Entering Link 1 = C:\G03W\l1.exe PID= 4044. 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-Dec-2009 ****************************************** %chk=C:\g03W\Scratch\15HexadieneOpt4.chk %mem=6MW %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; ------------------- 1,5 Hexadiene Opt 4 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 2 B6 1 A5 6 D4 0 H 2 B7 1 A6 6 D5 0 H 1 B8 6 A7 5 D6 0 H 1 B9 6 A8 5 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 H 5 B12 1 A11 6 D10 0 H 5 B13 1 A12 6 D11 0 H 6 B14 5 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 Variables: B1 1.55458 B2 1.50921 B3 1.3161 B4 2.50517 B5 1.3161 B6 1.08442 B7 1.08388 B8 1.08388 B9 1.08442 B10 1.07466 B11 1.07338 B12 1.07338 B13 1.07466 B14 1.07704 B15 1.07704 A1 111.26395 A2 124.78034 A3 119.71991 A4 29.65711 A5 108.29232 A6 109.33486 A7 109.99747 A8 110.0154 A9 121.82592 A10 121.8655 A11 151.51713 A12 92.17206 A13 119.72537 A14 115.49112 D1 -114.78826 D2 -153.18737 D3 -76.95755 D4 -58.97122 D5 58.30194 D6 -6.52344 D7 -125.19819 D8 -0.94159 D9 179.15571 D10 1.5037 D11 -179.19941 D12 179.3216 D13 64.55908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5546 estimate D2E/DX2 ! ! R2 R(1,6) 1.5092 estimate D2E/DX2 ! ! R3 R(1,9) 1.0839 estimate D2E/DX2 ! ! R4 R(1,10) 1.0844 estimate D2E/DX2 ! ! R5 R(2,3) 1.5092 estimate D2E/DX2 ! ! R6 R(2,7) 1.0844 estimate D2E/DX2 ! ! R7 R(2,8) 1.0839 estimate D2E/DX2 ! ! R8 R(3,4) 1.3161 estimate D2E/DX2 ! ! R9 R(3,16) 1.077 estimate D2E/DX2 ! ! R10 R(4,11) 1.0747 estimate D2E/DX2 ! ! R11 R(4,12) 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,13) 1.0734 estimate D2E/DX2 ! ! R14 R(5,14) 1.0747 estimate D2E/DX2 ! ! R15 R(6,15) 1.077 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.264 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.3349 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.2923 estimate D2E/DX2 ! ! A4 A(6,1,9) 109.9975 estimate D2E/DX2 ! ! A5 A(6,1,10) 110.0154 estimate D2E/DX2 ! ! A6 A(9,1,10) 107.8558 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.264 estimate D2E/DX2 ! ! A8 A(1,2,7) 108.2923 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.3349 estimate D2E/DX2 ! ! A10 A(3,2,7) 110.0154 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.9975 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.8558 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.7803 estimate D2E/DX2 ! ! A14 A(2,3,16) 115.4911 estimate D2E/DX2 ! ! A15 A(4,3,16) 119.7254 estimate D2E/DX2 ! ! A16 A(3,4,11) 121.8259 estimate D2E/DX2 ! ! A17 A(3,4,12) 121.8655 estimate D2E/DX2 ! ! A18 A(11,4,12) 116.3085 estimate D2E/DX2 ! ! A19 A(6,5,13) 121.8655 estimate D2E/DX2 ! ! A20 A(6,5,14) 121.8259 estimate D2E/DX2 ! ! A21 A(13,5,14) 116.3085 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.7803 estimate D2E/DX2 ! ! A23 A(1,6,15) 115.4911 estimate D2E/DX2 ! ! A24 A(5,6,15) 119.7254 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -58.9712 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 58.3019 