZZZY= 107.8934 XXYY= -79.5503 XXZZ= -174.7504 YYZZ= -176.3325 XXYZ= 36.4844 YYXZ= -67.8444 ZZXY= 19.9013 N-N= 2.130814073766D+02 E-N=-9.683621782007D+02 KE= 2.324998340963D+02 Symmetry AG KE= 1.178141587733D+02 Symmetry AU KE= 1.146856753230D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009009960 -0.000053958 0.007259777 2 1 0.000233649 0.000052156 0.010057538 3 1 0.008931950 -0.000038807 -0.004463189 4 6 -0.007747702 -0.001561940 -0.018724897 5 1 -0.008860848 0.000203420 0.005142143 6 6 -0.004383876 0.010964957 0.010136952 7 1 0.007461728 -0.001653945 -0.003228697 8 1 -0.004120174 -0.006666609 -0.003330826 9 6 0.004383876 -0.010964957 -0.010136952 10 1 -0.007461728 0.001653945 0.003228697 11 1 0.004120174 0.006666609 0.003330826 12 6 0.007747702 0.001561940 0.018724897 13 1 0.008860848 -0.000203420 -0.005142143 14 6 -0.009009960 0.000053958 -0.007259777 15 1 -0.000233649 -0.000052156 -0.010057538 16 1 -0.008931950 0.000038807 0.004463189 ------------------------------------------------------------------- Cartesian Forces: Max 0.018724897 RMS 0.007177636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022219595 RMS 0.005310028 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=-4.23784581D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02340102 RMS(Int)= 0.00008233 Iteration 2 RMS(Cart)= 0.00008431 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.01006 0.00000 0.02701 0.02701 2.05537 R2 2.03081 0.00998 0.00000 0.02693 0.02693 2.05775 R3 2.48739 0.02222 0.00000 0.03511 0.03511 2.52249 R4 2.03512 0.01024 0.00000 0.02783 0.02783 2.06295 R5 2.85175 -0.00064 0.00000 -0.00199 -0.00199 2.84976 R6 2.04993 0.00825 0.00000 0.02303 0.02303 2.07296 R7 2.05141 0.00848 0.00000 0.02370 0.02370 2.07512 R8 2.93421 0.00013 0.00000 0.00046 0.00046 2.93468 R9 2.04993 0.00825 0.00000 0.02303 0.02303 2.07296 R10 2.05141 0.00848 0.00000 0.02370 0.02370 2.07512 R11 2.85175 -0.00064 0.00000 -0.00199 -0.00199 2.84976 R12 2.03512 0.01024 0.00000 0.02783 0.02783 2.06295 R13 2.48739 0.02222 0.00000 0.03511 0.03511 2.52249 R14 2.02836 0.01006 0.00000 0.02701 0.02701 2.05537 R15 2.03081 0.00998 0.00000 0.02693 0.02693 2.05775 A1 2.03014 -0.00013 0.00000 -0.00079 -0.00079 2.02935 A2 2.12689 0.00034 0.00000 0.00206 0.00206 2.12895 A3 2.12614 -0.00021 0.00000 -0.00127 -0.00127 2.12487 A4 2.08876 -0.00111 0.00000 -0.00547 -0.00547 2.08329 A5 2.17820 0.00164 0.00000 0.00730 0.00730 2.18550 A6 2.01608 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A7 1.91922 -0.00119 0.00000 -0.00422 -0.00429 1.91494 A8 1.91924 -0.00055 0.00000 -0.00063 -0.00064 1.91860 A9 1.94364 0.00301 0.00000 0.01620 0.01616 1.95980 A10 1.87970 -0.00008 0.00000 -0.00977 -0.00978 1.86992 A11 1.90958 -0.00023 0.00000 0.00247 0.00244 1.91202 A12 1.89112 -0.00106 0.00000 -0.00490 -0.00492 1.88620 A13 1.90958 -0.00023 0.00000 0.00247 0.00244 1.91202 A14 1.89112 -0.00106 0.00000 -0.00490 -0.00492 1.88620 A15 1.94364 0.00301 0.00000 0.01620 0.01616 1.95980 A16 1.87970 -0.00008 0.00000 -0.00977 -0.00978 1.86992 A17 1.91922 -0.00119 0.00000 -0.00422 -0.00429 1.91494 A18 1.91924 -0.00055 0.00000 -0.00063 -0.00064 1.91860 A19 2.01608 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A20 2.17820 0.00164 0.00000 0.00730 0.00730 2.18550 A21 2.08876 -0.00111 0.00000 -0.00547 -0.00547 2.08329 A22 2.12689 0.00034 0.00000 0.00206 0.00206 2.12895 A23 2.12614 -0.00021 0.00000 -0.00127 -0.00127 2.12487 A24 2.03014 -0.00013 0.00000 -0.00079 -0.00079 2.02935 D1 0.00302 -0.00002 0.00000 -0.00004 -0.00004 0.00298 D2 3.12531 -0.00005 0.00000 -0.00199 -0.00198 3.12333 D3 3.14068 -0.00001 0.00000 0.00019 0.00019 3.14088 D4 -0.02021 -0.00005 0.00000 -0.00175 -0.00175 -0.02196 D5 0.11850 0.00061 0.00000 -0.00018 -0.00019 0.11831 D6 2.18550 -0.00056 0.00000 -0.01512 -0.01512 2.17038 D7 -2.00120 -0.00030 0.00000 -0.01120 -0.01118 -2.01238 D8 -3.04167 0.00056 0.00000 -0.00209 -0.00210 -3.04378 D9 -0.97467 -0.00060 0.00000 -0.01703 -0.01703 -0.99171 D10 1.12181 -0.00034 0.00000 -0.01311 -0.01310 1.10872 D11 -1.01629 0.00033 0.00000 0.00700 0.00704 -1.00924 D12 1.02858 -0.00050 0.00000 -0.00609 -0.00606 1.02251 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09673 -0.00082 0.00000 -0.01309 -0.01311 -1.10983 D16 1.01629 -0.00033 0.00000 -0.00700 -0.00704 1.00924 D17 1.09673 0.00082 0.00000 0.01309 0.01311 1.10983 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02858 0.00050 0.00000 0.00609 0.00606 -1.02251 D20 -1.12181 0.00034 0.00000 0.01311 0.01310 -1.10872 D21 2.00120 0.00030 0.00000 0.01120 0.01118 2.01238 D22 3.04167 -0.00056 0.00000 0.00209 0.00210 3.04378 D23 -0.11850 -0.00061 0.00000 0.00018 0.00019 -0.11831 D24 0.97467 0.00060 0.00000 0.01703 0.01703 0.99171 D25 -2.18550 0.00056 0.00000 0.01512 0.01512 -2.17038 D26 -3.12531 0.00005 0.00000 0.00199 0.00198 -3.12333 D27 0.02021 0.00005 0.00000 0.00175 0.00175 0.02196 D28 -0.00302 0.00002 0.00000 0.00004 0.00004 -0.00298 D29 -3.14068 0.00001 0.00000 -0.00019 -0.00019 -3.14088 Item Value Threshold Converged? Maximum Force 0.022220 0.000450 NO RMS Force 0.005310 0.000300 NO Maximum Displacement 0.070898 0.001800 NO RMS Displacement 0.023366 0.001200 NO Predicted change in Energy=-2.145080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017731 -0.009203 0.023232 2 1 0 0.013981 -0.011520 1.110881 3 1 0 0.995791 -0.013687 -0.455422 4 6 0 -1.112081 -0.005275 -0.687626 5 1 0 -2.071822 -0.001507 -0.167415 6 6 0 -1.192182 0.020616 -2.193303 7 1 0 -0.186967 -0.086163 -2.619296 8 1 0 -1.787308 -0.830042 -2.551130 9 6 0 -1.846557 1.324357 -2.725986 10 1 0 -2.851772 1.431136 -2.299994 11 1 0 -1.251431 2.175015 -2.368160 12 6 0 -1.926658 1.350248 -4.231663 13 1 0 -0.966917 1.346480 -4.751875 14 6 0 -3.056470 1.354176 -4.942521 15 1 0 -3.052720 1.356493 -6.030170 16 1 0 -4.034530 1.358660 -4.463867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087657 0.000000 3 H 1.088913 1.848584 0.000000 4 C 1.334844 2.121952 2.120640 0.000000 5 H 2.098246 2.446367 3.081127 1.091667 0.000000 6 C 2.525432 3.517598 2.794393 1.508029 2.208728 7 H 2.651561 3.736331 2.467087 2.143298 3.093794 8 H 3.249505 4.162324 3.578277 2.146816 2.539589 9 C 3.579406 4.468525 3.876179 2.542103 2.890493 10 H 3.963080 4.682719 4.504853 2.773000 2.684899 11 H 3.478553 4.299526 3.674097 2.756315 3.202120 12 C 4.871641 5.844935 4.965986 3.880873 4.285607 13 H 5.060539 6.097395 4.915463 4.285607 4.904606 14 C 5.997351 6.923617 6.198865 4.871641 5.060539 15 H 6.923617 7.891180 7.024645 5.844935 6.097395 16 H 6.198865 7.024645 6.576860 4.965986 4.915463 6 7 8 9 10 6 C 0.000000 7 H 1.096964 0.000000 8 H 1.098104 1.766096 0.000000 9 C 1.552964 2.180639 2.162295 0.000000 10 H 2.180639 3.083072 2.511788 1.096964 0.000000 11 H 2.162295 2.511788 3.057942 1.098104 1.766096 12 C 2.542103 2.773000 2.756315 1.508029 2.143298 13 H 2.890493 2.684899 3.202120 2.208728 3.093794 14 C 3.579406 3.963080 3.478553 2.525432 2.651561 15 H 4.468525 4.682719 4.299526 3.517598 3.736331 16 H 3.876179 4.504853 3.674097 2.794393 2.467087 11 12 13 14 15 11 H 0.000000 12 C 2.146816 0.000000 13 H 2.539589 1.091667 0.000000 14 C 3.249505 1.334844 2.098246 0.000000 15 H 4.162324 2.121952 2.446367 1.087657 0.000000 16 H 3.578277 2.120640 3.081127 1.088913 1.848584 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 1.537100 -0.681689 2.482877 2 1 0 1.533350 -0.684007 3.570525 3 1 0 2.515160 -0.686173 2.004222 4 6 0 0.407289 -0.677761 1.772018 5 1 0 -0.552452 -0.673994 