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -58.3019 estimate D2E/DX2 ! ! D5 D(9,1,2,7) 62.7268 estimate D2E/DX2 ! ! D6 D(9,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 58.9712 estimate D2E/DX2 ! ! D8 D(10,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -62.7268 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 114.7883 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -64.5591 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -6.5234 estimate D2E/DX2 ! ! D13 D(9,1,6,15) 174.1292 estimate D2E/DX2 ! ! D14 D(10,1,6,5) -125.1982 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 55.4545 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -114.7883 estimate D2E/DX2 ! ! D17 D(1,2,3,16) 64.5591 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 125.1982 estimate D2E/DX2 ! ! D19 D(7,2,3,16) -55.4545 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 6.5234 estimate D2E/DX2 ! ! D21 D(8,2,3,16) -174.1292 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -0.9416 estimate D2E/DX2 ! ! D23 D(2,3,4,12) 179.1557 estimate D2E/DX2 ! ! D24 D(16,3,4,11) 179.7368 estimate D2E/DX2 ! ! D25 D(16,3,4,12) -0.1659 estimate D2E/DX2 ! ! D26 D(13,5,6,1) -179.1557 estimate D2E/DX2 ! ! D27 D(13,5,6,15) 0.1659 estimate D2E/DX2 ! ! D28 D(14,5,6,1) 0.9416 estimate D2E/DX2 ! ! D29 D(14,5,6,15) -179.7368 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.554582 3 6 0 1.406461 0.000000 2.101919 4 6 0 1.941730 -0.981376 2.796549 5 6 0 -1.941730 0.981376 -1.241966 6 6 0 -1.406461 0.000000 -0.547337 7 1 0 -0.530740 0.882295 1.894946 8 1 0 -0.537397 -0.870186 1.913443 9 1 0 0.537397 0.870186 -0.358861 10 1 0 0.530740 -0.882295 -0.340363 11 1 0 1.389281 -1.870463 3.039884 12 1 0 2.953374 -0.937505 3.152622 13 1 0 -2.953374 0.937505 -1.598039 14 1 0 -1.389281 1.870463 -1.485301 15 1 0 -1.989891 -0.877915 -0.326241 16 1 0 1.989891 0.877915 1.880823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554582 0.000000 3 C 2.529071 1.509209 0.000000 4 C 3.543177 2.505174 1.316101 0.000000 5 C 2.505174 3.543177 4.832707 5.936604 0.000000 6 C 1.509209 2.529071 3.864077 4.832707 1.316101 7 H 2.156606 1.084425 2.138698 3.224790 3.441065 8 H 2.169627 1.083882 2.138067 2.634067 3.918806 9 H 1.083882 2.169627 2.750988 3.918806 2.634067 10 H 1.084425 2.156606 2.740452 3.441065 3.224790 11 H 3.830095 2.763124 2.092536 1.074658 6.128855 12 H 4.420448 3.486411 2.091849 1.073376 6.852485 13 H 3.486411 4.420448 5.794547 6.852485 1.073376 14 H 2.763124 3.830095 4.917618 6.128855 1.074658 15 H 2.199280 2.875395 4.266369 5.021968 2.073122 16 H 2.875395 2.199280 1.077037 2.073122 5.021968 6 7 8 9 10 6 C 0.000000 7 H 2.740452 0.000000 8 H 2.750988 1.752591 0.000000 9 H 2.138067 2.494134 3.057358 0.000000 10 H 2.138698 3.039264 2.494134 1.752591 0.000000 11 H 4.917618 3.546131 2.445713 4.448407 3.624864 12 H 5.794547 4.127042 3.704805 4.629817 4.251253 13 H 2.091849 4.251253 4.629817 3.704805 4.127042 14 H 2.092536 3.624864 4.448407 2.445713 3.546131 15 H 1.077037 3.187653 2.669454 3.073126 