2.292230 6 6 0 0.327187 -0.651871 0.266341 7 1 0 1.332402 -0.758650 -0.159651 8 1 0 -0.267938 -1.502528 -0.091485 9 6 0 -0.327187 0.651871 -0.266341 10 1 0 -1.332402 0.758650 0.159651 11 1 0 0.267938 1.502528 0.091485 12 6 0 -0.407289 0.677761 -1.772018 13 1 0 0.552452 0.673994 -2.292230 14 6 0 -1.537100 0.681689 -2.482877 15 1 0 -1.533350 0.684007 -3.570525 16 1 0 -2.515160 0.686173 -2.004222 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8631362 1.3407436 1.3226566 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 211.4152223248 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) = -234.611624946 A.U. after 11 cycles Convg = 0.3120D-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 -0.001144136 -0.000081608 -0.000090607 2 1 -0.000294912 -0.000143874 -0.000511729 3 1 -0.000408046 0.000054442 -0.000168307 4 6 0.001141339 -0.000073156 -0.001722583 5 1 0.000342283 0.000186559 0.000666326 6 6 -0.000694796 0.002560331 0.002442448 7 1 0.000248687 -0.000324138 -0.000467782 8 1 0.000152393 -0.000739601 -0.000260372 9 6 0.000694796 -0.002560331 -0.002442448 10 1 -0.000248687 0.000324138 0.000467782 11 1 -0.000152393 0.000739601 0.000260372 12 6 -0.001141339 0.000073156 0.001722583 13 1 -0.000342283 -0.000186559 -0.000666326 14 6 0.001144136 0.000081608 0.000090607 15 1 0.000294912 0.000143874 0.000511729 16 1 0.000408046 -0.000054442 0.000168307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002560331 RMS 0.000930722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976734 RMS 0.000580605 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.11D-01 DXMaxT set to 3.32D-01 Eigenvalues --- 0.00230 0.00644 0.00646 0.01711 0.01711 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04085 Eigenvalues --- 0.04087 0.05356 0.05416 0.09244 0.09255 Eigenvalues --- 0.12788 0.12807 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21827 0.21955 Eigenvalues --- 0.22001 0.22003 0.27331 0.30822 0.31443 Eigenvalues --- 0.34865 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36370 0.36647 0.36699 0.36808 0.37731 Eigenvalues --- 0.62871 0.670951000.000001000.000001000.00000 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=-9.61770506D-05. Quartic linear search produced a step of -0.01790. Iteration 1 RMS(Cart)= 0.00830756 RMS(Int)= 0.00003071 Iteration 2 RMS(Cart)= 0.00004223 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 -0.00051 -0.00048 -0.00034 -0.00082 2.05455 R2 2.05775 -0.00029 -0.00048 0.00023 -0.00025 2.05750 R3 2.52249 -0.00198 -0.00063 -0.00175 -0.00238 2.52011 R4 2.06295 0.00002 -0.00050 0.00110 0.00060 2.06355 R5 2.84976 -0.00185 0.00004 -0.00584 -0.00581 2.84395 R6 2.07296 0.00045 -0.00041 0.00211 0.00169 2.07466 R7 2.07512 0.00057 -0.00042 0.00249 0.00207 2.07718 R8 2.93468 -0.00151 -0.00001 -0.00538 -0.00539 2.92929 R9 2.07296 0.00045 -0.00041 0.00211 0.00169 2.07466 R10 2.07512 0.00057 -0.00042 0.00249 0.00207 2.07718 R11 2.84976 -0.00185 0.00004 -0.00584 -0.00581 2.84395 R12 2.06295 0.00002 -0.00050 0.00110 0.00060 2.06355 R13 2.52249 -0.00198 -0.00063 -0.00175 -0.00238 2.52011 R14 2.05537 -0.00051 -0.00048 -0.00034 -0.00082 2.05455 R15 2.05775 -0.00029 -0.00048 0.00023 -0.00025 2.05750 A1 2.02935 0.00043 0.00001 0.00261 0.00263 2.03198 A2 2.12895 -0.00019 -0.00004 -0.00107 -0.00110 2.12785 A3 2.12487 -0.00025 0.00002 -0.00155 -0.00153 2.12334 A4 2.08329 -0.00078 0.00010 -0.00493 -0.00483 2.07846 A5 2.18550 0.00002 -0.00013 0.00039 0.00026 2.18576 A6 2.01421 0.00075 0.00003 0.00459 0.00462 2.01884 A7 1.91494 0.00004 0.00008 0.00135 0.00142 1.91636 A8 1.91860 -0.00022 0.00001 -0.00120 -0.00119 1.91741 A9 1.95980 0.00038 -0.00029 0.00345 0.00316 1.96296 A10 1.86992 -0.00024 0.00018 -0.00544 -0.00527 1.86465 A11 1.91202 -0.00010 -0.00004 0.00028 0.00023 1.91225 A12 1.88620 0.00012 0.00009 0.00113 0.00122 1.88742 A13 1.91202 -0.00010 -0.00004 0.00028 0.00023 1.91225 A14 1.88620 0.00012 0.00009 0.00113 0.00122 1.88742 A15 1.95980 0.00038 -0.00029 0.00345 0.00316 1.96296 A16 1.86992 -0.00024 0.00018 -0.00544 -0.00527 1.86465 A17 1.91494 0.00004 0.00008 0.00135 0.00142 1.91636 A18 1.91860 -0.00022 0.00001 -0.00120 -0.00119 1.91741 A19 2.01421 0.00075 0.00003 0.00459 0.00462 2.01884 A20 2.18550 0.00002 -0.00013 0.00039 0.00026 2.18576 A21 2.08329 -0.00078 0.00010 -0.00493 -0.00483 2.07846 A22 2.12895 -0.00019 -0.00004 -0.00107 -0.00110 2.12785 A23 2.12487 -0.00025 0.00002 -0.00155 -0.00153 2.12334 A24 2.02935 0.00043 0.00001 0.00261 0.00263 2.03198 D1 0.00298 0.00010 0.00000 0.00239 0.00239 0.00537 D2 3.12333 0.00017 0.00004 0.00582 0.00585 3.12918 D3 3.14088 0.00002 0.00000 -0.00020 -0.00020 3.14068 D4 -0.02196 0.00009 0.00003 0.00324 0.00327 -0.01869 D5 0.11831 0.00006 0.00000 -0.01294 -0.01294 0.10538 D6 2.17038 -0.00034 0.00027 -0.01948 -0.01921 2.15118 D7 -2.01238 -0.00009 0.00020 -0.01659 -0.01640 -2.02878 D8 -3.04378 0.00011 0.00004 -0.00972 -0.00968 -3.05346 D9 -0.99171 -0.00029 0.00030 -0.01626 -0.01595 -1.00766 D10 1.10872 -0.00004 0.00023 -0.01338 -0.01314 1.09557 D11 -1.00924 0.00023 -0.00013 0.00426 0.00413 -1.00512 D12 1.02251 -0.00005 0.00011 -0.00145 -0.00134 1.02117 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10983 -0.00027 0.00023 -0.00571 -0.00547 -1.11531 D16 1.00924 -0.00023 0.00013 -0.00426 -0.00413 1.00512 D17 1.10983 0.00027 -0.00023 0.00571 0.00547 1.11531 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02251 0.00005 -0.00011 0.00145 0.00134 -1.02117 D20 -1.10872 0.00004 -0.00023 0.01338 0.01314 -1.09557 D21 2.01238 0.00009 -0.00020 0.01659 0.01640 2.02878 D22 3.04378 -0.00011 -0.00004 0.00972 0.00968 3.05346 D23 -0.11831 -0.00006 0.00000 0.01294 0.01294 -0.10538 D24 0.99171 0.00029 -0.00030 0.01626 0.01595 1.00766 D25 -2.17038 0.00034 -0.00027 0.01948 0.01921 -2.15118 D26 -3.12333 -0.00017 -0.00004 -0.00582 -0.00585 -3.12918 D27 0.02196 -0.00009 -0.00003 -0.00324 -0.00327 0.01869 D28 -0.00298 -0.00010 0.00000 -0.00239 -0.00239 -0.00537 D29 -3.14088 -0.00002 0.00000 0.00020 0.00020 -3.14068 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.023482 0.001800 NO RMS Displacement 0.008309 0.001200 NO Predicted change in Energy=-4.954927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017718 -0.011905 0.023517 2 1 0 0.011398 -0.018066 1.110705 3 1 0 0.995460 -0.022515 -0.455392 4 6 0 -1.110101 0.000838 -0.688041 5 1 0 -2.068193 0.010342 -0.164209 6 6 0 -1.188406 0.025281 -2.190759 7 1 0 -0.182033 -0.077544 -2.617301 8 1 0 -1.774882 -0.832954 -2.548133 9 6 0 -1.850333 1.319692 -2.728530 10 1 0 -2.856706 1.422517 -2.301988 11 1 0 -1.263857 2.177926 -2.371156 12 6 0 -1.928638 1.344135 -4.231249 13 1 0 -0.970546 1.334631 -4.755080 14 6 0 -3.056457 1.356878 -4.942807 15 1 0 -3.050137 1.363039 -6.029994 16 1 0 -4.034199 1.367488 -4.463897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087223 0.000000 3 H 1.088782 1.849610 0.000000 4 C 1.333587 2.119812 2.118504 0.000000 5 H 2.094460 2.439449 3.077635 1.091984 0.000000 6 C 2.521733 3.512986 2.789812 1.504956 2.209333 7 H 2.649176 3.733495 2.462392 2.142312 3.095639 8 H 3.240513 4.152340 3.565273 2.144082 2.545638 9 C 3.582811 4.471618 3.881652 2.539866 2.887491 10 H 3.965836 4.684845 4.509680 2.770672 2.680688 11 H 3.488876 4.309526 3.690069 2.756127 3.196247 12 C 4.871363 5.844296 4.967412 3.876696 4.282440 13 H 5.062096 6.099298 4.918775 4.282440 4.902516 14 C 5.999041 6.924392 6.201423 4.871363 5.062096 15 H 6.924392 7.891136 7.025867 5.844296 6.099298 16 H 6.201423 7.025867 