2.520674 16 H 4.266369 2.520674 3.073126 2.669454 3.187653 11 12 13 14 15 11 H 0.000000 12 H 1.824694 0.000000 13 H 6.946486 7.808593 0.000000 14 H 6.495556 6.946486 1.824694 0.000000 15 H 4.871832 6.044990 2.416924 3.042653 0.000000 16 H 3.042653 2.416924 6.044990 4.871832 4.877779 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.777291 2 6 0 0.000000 0.000000 0.777291 3 6 0 1.406461 0.000000 1.324628 4 6 0 1.941730 -0.981376 2.019257 5 6 0 -1.941730 0.981376 -2.019257 6 6 0 -1.406461 0.000000 -1.324628 7 1 0 -0.530740 0.882295 1.117654 8 1 0 -0.537397 -0.870186 1.136152 9 1 0 0.537397 0.870186 -1.136152 10 1 0 0.530740 -0.882295 -1.117654 11 1 0 1.389281 -1.870463 2.262593 12 1 0 2.953374 -0.937505 2.375331 13 1 0 -2.953374 0.937505 -2.375331 14 1 0 -1.389281 1.870463 -2.262593 15 1 0 -1.989891 -0.877915 -1.103532 16 1 0 1.989891 0.877915 1.103532 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9010134 1.3635916 1.3463516 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 213.0801250586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609462523 A.U. after 13 cycles Convg = 0.2741D-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 -- -10.18328 -10.18310 -10.18231 -10.18231 -10.17026 Alpha occ. eigenvalues -- -10.17026 -0.81003 -0.77121 -0.71171 -0.63162 Alpha occ. eigenvalues -- -0.55834 -0.54965 -0.47896 -0.45997 -0.44100 Alpha occ. eigenvalues -- -0.40214 -0.40165 -0.38007 -0.35151 -0.34163 Alpha occ. eigenvalues -- -0.32608 -0.26175 -0.24768 Alpha virt. eigenvalues -- 0.02337 0.03339 0.11075 0.11834 0.13263 Alpha virt. eigenvalues -- 0.15102 0.15616 0.16356 0.19191 0.19235 Alpha virt. eigenvalues -- 0.19712 0.20891 0.24010 0.29673 0.31582 Alpha virt. eigenvalues -- 0.37758 0.38177 0.48653 0.50988 0.53051 Alpha virt. eigenvalues -- 0.53217 0.54894 0.58111 0.60390 0.60603 Alpha virt. eigenvalues -- 0.65291 0.67178 0.68476 0.69609 0.70076 Alpha virt. eigenvalues -- 0.75229 0.76909 0.79528 0.84340 0.85756 Alpha virt. eigenvalues -- 0.87457 0.88835 0.90978 0.91349 0.94537 Alpha virt. eigenvalues -- 0.94597 0.96794 0.97926 1.00224 1.11364 Alpha virt. eigenvalues -- 1.18411 1.19721 1.31308 1.32488 1.34808 Alpha virt. eigenvalues -- 1.37398 1.47153 1.49174 1.59987 1.61877 Alpha virt. eigenvalues -- 1.68269 1.71939 1.75924 1.84472 1.91006 Alpha virt. eigenvalues -- 1.92703 1.95321 2.00639 2.00726 2.03016 Alpha virt. eigenvalues -- 2.10857 2.14488 2.21334 2.25181 2.26431 Alpha virt. eigenvalues -- 2.37105 2.38221 2.43433 2.47808 2.51573 Alpha virt. eigenvalues -- 2.61068 2.64034 2.79189 2.80644 2.87261 Alpha virt. eigenvalues -- 2.94851 4.11921 4.14383 4.19006 4.33356 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051715 0.354903 -0.043194 -0.002440 -0.032575 0.389257 2 C 0.354903 5.051715 0.389257 -0.032575 -0.002440 -0.043194 3 C -0.043194 0.389257 4.758212 0.696104 -0.000024 0.004241 4 C -0.002440 -0.032575 0.696104 4.993877 -0.000002 -0.000024 5 C -0.032575 -0.002440 -0.000024 -0.000002 4.993877 0.696104 6 C 0.389257 -0.043194 0.004241 -0.000024 0.696104 4.758212 7 H -0.043093 0.364784 -0.031255 0.001494 0.002028 0.000383 8 H -0.038295 0.369450 -0.037325 -0.007221 0.000079 -0.002145 9 H 0.369450 -0.038295 -0.002145 0.000079 -0.007221 -0.037325 10 H 0.364784 -0.043093 0.000383 0.002028 0.001494 -0.031255 11 H 0.000233 -0.013626 -0.035468 0.370524 0.000000 -0.000013 12 H -0.000113 0.005339 -0.024950 0.366690 0.000000 0.000002 13 H 0.005339 -0.000113 0.000002 0.000000 0.366690 -0.024950 14 H -0.013626 0.000233 -0.000013 0.000000 0.370524 -0.035468 15 H -0.057320 -0.001883 0.000007 0.000001 -0.049080 0.368920 16 H -0.001883 -0.057320 0.368920 -0.049080 0.000001 0.000007 7 8 9 10 11 12 1 C -0.043093 -0.038295 0.369450 0.364784 0.000233 -0.000113 2 C 0.364784 0.369450 -0.038295 -0.043093 -0.013626 0.005339 3 C -0.031255 -0.037325 -0.002145 0.000383 -0.035468 -0.024950 4 C 0.001494 -0.007221 0.000079 0.002028 0.370524 0.366690 5 C 0.002028 0.000079 -0.007221 0.001494 0.000000 0.000000 6 C 0.000383 -0.002145 -0.037325 -0.031255 -0.000013 0.000002 7 H 0.591578 -0.035686 -0.004702 0.006382 0.000175 -0.000224 8 H -0.035686 0.594475 0.005536 -0.004702 0.007235 0.000047 9 H -0.004702 0.005536 0.594475 -0.035686 0.000025 0.000006 10 H 0.006382 -0.004702 -0.035686 0.591578 0.000101 -0.000066 11 H 0.000175 0.007235 0.000025 0.000101 0.575947 -0.045752 12 H -0.000224 0.000047 0.000006 -0.000066 -0.045752 0.570585 13 H -0.000066 0.000006 0.000047 -0.000224 0.000000 0.000000 14 H 0.000101 0.000025 0.007235 0.000175 0.000000 0.000000 15 H -0.000183 0.003931 0.005546 -0.002391 0.000000 0.000000 16 H -0.002391 0.005546 0.003931 -0.000183 0.006644 -0.008972 13 14 15 16 1 C 0.005339 -0.013626 -0.057320 -0.001883 2 C -0.000113 0.000233 -0.001883 -0.057320 3 C 0.000002 -0.000013 0.000007 0.368920 4 C 0.000000 0.000000 0.000001 -0.049080 5 C 0.366690 0.370524 -0.049080 0.000001 6 C -0.024950 -0.035468 0.368920 0.000007 7 H -0.000066 0.000101 -0.000183 -0.002391 8 H 0.000006 0.000025 0.003931 0.005546 9 H 0.000047 0.007235 0.005546 0.003931 10 H -0.000224 0.000175 -0.002391 -0.000183 11 H 0.000000 0.000000 0.000000 0.006644 12 H 0.000000 0.000000 0.000000 -0.008972 13 H 0.570585 -0.045752 -0.008972 0.000000 14 H -0.045752 0.575947 0.006644 0.000000 15 H -0.008972 0.006644 0.610520 0.000005 16 H 0.000000 0.000000 0.000005 0.610520 Mulliken atomic charges: 1 1 C -0.303143 2 C -0.303143 3 C -0.042753 4 C -0.339456 5 C -0.339456 6 C -0.042753 7 H 0.150674 8 H 0.139043 9 H 0.139043 10 H 0.150674 11 H 0.133973 12 H 0.137407 13 H 0.137407 14 H 0.133973 15 H 0.124255 16 H 0.124255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013426 2 C -0.013426 3 C 0.081502 4 C -0.068076 5 C -0.068076 6 C 0.081502 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3879 YY= -36.5627 ZZ= -40.4369 XY= 1.1710 XZ= 0.3885 YZ= -1.2094 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7413 YY= 1.5664 ZZ= -2.3077 XY= 1.1710 XZ= 0.3885 YZ= -1.2094 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= -502.1066 YYYY= -153.3800 ZZZZ= -605.1450 XXXY= 