6.580099 4.967412 4.918775 6 7 8 9 10 6 C 0.000000 7 H 1.097860 0.000000 8 H 1.099198 1.764255 0.000000 9 C 1.550112 2.178960 2.161508 0.000000 10 H 2.178960 3.082772 2.513579 1.097860 0.000000 11 H 2.161508 2.513579 3.059063 1.099198 1.764255 12 C 2.539866 2.770672 2.756127 1.504956 2.142312 13 H 2.887491 2.680688 3.196247 2.209333 3.095639 14 C 3.582811 3.965836 3.488876 2.521733 2.649176 15 H 4.471618 4.684845 4.309526 3.512986 3.733495 16 H 3.881652 4.509680 3.690069 2.789812 2.462392 11 12 13 14 15 11 H 0.000000 12 C 2.144082 0.000000 13 H 2.545638 1.091984 0.000000 14 C 3.240513 1.333587 2.094460 0.000000 15 H 4.152340 2.119812 2.439449 1.087223 0.000000 16 H 3.565273 2.118504 3.077635 1.088782 1.849610 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 1.537088 -0.684391 2.483162 2 1 0 1.530767 -0.690553 3.570349 3 1 0 2.514830 -0.695001 2.004253 4 6 0 0.409268 -0.671649 1.771604 5 1 0 -0.548823 -0.662145 2.295435 6 6 0 0.330964 -0.647206 0.268886 7 1 0 1.337336 -0.750031 -0.157657 8 1 0 -0.255512 -1.505440 -0.088488 9 6 0 -0.330964 0.647206 -0.268886 10 1 0 -1.337336 0.750031 0.157657 11 1 0 0.255512 1.505440 0.088488 12 6 0 -0.409268 0.671649 -1.771604 13 1 0 0.548823 0.662145 -2.295435 14 6 0 -1.537088 0.684391 -2.483162 15 1 0 -1.530767 0.690553 -3.570349 16 1 0 -2.514830 0.695001 -2.004253 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9994635 1.3410223 1.3222251 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 211.5665167557 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) = -234.611689994 A.U. after 9 cycles Convg = 0.5969D-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 0.000053577 -0.000177913 0.000235207 2 1 -0.000065688 -0.000019472 -0.000242608 3 1 -0.000190902 0.000060221 0.000038723 4 6 0.000110095 -0.000093495 -0.000429313 5 1 0.000192577 0.000153660 0.000084244 6 6 -0.000314068 0.000877705 0.000600035 7 1 -0.000041191 -0.000100947 -0.000036595 8 1 0.000141884 -0.000193525 -0.000082506 9 6 0.000314068 -0.000877705 -0.000600035 10 1 0.000041191 0.000100947 0.000036595 11 1 -0.000141884 0.000193525 0.000082506 12 6 -0.000110095 0.000093495 0.000429313 13 1 -0.000192577 -0.000153660 -0.000084244 14 6 -0.000053577 0.000177913 -0.000235207 15 1 0.000065688 0.000019472 0.000242608 16 1 0.000190902 -0.000060221 -0.000038723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877705 RMS 0.000271922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000398488 RMS 0.000139434 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= 1.31D+00 RLast= 5.63D-02 DXMaxT set to 3.32D-01 Eigenvalues --- 0.00230 0.00486 0.00646 0.01701 0.01705 Eigenvalues --- 0.03143 0.03196 0.03196 0.03217 0.04055 Eigenvalues --- 0.04056 0.04965 0.05404 0.09181 0.09294 Eigenvalues --- 0.12815 0.12887 0.15514 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16032 0.21236 0.21947 Eigenvalues --- 0.22000 0.22027 0.27149 0.31443 0.31714 Eigenvalues --- 0.35045 0.35331 0.35423 0.35474 0.36367 Eigenvalues --- 0.36429 0.36647 0.36712 0.36808 0.37339 Eigenvalues --- 0.62871 0.681001000.000001000.000001000.00000 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=-1.40098758D-05. Quartic linear search produced a step of 0.47746. Iteration 1 RMS(Cart)= 0.01033893 RMS(Int)= 0.00003820 Iteration 2 RMS(Cart)= 0.00005393 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05455 -0.00024 -0.00039 -0.00041 -0.00080 2.05376 R2 2.05750 -0.00019 -0.00012 -0.00040 -0.00051 2.05698 R3 2.52011 -0.00016 -0.00113 0.00082 -0.00031 2.51980 R4 2.06355 -0.00013 0.00029 -0.00043 -0.00014 2.06341 R5 2.84395 -0.00031 -0.00277 0.00048 -0.00229 2.84166 R6 2.07466 -0.00001 0.00081 -0.00037 0.00044 2.07509 R7 2.07718 0.00010 0.00099 -0.00003 0.00096 2.07815 R8 2.92929 -0.00040 -0.00257 -0.00032 -0.00289 2.92639 R9 2.07466 -0.00001 0.00081 -0.00037 0.00044 2.07509 R10 2.07718 0.00010 0.00099 -0.00003 0.00096 2.07815 R11 2.84395 -0.00031 -0.00277 0.00048 -0.00229 2.84166 R12 2.06355 -0.00013 0.00029 -0.00043 -0.00014 2.06341 R13 2.52011 -0.00016 -0.00113 0.00082 -0.00031 2.51980 R14 2.05455 -0.00024 -0.00039 -0.00041 -0.00080 2.05376 R15 2.05750 -0.00019 -0.00012 -0.00040 -0.00051 2.05698 A1 2.03198 0.00008 0.00125 -0.00015 0.00111 2.03309 A2 2.12785 -0.00006 -0.00053 -0.00019 -0.00072 2.12713 A3 2.12334 -0.00002 -0.00073 0.00035 -0.00038 2.12296 A4 2.07846 -0.00024 -0.00231 -0.00046 -0.00277 2.07569 A5 2.18576 0.00016 0.00012 0.00106 0.00119 2.18695 A6 2.01884 0.00009 0.00221 -0.00060 0.00161 2.02045 A7 1.91636 -0.00011 0.00068 -0.00100 -0.00033 1.91603 A8 1.91741 -0.00010 -0.00057 -0.00007 -0.00064 1.91677 A9 1.96296 0.00032 0.00151 0.00204 0.00354 1.96650 A10 1.86465 -0.00007 -0.00252 -0.00134 -0.00386 1.86079 A11 1.91225 -0.00003 0.00011 0.00039 0.00049 1.91274 A12 1.88742 -0.00004 0.00058 -0.00017 0.00041 1.88783 A13 1.91225 -0.00003 0.00011 0.00039 0.00049 1.91274 A14 1.88742 -0.00004 0.00058 -0.00017 0.00041 1.88783 A15 1.96296 0.00032 0.00151 0.00204 0.00354 1.96650 A16 1.86465 -0.00007 -0.00252 -0.00134 -0.00386 1.86079 A17 1.91636 -0.00011 0.00068 -0.00100 -0.00033 1.91603 A18 1.91741 -0.00010 -0.00057 -0.00007 -0.00064 1.91677 A19 2.01884 0.00009 0.00221 -0.00060 0.00161 2.02045 A20 2.18576 0.00016 0.00012 0.00106 0.00119 2.18695 A21 2.07846 -0.00024 -0.00231 -0.00046 -0.00277 2.07569 A22 2.12785 -0.00006 -0.00053 -0.00019 -0.00072 2.12713 A23 2.12334 -0.00002 -0.00073 0.00035 -0.00038 2.12296 A24 2.03198 0.00008 0.00125 -0.00015 0.00111 2.03309 D1 0.00537 0.00002 0.00114 -0.00029 0.00086 0.00623 D2 3.12918 0.00003 0.00279 -0.00013 0.00267 3.13185 D3 3.14068 0.00005 -0.00009 0.00196 0.00187 -3.14064 D4 -0.01869 0.00006 0.00156 0.00212 0.00368 -0.01502 D5 0.10538 0.00002 -0.00618 -0.01041 -0.01658 0.08879 D6 2.15118 -0.00018 -0.00917 -0.01267 -0.02184 2.12933 D7 -2.02878 -0.00008 -0.00783 -0.01158 -0.01942 -2.04820 D8 -3.05346 0.00004 -0.00462 -0.01025 -0.01487 -3.06833 D9 -1.00766 -0.00017 -0.00762 -0.01252 -0.02013 -1.02779 D10 1.09557 -0.00007 -0.00628 -0.01143 -0.01770 1.07787 D11 -1.00512 0.00006 0.00197 0.00039 0.00236 -1.00276 D12 1.02117 -0.00006 -0.00064 -0.00110 -0.00174 1.01943 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11531 -0.00011 -0.00261 -0.00148 -0.00410 -1.11941 D16 1.00512 -0.00006 -0.00197 -0.00039 -0.00236 1.00276 D17 1.11531 0.00011 0.00261 0.00148 0.00410 1.11941 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02117 0.00006 0.00064 0.00110 0.00174 -1.01943 D20 -1.09557 0.00007 0.00628 0.01143 0.01770 -1.07787 D21 2.02878 0.00008 0.00783 0.01158 0.01942 2.04820 D22 3.05346 -0.00004 0.00462 0.01025 0.01487 3.06833 D23 -0.10538 -0.00002 0.00618 0.01041 0.01658 -0.08879 D24 1.00766 0.00017 0.00762 0.01252 0.02013 1.02779 D25 -2.15118 0.00018 0.00917 0.01267 0.02184 -2.12933 D26 -3.12918 -0.00003 -0.00279 0.00013 -0.00267 -3.13185 D27 0.01869 -0.00006 -0.00156 -0.00212 -0.00368 0.01502 D28 -0.00537 -0.00002 -0.00114 0.00029 -0.00086 -0.00623 D29 -3.14068 -0.00005 0.00009 -0.00196 -0.00187 3.14064 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.027869 0.001800 NO RMS Displacement 0.010332 0.001200 NO Predicted change in Energy=-1.478348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020049 -0.017228 0.026887 2 1 0 0.011008 -0.024493 1.113625 3 1 0 0.998078 -0.035130 -0.450598 4 6 0 -1.106236 0.006379 -0.686512 5 1 0 -2.063578 0.024681 -0.161702 6 6 0 -1.183469 0.029872 -2.188087 7 1 0 -0.175798 -0.066875 -2.613580 8 1 0 -1.760135 -0.835643 -2.545433 9 6 0 -1.855270 1.315101 -2.731202 10 1 0 -2.862941 1.411848 -2.305709 11 1 0 -1.278605 2.180616 -2.373856 12 6 0 -1.932503 1.338593 -4.232777 13 1 0 -0.975161 1.320292 -4.757587 14 6 0 -3.058788 1.362201 -4.946176 15 1 0 -3.049747 1.369466 -6.032914 16 1 0 -4.036817 1.380103 -4.468691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086801 0.000000 3 H 1.088509 1.849652 0.000000 4 C 1.333421 2.118887 2.117903 0.000000 5 H 2.092563 2.435731 3.075837 1.091909 0.000000 6 C 2.521266 3.511557 2.789666 1.503744 2.209266 7 H 2.648185 3.732125 2.461195 2.141185 3.095772 8 H 3.233525 4.145313 3.554840 2.142936 2.552335 9 C 3.591514 4.478862 3.894338 2.540583 2.882864 10 H 3.974279 4.691962 4.521354 2.771851 2.675814 11 H 3.504367 4.322978 3.713722 2.757562 3.187141 12 C 4.878058 5.849724 4.977981 3.877308 4.279860 13 H 5.066616 6.103451 4.927575 4.279860 4.897491 14 C 6.009443 6.933092 6.214572 4.878058 5.066616 15 H 6.933092 7.898378 7.037047 5.849724 6.103451 16 H 6.214572 7.037047 6.595310 4.977981 4.927575 6 7 8 9 10 6 C 0.000000 7 H 1.098092 0.000000 8 H 1.099708 1.762320 0.000000 9 C 1.548581 2.178146 2.160847 0.000000 10 H 2.178146 3.082555 2.514929 1.098092 0.000000 11 H 2.160847 2.514929 3.059270 1.099708 1.762320 12 C 2.540583 2.771851 2.757562 1.503744 2.141185 13 H 2.882864 2.675814 3.187141 2.209266 3.095772 14 C 3.591514 3.974279 3.504367 2.521266 2.648185 15 H 4.478862 4.691962 4.322978 3.511557 3.732125 16 H 3.894338 4.521354 3.713722 2.789666 2.461195 11 12 13 14 15 11 H 0.000000 12 C 2.142936 0.000000 13 H 2.552335 1.091909 0.000000 14 C 3.233525 1.333421 2.092563 0.000000 15 H 4.145313 2.118887 2.435731 1.086801 0.000000 16 H 3.554840 2.117903 3.075837 1.088509 1.849652 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 1.539418 -0.689715 2.486531 2 1 0 1.530378 -0.696980 3.573270 3 1 0 2.517447 -0.707616 2.009046 4 6 0 0.413134 -0.666107 1.773133 5 1 0 -0.544208 -0.647805 2.297943 6 6 0 0.335901 -0.642614 0.271558 7 1 0 1.343572 -0.739361 -0.153936 8 1 0 -0.240765 -1.508130 -0.085789 9 6 0 -0.335901 0.642614 -0.271558 10 1 0 -1.343572 0.739361 0.153936 11 1 0 0.240765 1.508130 0.085789 12 6 0 -0.413134 0.666107 -1.773133 13 1 0 0.544208 0.647805 -2.297943 14 6 0 -1.539418 0.689715 -2.486531 15 1 0 -1.530378 0.696980 -3.573270 16 1 0 -2.517447 0.707616 -2.009046 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1509409 1.3377843 1.3182569 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 211.5488200225 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) = -234.611707204 A.U. after 9 cycles Convg = 0.6596D-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 0.000132953 -0.000064678 -0.000050304 2 1 0.000013031 -0.000017684 0.000024126 3 1 0.000019564 0.000010299 0.000042572 4 6 -0.000109523 0.000087573 0.000278331 5 1 -0.000017875 0.000062890 -0.000088473 6 6 0.000011209 -0.000126246 -0.000398930 7 1 -0.000037997 0.000054819 0.000064134 8 1 0.000023912 0.000019423 0.000068511 9 6 -0.000011209 0.000126246 0.000398930 10 1 0.000037997 -0.000054819 -0.000064134 11 1 -0.000023912 -0.000019423 -0.000068511 12 6 0.000109523 -0.000087573 -0.000278331 13 1 0.000017875 -0.000062890 0.000088473 14 6 -0.000132953 0.000064678 0.000050304 15 1 -0.000013031 0.000017684 -0.000024126 16 1 -0.000019564 -0.000010299 -0.000042572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398930 RMS 0.000116620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201874 RMS 0.000056902 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= 1.16D+00 RLast= 6.59D-02 DXMaxT set to 3.32D-01 Eigenvalues --- 0.00230 0.00335 0.00646 0.01691 0.01702 Eigenvalues --- 0.03123 0.03196 0.03196 0.03220 0.04026 Eigenvalues --- 0.04030 0.05393 0.05415 0.09190 0.09334 Eigenvalues --- 0.12842 0.12912 0.15928 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16817 0.21789 0.21942 Eigenvalues --- 0.22000 0.22029 0.27158 0.31443 0.33499 Eigenvalues --- 0.35249 0.35331 0.35423 0.35702 0.36367 Eigenvalues --- 0.36492 0.36647 0.36735 0.36808 0.37482 Eigenvalues --- 0.62871 0.695061000.000001000.000001000.00000 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=-3.33717449D-06. Quartic linear search produced a step of 0.21000. Iteration 1 RMS(Cart)= 0.00521766 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05376 0.00002 -0.00017 0.00013 -0.00004 2.05372 R2 2.05698 0.00000 -0.00011 0.00006 -0.00005 2.05694 R3 2.51980 0.00015 -0.00007 0.00016 0.00009 2.51989 R4 2.06341 -0.00003 -0.00003 0.00001 -0.00002 2.06338 R5 2.84166 0.00020 -0.00048 0.00054 0.00006 2.84173 R6 2.07509 -0.00006 0.00009 -0.00009 0.00000 2.07509 R7 2.07815 -0.00005 0.00020 -0.00009 0.00011 2.07826 R8 2.92639 -0.00001 -0.00061 -0.00016 -0.00077 2.92563 R9 2.07509 -0.00006 0.00009 -0.00009 0.00000 2.07509 R10 2.07815 -0.00005 0.00020 -0.00009 0.00011 2.07826 R11 2.84166 0.00020 -0.00048 0.00054 0.00006 2.84173 R12 2.06341 -0.00003 -0.00003 0.00001 -0.00002 2.06338 R13 2.51980 0.00015 -0.00007 0.00016 0.00009 2.51989 R14 2.05376 0.00002 -0.00017 0.00013 -0.00004 2.05372 R15 2.05698 0.00000 -0.00011 0.00006 -0.00005 2.05694 A1 2.03309 -0.00004 0.00023 -0.00021 0.00002 2.03311 A2 2.12713 -0.00002 -0.00015 -0.00014 -0.00029 2.12683 A3 2.12296 0.00006 -0.00008 0.00035 0.00027 2.12323 A4 2.07569 0.00010 -0.00058 0.00063 0.00004 2.07573 A5 2.18695 0.00000 0.00025 -0.00012 0.00013 2.18708 A6 2.02045 -0.00009 0.00034 -0.00049 -0.00015 2.02029 A7 1.91603 -0.00001 -0.00007 -0.00011 -0.00018 1.91585 A8 1.91677 -0.00001 -0.00013 -0.00033 -0.00047 1.91630 A9 1.96650 -0.00004 0.00074 -0.00048 0.00026 1.96676 A10 1.86079 0.00002 -0.00081 0.00057 -0.00024 1.86055 A11 1.91274 0.00002 0.00010 0.00015 0.00025 1.91299 A12 1.88783 0.00003 0.00009 0.00027 0.00036 1.88819 A13 1.91274 0.00002 0.00010 0.00015 0.00025 1.91299 A14 1.88783 0.00003 0.00009 0.00027 0.00036 1.88819 A15 1.96650 -0.00004 0.00074 -0.00048 0.00026 1.96676 A16 1.86079 0.00002 -0.00081 0.00057 -0.00024 1.86055 A17 1.91603 -0.00001 -0.00007 -0.00011 -0.00018 1.91585 A18 1.91677 -0.00001 -0.00013 -0.00033 -0.00047 1.91630 A19 2.02045 -0.00009 0.00034 -0.00049 -0.00015 2.02029 A20 2.18695 0.00000 0.00025 -0.00012 0.00013 2.18708 A21 2.07569 0.00010 -0.00058 0.00063 0.00004 2.07573 A22 2.12713 -0.00002 -0.00015 -0.00014 -0.00029 2.12683 A23 2.12296 0.00006 -0.00008 0.00035 0.00027 2.12323 A24 2.03309 -0.00004 0.00023 -0.00021 0.00002 2.03311 D1 0.00623 0.00001 0.00018 0.00017 0.00035 0.00658 D2 3.13185 0.00003 0.00056 0.00170 0.00226 3.13411 D3 -3.14064 0.00000 0.00039 -0.00045 -0.00006 -3.14069 D4 -0.01502 0.00002 0.00077 0.00108 0.00185 -0.01316 D5 0.08879 -0.00005 -0.00348 -0.00638 -0.00987 0.07892 D6 2.12933 -0.00004 -0.00459 -0.00596 -0.01054 2.11879 D7 -2.04820 -0.00004 -0.00408 -0.00616 -0.01024 -2.05844 D8 -3.06833 -0.00003 -0.00312 -0.00488 -0.00801 -3.07633 D9 -1.02779 -0.00002 -0.00423 -0.00446 -0.00868 -1.03647 D10 1.07787 -0.00002 -0.00372 -0.00466 -0.00838 1.06949 D11 -1.00276 -0.00002 0.00050 -0.00037 0.00013 -1.00263 D12 1.01943 0.00002 -0.00037 0.00054 0.00017 1.01961 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11941 0.00005 -0.00086 0.00090 0.00004 -1.11936 D16 1.00276 0.00002 -0.00050 0.00037 -0.00013 1.00263 D17 1.11941 -0.00005 0.00086 -0.00090 -0.00004 1.11936 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01943 -0.00002 0.00037 -0.00054 -0.00017 -1.01961 D20 -1.07787 0.00002 0.00372 0.00466 0.00838 -1.06949 D21 2.04820 0.00004 0.00408 0.00616 0.01024 2.05844 D22 3.06833 0.00003 0.00312 0.00488 0.00801 3.07633 D23 -0.08879 0.00005 0.00348 0.00638 0.00987 -0.07892 D24 1.02779 0.00002 0.00423 0.00446 0.00868 1.03647 D25 -2.12933 0.00004 0.00459 0.00596 0.01054 -2.11879 D26 -3.13185 -0.00003 -0.00056 -0.00170 -0.00226 -3.13411 D27 0.01502 -0.00002 -0.00077 -0.00108 -0.00185 0.01316 D28 -0.00623 -0.00001 -0.00018 -0.00017 -0.00035 -0.00658 D29 3.14064 0.00000 -0.00039 0.00045 0.00006 3.14069 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.013944 0.001800 NO RMS Displacement 0.005216 0.001200 NO Predicted change in Energy=-2.204797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021302 -0.019577 0.028448 2 1 0 0.011193 -0.027640 1.115152 3 1 0 0.999653 -0.041829 -0.448134 4 6 0 -1.104437 0.009584 -0.685696 5 1 0 -2.062038 0.032060 -0.161547 6 6 0 -1.180819 0.031815 -2.187367 7 1 0 -0.172404 -0.060967 -2.611983 8 1 0 -1.753123 -0.836917 -2.544105 9 6 0 -1.857920 1.313158 -2.731922 10 1 0 -2.866335 1.405940 -2.307306 11 1 0 -1.285616 2.181890 -2.375185 12 6 0 -1.934302 1.335388 -4.233593 13 1 0 -0.976701 1.312913 -4.757742 14 6 0 -3.060041 1.364550 -4.947737 15 1 0 -3.049932 1.372613 -6.034441 16 1 0 -4.038392 1.386802 -4.471155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086780 0.000000 3 H 1.088484 1.849626 0.000000 4 C 1.333470 2.118743 2.118083 0.000000 5 H 2.092623 2.435531 3.075963 1.091896 0.000000 6 C 2.521423 3.511561 2.790128 1.503777 2.209184 7 H 2.647850 3.731803 2.460960 2.141085 3.095805 8 H 3.230272 4.142209 3.550075 2.142671 2.554825 9 C 3.595456 4.482332 3.900949 2.540488 2.879184 10 H 3.978228 4.695587 4.527518 2.771951 2.671839 11 H 3.511687 4.329687 3.725709 2.757918 3.181948 12 C 4.881118 5.852510 4.983424 3.877371 4.277446 13 H 5.067461 6.104416 4.930925 4.277446 4.893215 14 C 6.014392 6.937528 6.221370 4.881118 5.067461 15 H 6.937528 7.902397 7.043196 5.852510 6.104416 16 H 6.221370 7.043196 6.603604 4.983424 4.930925 6 7 8 9 10 6 C 0.000000 7 H 1.098093 0.000000 8 H 1.099768 1.762209 0.000000 9 C 1.548174 2.177974 2.160805 0.000000 10 H 2.177974 3.082517 2.515099 1.098093 0.000000 11 H 2.160805 2.515099 3.059460 1.099768 1.762209 12 C 2.540488 2.771951 2.757918 1.503777 2.141085 13 H 2.879184 2.671839 3.181948 2.209184 3.095805 14 C 3.595456 3.978228 3.511687 2.521423 2.647850 15 H 4.482332 4.695587 4.329687 3.511561 3.731803 16 H 3.900949 4.527518 3.725709 2.790128 2.460960 11 12 13 14 15 11 H 0.000000 12 C 2.142671 0.000000 13 H 2.554825 1.091896 0.000000 14 C 3.230272 1.333470 2.092623 0.000000 15 H 4.142209 2.118743 2.435531 1.086780 0.000000 16 H 3.550075 2.118083 3.075963 1.088484 1.849626 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 1.540671 -0.692064 2.488093 2 1 0 1.530563 -0.700126 3.574796 3 1 0 2.519023 -0.714315 2.011510 4 6 0 0.414932 -0.662902 1.773948 5 1 0 -0.542669 -0.640426 2.298098 6 6 0 0.338551 -0.640671 0.272277 7 1 0 1.346966 -0.733453 -0.152338 8 1 0 -0.233753 -1.509404 -0.084460 9 6 0 -0.338551 0.640671 -0.272277 10 1 0 -1.346966 0.733453 0.152338 11 1 0 0.233753 1.509404 0.084460 12 6 0 -0.414932 0.662902 -1.773948 13 1 0 0.542669 0.640426 -2.298098 14 6 0 -1.540671 0.692064 -2.488093 15 1 0 -1.530563 0.700126 -3.574796 16 1 0 -2.519023 0.714315 -2.011510 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2150846 1.3363151 1.3163812 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 211.5230048716 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) = -234.611710208 A.U. after 8 cycles Convg = 0.4627D-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 0.000040205 -0.000047132 -0.000061454 2 1 0.000028400 0.000016875 0.000041484 3 1 0.000020408 0.000007412 0.000024150 4 6 -0.000030336 0.000009199 0.000273875 5 1 -0.000022907 0.000045420 -0.000072614 6 6 0.000053831 -0.000176904 -0.000318972 7 1 -0.000035070 0.000045575 0.000055908 8 1 -0.000002279 0.000044007 0.000059626 9 6 -0.000053831 0.000176904 0.000318972 10 1 0.000035070 -0.000045575 -0.000055908 11 1 0.000002279 -0.000044007 -0.000059626 12 6 0.000030336 -0.000009199 -0.000273875 13 1 0.000022907 -0.000045420 0.000072614 14 6 -0.000040205 0.000047132 0.000061454 15 1 -0.000028400 -0.000016875 -0.000041484 16 1 -0.000020408 -0.000007412 -0.000024150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318972 RMS 0.000100669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201592 RMS 0.000048353 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= 3.26D-02 DXMaxT set to 3.32D-01 Eigenvalues --- 0.00230 0.00232 0.00646 0.01702 0.01744 Eigenvalues --- 0.03138 0.03196 0.03196 0.03290 0.04024 Eigenvalues --- 0.04026 0.05384 0.05391 0.09195 0.09338 Eigenvalues --- 0.12844 0.12913 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16272 0.21800 0.21942 Eigenvalues --- 0.22000 0.22070 0.27512 0.31443 0.32665 Eigenvalues --- 0.35107 0.35331 0.35423 0.35450 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37906 Eigenvalues --- 0.62871 0.685811000.000001000.000001000.00000 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=-8.16853542D-07. Quartic linear search produced a step of 0.57274. Iteration 1 RMS(Cart)= 0.00336833 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000532 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 2.05372 0.00004 -0.00002 0.00010 0.00008 2.05380 R2 2.05694 0.00001 -0.00003 0.00000 -0.00002 2.05691 R3 2.51989 0.00008 0.00005 -0.00002 0.00004 2.51993 R4 2.06338 -0.00002 -0.00001 -0.00004 -0.00006 2.06333 R5 2.84173 0.00020 0.00004 0.00057 0.00061 2.84233 R6 2.07509 -0.00005 0.00000 -0.00015 -0.00014 2.07495 R7 2.07826 -0.00005 0.00007 -0.00016 -0.00010 2.07816 R8 2.92563 0.00008 -0.00044 0.00042 -0.00002 2.92560 R9 2.07509 -0.00005 0.00000 -0.00015 -0.00014 2.07495 R10 2.07826 -0.00005 0.00007 -0.00016 -0.00010 2.07816 R11 2.84173 0.00020 0.00004 0.00057 0.00061 2.84233 R12 2.06338 -0.00002 -0.00001 -0.00004 -0.00006 2.06333 R13 2.51989 0.00008 0.00005 -0.00002 0.00004 2.51993 R14 2.05372 0.00004 -0.00002 0.00010 0.00008 2.05380 R15 2.05694 0.00001 -0.00003 0.00000 -0.00002 2.05691 A1 2.03311 -0.00004 0.00001 -0.00021 -0.00020 2.03291 A2 2.12683 0.00001 -0.00017 0.00017 0.00000 2.12683 A3 2.12323 0.00003 0.00015 0.00005 0.00020 2.12343 A4 2.07573 0.00008 0.00002 0.00045 0.00047 2.07620 A5 2.18708 -0.00001 0.00007 -0.00006 0.00002 2.18710 A6 2.02029 -0.00008 -0.00009 -0.00040 -0.00049 2.01981 A7 1.91585 -0.00001 -0.00010 -0.00012 -0.00022 1.91563 A8 1.91630 -0.00001 -0.00027 -0.00014 -0.00041 1.91590 A9 1.96676 -0.00002 0.00015 -0.00021 -0.00006 1.96670 A10 1.86055 0.00003 -0.00014 0.00054 0.00040 1.86094 A11 1.91299 0.00001 0.00014 -0.00001 0.00013 1.91313 A12 1.88819 0.00001 0.00021 -0.00002 0.00019 1.88838 A13 1.91299 0.00001 0.00014 -0.00001 0.00013 1.91313 A14 1.88819 0.00001 0.00021 -0.00002 0.00019 1.88838 A15 1.96676 -0.00002 0.00015 -0.00021 -0.00006 1.96670 A16 1.86055 0.00003 -0.00014 0.00054 0.00040 1.86094 A17 1.91585 -0.00001 -0.00010 -0.00012 -0.00022 1.91563 A18 1.91630 -0.00001 -0.00027 -0.00014 -0.00041 1.91590 A19 2.02029 -0.00008 -0.00009 -0.00040 -0.00049 2.01981 A20 2.18708 -0.00001 0.00007 -0.00006 0.00002 2.18710 A21 2.07573 0.00008 0.00002 0.00045 0.00047 2.07620 A22 2.12683 0.00001 -0.00017 0.00017 0.00000 2.12683 A23 2.12323 0.00003 0.00015 0.00005 0.00020 2.12343 A24 2.03311 -0.00004 0.00001 -0.00021 -0.00020 2.03291 D1 0.00658 -0.00001 0.00020 -0.00023 -0.00003 0.00655 D2 3.13411 -0.00001 0.00130 -0.00111 0.00019 3.13430 D3 -3.14069 0.00001 -0.00003 0.00073 0.00069 -3.14000 D4 -0.01316 0.00001 0.00106 -0.00015 0.00091 -0.01225 D5 0.07892 -0.00002 -0.00565 -0.00071 -0.00636 0.07256 D6 2.11879 0.00000 -0.00604 -0.00021 -0.00625 2.11254 D7 -2.05844 -0.00001 -0.00586 -0.00047 -0.00633 -2.06477 D8 -3.07633 -0.00003 -0.00459 -0.00156 -0.00615 -3.08248 D9 -1.03647 -0.00001 -0.00497 -0.00106 -0.00603 -1.04250 D10 1.06949 -0.00002 -0.00480 -0.00132 -0.00612 1.06338 D11 -1.00263 -0.00002 0.00007 -0.00030 -0.00023 -1.00285 D12 1.01961 0.00002 0.00010 0.00032 0.00042 1.02003 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11936 0.00004 0.00002 0.00062 0.00065 -1.11871 D16 1.00263 0.00002 -0.00007 0.00030 0.00023 1.00285 D17 1.11936 -0.00004 -0.00002 -0.00062 -0.00065 1.11871 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01961 -0.00002 -0.00010 -0.00032 -0.00042 -1.02003 D20 -1.06949 0.00002 0.00480 0.00132 0.00612 -1.06338 D21 2.05844 0.00001 0.00586 0.00047 0.00633 2.06477 D22 3.07633 0.00003 0.00459 0.00156 0.00615 3.08248 D23 -0.07892 0.00002 0.00565 0.00071 0.00636 -0.07256 D24 1.03647 0.00001 0.00497 0.00106 0.00603 1.04250 D25 -2.11879 0.00000 0.00604 0.00021 0.00625 -2.11254 D26 -3.13411 0.00001 -0.00130 0.00111 -0.00019 -3.13430 D27 0.01316 -0.00001 -0.00106 0.00015 -0.00091 0.01225 D28 -0.00658 0.00001 -0.00020 0.00023 0.00003 -0.00655 D29 3.14069 -0.00001 0.00003 -0.00073 -0.00069 3.14000 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009221 0.001800 NO RMS Displacement 0.003368 0.001200 NO Predicted change in Energy=-8.663380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022114 -0.021387 0.029508 2 1 0 0.011554 -0.029014 1.116251 3 1 0 1.000675 -0.046335 -0.446480 4 6 0 -1.103264 0.011174 -0.685095 5 1 0 -2.061210 0.036939 -0.161794 6 6 0 -1.179039 0.032869 -2.187126 7 1 0 -0.170134 -0.056980 -2.611010 8 1 0 -1.748704 -0.837681 -2.543500 9 6 0 -1.859700 1.312104 -2.732163 10 1 0 -2.868605 1.401953 -2.308279 11 1 0 -1.290035 2.182654 -2.375789 12 6 0 -1.935475 1.333799 -4.234194 13 1 0 -0.977529 1.308033 -4.757496 14 6 0 -3.060853 1.366360 -4.948797 15 1 0 -3.050293 1.373987 -6.035541 16 1 0 -4.039415 1.391308 -4.472809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 H 1.088471 1.849538 0.000000 4 C 1.333489 2.118793 2.118208 0.000000 5 H 2.092902 2.436001 3.076219 1.091865 0.000000 6 C 2.521741 3.511929 2.790569 1.504098 2.209121 7 H 2.647746 3.731792 2.460914 2.141150 3.095747 8 H 3.228390 4.140801 3.547226 2.142619 2.556393 9 C 3.598089 4.484471 3.905311 2.540689 2.876361 10 H 3.980880 4.697914 4.531575 2.772260 2.668811 11 H 3.516388 4.333584 3.733360 2.758379 3.178140 12 C 4.883425 5.854524 4.987237 3.877888 4.275757 13 H 5.067746 6.104661 4.932795 4.275757 4.889839 14 C 6.017810 6.940574 6.225960 4.883425 5.067746 15 H 6.940574 7.905153 7.047359 5.854524 6.104661 16 H 6.225960 7.047359 6.609134 4.987237 4.932795 6 7 8 9 10 6 C 0.000000 7 H 1.098017 0.000000 8 H 1.099718 1.762367 0.000000 9 C 1.548162 2.178004 2.160899 0.000000 10 H 2.178004 3.082512 2.515048 1.098017 0.000000 11 H 2.160899 2.515048 3.059563 1.099718 1.762367 12 C 2.540689 2.772260 2.758379 1.504098 2.141150 13 H 2.876361 2.668811 3.178140 2.209121 3.095747 14 C 3.598089 3.980880 3.516388 2.521741 2.647746 15 H 4.484471 4.697914 4.333584 3.511929 3.731792 16 H 3.905311 4.531575 3.733360 2.790569 2.460914 11 12 13 14 15 11 H 0.000000 12 C 2.142619 0.000000 13 H 2.556393 1.091865 0.000000 14 C 3.228390 1.333489 2.092902 0.000000 15 H 4.140801 2.118793 2.436001 1.086822 0.000000 16 H 3.547226 2.118208 3.076219 1.088471 1.849538 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 1.541483 -0.693874 2.489152 2 1 0 1.530924 -0.701501 3.575896 3 1 0 2.520045 -0.718822 2.013165 4 6 0 0.416106 -0.661313 1.774549 5 1 0 -0.541841 -0.635547 2.297851 6 6 0 0.340331 -0.639617 0.272519 7 1 0 1.349236 -0.729466 -0.151365 8 1 0 -0.229335 -1.510167 -0.083856 9 6 0 -0.340331 0.639617 -0.272519 10 1 0 -1.349236 0.729466 0.151365 11 1 0 0.229335 1.510167 0.083856 12 6 0 -0.416106 0.661313 -1.774549 13 1 0 0.541841 0.635547 -2.297851 14 6 0 -1.541483 0.693874 -2.489152 15 1 0 -1.530924 0.701501 -3.575896 16 1 0 -2.520045 0.718822 -2.013165 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2513761 1.3352310 1.3150496 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 211.4939585788 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) = -234.611711162 A.U. after 7 cycles Convg = 0.7730D-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 -0.000006956 0.000009925 -0.000019385 2 1 0.000016890 0.000004313 0.000017711 3 1 0.000013421 -0.000009380 0.000001054 4 6 0.000003207 0.000030323 0.000078982 5 1 -0.000015295 0.000008501 -0.000018321 6 6 0.000018455 -0.000083163 -0.000093154 7 1 -0.000011017 0.000008810 0.000016590 8 1 -0.000014376 0.000017920 0.000014881 9 6 -0.000018455 0.000083163 0.000093154 10 1 0.000011017 -0.000008810 -0.000016590 11 1 0.000014376 -0.000017920 -0.000014881 12 6 -0.000003207 -0.000030323 -0.000078982 13 1 0.000015295 -0.000008501 0.000018321 14 6 0.000006956 -0.000009925 0.000019385 15 1 -0.000016890 -0.000004313 -0.000017711 16 1 -0.000013421 0.000009380 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093154 RMS 0.000033152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054911 RMS 0.000015337 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= 2.17D-02 DXMaxT set to 3.32D-01 Eigenvalues --- 0.00230 0.00235 0.00646 0.01702 0.01746 Eigenvalues --- 0.03138 0.03196 0.03196 0.03303 0.04025 Eigenvalues --- 0.04028 0.04898 0.05391 0.09220 0.09338 Eigenvalues --- 0.12843 0.12933 0.14841 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16089 0.21628 0.21943 Eigenvalues --- 0.22000 0.22043 0.27196 0.30116 0.31443 Eigenvalues --- 0.35042 0.35331 0.35418 0.35423 0.36367 Eigenvalues --- 0.36422 0.36647 0.36705 0.36808 0.37956 Eigenvalues --- 0.62871 0.680211000.000001000.000001000.00000 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=-9.45254642D-08. Quartic linear search produced a step of 0.11297. Iteration 1 RMS(Cart)= 0.00012896 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 2.05380 0.00002 0.00001 0.00004 0.00005 2.05384 R2 2.05691 0.00001 0.00000 0.00003 0.00002 2.05694 R3 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R4 2.06333 0.00000 -0.00001 0.00000 0.00000 2.06332 R5 2.84233 0.00005 0.00007 0.00016 0.00023 2.84257 R6 2.07495 -0.00001 -0.00002 -0.00005 -0.00006 2.07489 R7 2.07816 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 R8 2.92560 0.00003 0.00000 0.00014 0.00013 2.92574 R9 2.07495 -0.00001 -0.00002 -0.00005 -0.00006 2.07489 R10 2.07816 -0.00001 -0.00001 -0.00005 -0.00006 2.07810 R11 2.84233 0.00005 0.00007 0.00016 0.00023 2.84257 R12 2.06333 0.00000 -0.00001 0.00000 0.00000 2.06332 R13 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R14 2.05380 0.00002 0.00001 0.00004 0.00005 2.05384 R15 2.05691 0.00001 0.00000 0.00003 0.00002 2.05694 A1 2.03291 -0.00002 -0.00002 -0.00010 -0.00012 2.03279 A2 2.12683 0.00001 0.00000 0.00010 0.00010 2.12693 A3 2.12343 0.00000 0.00002 0.00000 0.00002 2.12345 A4 2.07620 0.00003 0.00005 0.00020 0.00025 2.07645 A5 2.18710 -0.00001 0.00000 -0.00005 -0.00005 2.18705 A6 2.01981 -0.00002 -0.00006 -0.00015 -0.00020 2.01961 A7 1.91563 0.00000 -0.00002 -0.00003 -0.00005 1.91558 A8 1.91590 0.00001 -0.00005 0.00010 0.00005 1.91595 A9 1.96670 -0.00003 -0.00001 -0.00022 -0.00022 1.96647 A10 1.86094 0.00001 0.00004 0.00023 0.00027 1.86122 A11 1.91313 0.00001 0.00002 -0.00003 -0.00001 1.91311 A12 1.88838 0.00000 0.00002 -0.00003 -0.00001 1.88837 A13 1.91313 0.00001 0.00002 -0.00003 -0.00001 1.91311 A14 1.88838 0.00000 0.00002 -0.00003 -0.00001 1.88837 A15 1.96670 -0.00003 -0.00001 -0.00022 -0.00022 1.96647 A16 1.86094 0.00001 0.00004 0.00023 0.00027 1.86122 A17 1.91563 0.00000 -0.00002 -0.00003 -0.00005 1.91558 A18 1.91590 0.00001 -0.00005 0.00010 0.00005 1.91595 A19 2.01981 -0.00002 -0.00006 -0.00015 -0.00020 2.01961 A20 2.18710 -0.00001 0.00000 -0.00005 -0.00005 2.18705 A21 2.07620 0.00003 0.00005 0.00020 0.00025 2.07645 A22 2.12683 0.00001 0.00000 0.00010 0.00010 2.12693 A23 2.12343 0.00000 0.00002 0.00000 0.00002 2.12345 A24 2.03291 -0.00002 -0.00002 -0.00010 -0.00012 2.03279 D1 0.00655 0.00000 0.00000 -0.00003 -0.00004 0.00651 D2 3.13430 0.00000 0.00002 0.00014 0.00016 3.13446 D3 -3.14000 -0.00001 0.00008 -0.00031 -0.00023 -3.14024 D4 -0.01225 0.00000 0.00010 -0.00014 -0.00004 -0.01229 D5 0.07256 -0.00001 -0.00072 0.00037 -0.00035 0.07221 D6 2.11254 0.00001 -0.00071 0.00069 -0.00002 2.11252 D7 -2.06477 0.00000 -0.00072 0.00058 -0.00014 -2.06491 D8 -3.08248 -0.00001 -0.00069 0.00053 -0.00016 -3.08264 D9 -1.04250 0.00001 -0.00068 0.00085 0.00017 -1.04233 D10 1.06338 0.00000 -0.00069 0.00074 0.00005 1.06343 D11 -1.00285 -0.00001 -0.00003 -0.00021 -0.00023 -1.00309 D12 1.02003 0.00000 0.00005 0.00003 0.00008 1.02011 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11871 0.00001 0.00007 0.00024 0.00032 -1.11840 D16 1.00285 0.00001 0.00003 0.00021 0.00023 1.00309 D17 1.11871 -0.00001 -0.00007 -0.00024 -0.00032 1.11840 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02003 0.00000 -0.00005 -0.00003 -0.00008 -1.02011 D20 -1.06338 0.00000 0.00069 -0.00074 -0.00005 -1.06343 D21 2.06477 0.00000 0.00072 -0.00058 0.00014 2.06491 D22 3.08248 0.00001 0.00069 -0.00053 0.00016 3.08264 D23 -0.07256 0.00001 0.00072 -0.00037 0.00035 -0.07221 D24 1.04250 -0.00001 0.00068 -0.00085 -0.00017 1.04233 D25 -2.11254 -0.00001 0.00071 -0.00069 0.00002 -2.11252 D26 -3.13430 0.00000 -0.00002 -0.00014 -0.00016 -3.13446 D27 0.01225 0.00000 -0.00010 0.00014 0.00004 0.01229 D28 -0.00655 0.00000 0.00000 0.00003 0.00004 -0.00651 D29 3.14000 0.00001 -0.00008 0.00031 0.00023 3.14024 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-5.720282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4772 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8585 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6637 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9577 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3116 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7264 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7577 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7729 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6834 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6242 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.614 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.196 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.614 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.196 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6834 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6242 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7577 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7729 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7264 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3116 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9577 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8585 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6637 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4772 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.3752 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5821 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9089 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.7021 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.1574 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 121.0396 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.3027 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.613 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.7308 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.9269 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4592 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.4432 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.0975 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4592 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.0975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4432 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.9269 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.3027 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.613 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -4.1574 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 59.7308 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -121.0396 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5821 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7021 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3752 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9089 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022114 -0.021387 0.029508 2 1 0 0.011554 -0.029014 1.116251 3 1 0 1.000675 -0.046335 -0.446480 4 6 0 -1.103264 0.011174 -0.685095 5 1 0 -2.061210 0.036939 -0.161794 6 6 0 -1.179039 0.032869 -2.187126 7 1 0 -0.170134 -0.056980 -2.611010 8 1 0 -1.748704 -0.837681 -2.543500 9 6 0 -1.859700 1.312104 -2.732163 10 1 0 -2.868605 1.401953 -2.308279 11 1 0 -1.290035 2.182654 -2.375789 12 6 0 -1.935475 1.333799 -4.234194 13 1 0 -0.977529 1.308033 -4.757496 14 6 0 -3.060853 1.366360 -4.948797 15 1 0 -3.050293 1.373987 -6.035541 16 1 0 -4.039415 1.391308 -4.472809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 H 1.088471 1.849538 0.000000 4 C 1.333489 2.118793 2.118208 0.000000 5 H 2.092902 2.436001 3.076219 1.091865 0.000000 6 C 2.521741 3.511929 2.790569 1.504098 2.209121 7 H 2.647746 3.731792 2.460914 2.141150 3.095747 8 H 3.228390 4.140801 3.547226 2.142619 2.556393 9 C 3.598089 4.484471 3.905311 2.540689 2.876361 10 H 3.980880 4.697914 4.531575 2.772260 2.668811 11 H 3.516388 4.333584 3.733360 2.758379 3.178140 12 C 4.883425 5.854524 4.987237 3.877888 4.275757 13 H 5.067746 6.104661 4.932795 4.275757 4.889839 14 C 6.017810 6.940574 6.225960 4.883425 5.067746 15 H 6.940574 7.905153 7.047359 5.854524 6.104661 16 H 6.225960 7.047359 6.609134 4.987237 4.932795 6 7 8 9 10 6 C 0.000000 7 H 1.098017 0.000000 8 H 1.099718 1.762367 0.000000 9 C 1.548162 2.178004 2.160899 0.000000 10 H 2.178004 3.082512 2.515048 1.098017 0.000000 11 H 2.160899 2.515048 3.059563 1.099718 1.762367 12 C 2.540689 2.772260 2.758379 1.504098 2.141150 13 H 2.876361 2.668811 3.178140 2.209121 3.095747 14 C 3.598089 3.980880 3.516388 2.521741 2.647746 15 H 4.484471 4.697914 4.333584 3.511929 3.731792 16 H 3.905311 4.531575 3.733360 2.790569 2.460914 11 12 13 14 15 11 H 0.000000 12 C 2.142619 0.000000 13 H 2.556393 1.091865 0.000000 14 C 3.228390 1.333489 2.092902 0.000000 15 H 4.140801 2.118793 2.436001 1.086822 0.000000 16 H 3.547226 2.118208 3.076219 1.088471 1.849538 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 1.541483 -0.693874 2.489152 2 1 0 1.530924 -0.701501 3.575896 3 1 0 2.520045 -0.718822 2.013165 4 6 0 0.416106 -0.661313 1.774549 5 1 0 -0.541841 -0.635547 2.297851 6 6 0 0.340331 -0.639617 0.272519 7 1 0 1.349236 -0.729466 -0.151365 8 1 0 -0.229335 -1.510167 -0.083856 9 6 0 -0.340331 0.639617 -0.272519 10 1 0 -1.349236 0.729466 0.151365 11 1 0 0.229335 1.510167 0.083856 12 6 0 -0.416106 0.661313 -1.774549 13 1 0 0.541841 0.635547 -2.297851 14 6 0 -1.541483 0.693874 -2.489152 15 1 0 -1.530924 0.701501 -3.575896 16 1 0 -2.520045 0.718822 -2.013165 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2513761 1.3352310 1.3150496 ********************************************************************** 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 -0.80863 -0.76794 -0.70913 -0.63058 Alpha occ. eigenvalues -- -0.55574 -0.54731 -0.47490 -0.45806 -0.43919 Alpha occ. eigenvalues -- -0.40085 -0.39959 -0.38028 -0.35064 -0.33818 Alpha occ. eigenvalues -- -0.32902 -0.25915 -0.24662 Alpha virt. eigenvalues -- 0.01986 0.02749 0.10989 0.11376 0.12814 Alpha virt. eigenvalues -- 0.14703 0.15089 0.15798 0.18785 0.18838 Alpha virt. eigenvalues -- 0.19122 0.20585 0.24362 0.29692 0.31242 Alpha virt. eigenvalues -- 0.37518 0.37750 0.48798 0.51634 0.53026 Alpha virt. eigenvalues -- 0.53165 0.54849 0.58035 0.60591 0.60730 Alpha virt. eigenvalues -- 0.65072 0.66977 0.67846 0.68784 0.70392 Alpha virt. eigenvalues -- 0.74646 0.76309 0.79352 0.83496 0.84901 Alpha virt. eigenvalues -- 0.86692 0.87562 0.90029 0.90122 0.93152 Alpha virt. eigenvalues -- 0.93343 0.95911 0.96563 0.99378 1.10453 Alpha virt. eigenvalues -- 1.17521 1.18917 1.30507 1.31033 1.33732 Alpha virt. eigenvalues -- 1.37826 1.47384 1.48754 1.60841 1.62105 Alpha virt. eigenvalues -- 1.67742 1.71146 1.75424 1.85542 1.90182 Alpha virt. eigenvalues -- 1.91183 1.94098 1.98948 1.99937 2.01686 Alpha virt. eigenvalues -- 2.08898 2.13624 2.20160 2.23372 2.25373 Alpha virt. eigenvalues -- 2.34920 2.35716 2.41811 2.46400 2.51865 Alpha virt. eigenvalues -- 2.59895 2.61798 2.78404 2.78822 2.85163 Alpha virt. eigenvalues -- 2.93622 4.10562 4.12848 4.18598 4.32216 Alpha virt. eigenvalues -- 4.39408 4.51470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006929 0.365377 0.368741 0.685033 -0.047501 -0.032385 2 H 0.365377 0.568453 -0.043780 -0.024695 -0.008213 0.004903 3 H 0.368741 -0.043780 0.574889 -0.035295 0.006122 -0.012385 4 C 0.685033 -0.024695 -0.035295 4.770389 0.367102 0.388348 5 H -0.047501 -0.008213 0.006122 0.367102 0.610164 -0.056856 6 C -0.032385 0.004903 -0.012385 0.388348 -0.056856 5.054542 7 H -0.006777 0.000054 0.007077 -0.037919 0.005400 0.367784 8 H 0.000859 -0.000207 0.000152 -0.032357 -0.001998 0.363093 9 C -0.001627 -0.000102 0.000191 -0.041069 -0.002085 0.351934 10 H 0.000081 0.000005 0.000020 -0.002052 0.004025 -0.038435 11 H 0.001670 -0.000051 0.000067 0.000492 -0.000169 -0.043969 12 C -0.000044 0.000002 -0.000008 0.003968 0.000028 -0.041069 13 H 0.000000 0.000000 0.000000 0.000028 0.000006 -0.002085 14 C -0.000001 0.000000 0.000000 -0.000044 0.000000 -0.001627 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006777 0.000859 -0.001627 0.000081 0.001670 -0.000044 2 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 3 H 0.007077 0.000152 0.000191 0.000020 0.000067 -0.000008 4 C -0.037919 -0.032357 -0.041069 -0.002052 0.000492 0.003968 5 H 0.005400 -0.001998 -0.002085 0.004025 -0.000169 0.000028 6 C 0.367784 0.363093 0.351934 -0.038435 -0.043969 -0.041069 7 H 0.597737 -0.035547 -0.038435 0.005353 -0.004591 -0.002052 8 H -0.035547 0.596322 -0.043969 -0.004591 0.006298 0.000492 9 C -0.038435 -0.043969 5.054542 0.367784 0.363093 0.388348 10 H 0.005353 -0.004591 0.367784 0.597737 -0.035547 -0.037919 11 H -0.004591 0.006298 0.363093 -0.035547 0.596322 -0.032357 12 C -0.002052 0.000492 0.388348 -0.037919 -0.032357 4.770389 13 H 0.004025 -0.000169 -0.056856 0.005400 -0.001998 0.367102 14 C 0.000081 0.001670 -0.032385 -0.006777 0.000859 0.685033 15 H 0.000005 -0.000051 0.004903 0.000054 -0.000207 -0.024695 16 H 0.000020 0.000067 -0.012385 0.007077 0.000152 -0.035295 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000028 -0.000044 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002085 -0.001627 -0.000102 0.000191 7 H 0.004025 0.000081 0.000005 0.000020 8 H -0.000169 0.001670 -0.000051 0.000067 9 C -0.056856 -0.032385 0.004903 -0.012385 10 H 0.005400 -0.006777 0.000054 0.007077 11 H -0.001998 0.000859 -0.000207 0.000152 12 C 0.367102 0.685033 -0.024695 -0.035295 13 H 0.610164 -0.047501 -0.008213 0.006122 14 C -0.047501 5.006929 0.365377 0.368741 15 H -0.008213 0.365377 0.568453 -0.043780 16 H 0.006122 0.368741 -0.043780 0.574889 Mulliken atomic charges: 1 1 C -0.340354 2 H 0.138253 3 H 0.134209 4 C -0.041923 5 H 0.123975 6 C -0.301882 7 H 0.137784 8 H 0.149938 9 C -0.301882 10 H 0.137784 11 H 0.149938 12 C -0.041923 13 H 0.123975 14 C -0.340354 15 H 0.138253 16 H 0.134209 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067892 2 H 0.000000 3 H 0.000000 4 C 0.082052 5 H 0.000000 6 C -0.014160 7 H 0.000000 8 H 0.000000 9 C -0.014160 10 H 0.000000 11 H 0.000000 12 C 0.082052 13 H 0.000000 14 C -0.067892 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 925.9846 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= -36.2667 YY= -41.0149 ZZ= -37.4324 XY= 0.2963 XZ= -0.9186 YZ= 0.2950 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9713 YY= -2.7769 ZZ= 0.8056 XY= 0.2963 XZ= -0.9186 YZ= 0.2950 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= -283.2339 YYYY= -170.5050 ZZZZ= -759.9437 XXXY= 57.6319 XXXZ= -177.7051 YYYX= 71.3116 YYYZ= 133.0065 ZZZX= -174.4974 ZZZY= 109.7730 XXYY= -81.2122 XXZZ= -179.1219 YYZZ= -180.2801 XXYZ= 36.6952 YYXZ= -69.7978 ZZXY= 19.8482 N-N= 2.114939585788D+02 E-N=-9.649548651559D+02 KE= 2.322234509351D+02 Symmetry AG KE= 1.176806051743D+02 Symmetry AU KE= 1.145428457608D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08682174 B2=1.08847118 B3=1.33348871 B4=1.09186542 B5=1.50409751 B6=1.0980165 B7=1.09971753 B8=1.54816189 B9=1.0980165 B10=1.09971753 B11=1.50409751 B12=1.09186542 B13=1.33348871 B14=1.08682174 B15=1.08847118 A1=116.47721731 A2=121.85846641 A3=118.95770177 A4=125.31156096 A5=109.75772723 A6=109.77290333 A7=112.68341602 A8=109.61402899 A9=108.1960411 A10=112.68341602 A11=115.72638607 A12=125.31156096 A13=121.85846641 A14=121.66374711 D1=179.72978159 D2=0.37524393 D3=179.58207769 D4=4.15738757 D5=121.03960214 D6=-118.30269359 D7=-57.45922031 D8=58.44323598 D9=180. D10=-60.92694475 D11=118.30269359 D12=-179.58207769 D13=0.70209975 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Feb-2011|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.02211382 71,-0.0213871273,0.0295076609|H,0.0115541657,-0.0290143723,1.116251333 7|H,1.0006754978,-0.0463353368,-0.4464799024|C,-1.1032637814,0.0111736 331,-0.685095149|H,-2.0612103482,0.0369394609,-0.1617935255|C,-1.17903 8962,0.0328693571,-2.1871260156|H,-0.1701336682,-0.0569800378,-2.61100 97723|H,-1.7487043179,-0.8376807284,-2.5435002339|C,-1.8597001155,1.31 21035609,-2.732163162|H,-2.8686054093,1.4019529559,-2.3082794052|H,-1. 2900347597,2.1826536465,-2.3757889437|C,-1.9354752961,1.333799285,-4.2 341940286|H,-0.9775287293,1.3080334572,-4.757495652|C,-3.0608529046,1. 3663600454,-4.9487968385|H,-3.0502932432,1.3739872904,-6.0355405112|H, -4.0394145753,1.3913082549,-4.4728092752||Version=IA32W-G03RevE.01|Sta te=1-AG|HF=-234.6117112|RMSD=7.730e-009|RMSF=3.315e-005|Thermal=0.|Dip ole=0.,0.,0.|PG=CI [X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 10 11:50:19 2011.