78.7820 XXXZ= -202.0493 YYYX= 76.9351 YYYZ= 79.9965 ZZZX= -234.1996 ZZZY= 76.8564 XXYY= -114.7034 XXZZ= -169.4104 YYZZ= -111.2342 XXYZ= 24.1739 YYXZ= -72.8320 ZZXY= 17.1498 N-N= 2.130801250586D+02 E-N=-9.683633407538D+02 KE= 2.325032847955D+02 Symmetry AG KE= 1.178144379672D+02 Symmetry AU KE= 1.146888468283D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014415106 0.000550560 0.009083675 2 6 0.014415106 -0.000550560 -0.009083675 3 6 -0.017773991 0.007313945 -0.007800635 4 6 0.006100186 -0.008008011 0.006188863 5 6 -0.006100186 0.008008011 -0.006188863 6 6 0.017773991 -0.007313945 0.007800635 7 1 -0.005173786 0.006932443 0.003180123 8 1 -0.004653369 -0.006527747 0.003720732 9 1 0.004653369 0.006527747 -0.003720732 10 1 0.005173786 -0.006932443 -0.003180123 11 1 -0.005198599 -0.008240356 0.002258148 12 1 0.009456850 0.000202741 0.003427507 13 1 -0.009456850 -0.000202741 -0.003427507 14 1 0.005198599 0.008240356 -0.002258148 15 1 -0.005947605 -0.007949444 0.002273934 16 1 0.005947605 0.007949444 -0.002273934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017773991 RMS 0.007440176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022440909 RMS 0.005399525 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 0.00644 0.00644 0.01714 0.01714 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04220 Eigenvalues --- 0.04220 0.05457 0.05457 0.09069 0.09069 Eigenvalues --- 0.12662 0.12662 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21961 0.21961 Eigenvalues --- 0.22000 0.22000 0.27265 0.31430 0.31430 Eigenvalues --- 0.35465 0.35465 0.35529 0.35529 0.36355 Eigenvalues --- 0.36355 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62913 0.629131000.000001000.000001000.00000 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=-4.42172975D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02343588 RMS(Int)= 0.00009802 Iteration 2 RMS(Cart)= 0.00010024 RMS(Int)= 0.00002156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93773 -0.00036 0.00000 -0.00131 -0.00131 2.93642 R2 2.85199 -0.00072 0.00000 -0.00226 -0.00226 2.84973 R3 2.04824 0.00878 0.00000 0.02441 0.02441 2.07265 R4 2.04927 0.00917 0.00000 0.02554 0.02554 2.07481 R5 2.85199 -0.00072 0.00000 -0.00226 -0.00226 2.84973 R6 2.04927 0.00917 0.00000 0.02554 0.02554 2.07481 R7 2.04824 0.00878 0.00000 0.02441 0.02441 2.07265 R8 2.48707 0.02244 0.00000 0.03542 0.03542 2.52249 R9 2.03531 0.01017 0.00000 0.02763 0.02763 2.06294 R10 2.03081 0.01000 0.00000 0.02696 0.02696 2.05777 R11 2.02839 0.01006 0.00000 0.02700 0.02700 2.05539 R12 2.48707 0.02244 0.00000 0.03542 0.03542 2.52249 R13 2.02839 0.01006 0.00000 0.02700 0.02700 2.05539 R14 2.03081 0.01000 0.00000 0.02696 0.02696 2.05777 R15 2.03531 0.01017 0.00000 0.02763 0.02763 2.06294 A1 1.94192 0.00319 0.00000 0.01726 0.01722 1.95914 A2 1.90825 -0.00019 0.00000 0.00318 0.00316 1.91141 A3 1.89006 -0.00101 0.00000 -0.00415 -0.00417 1.88589 A4 1.91982 -0.00128 0.00000 -0.00477 -0.00485 1.91497 A5 1.92013 -0.00065 0.00000 -0.00134 -0.00136 1.91877 A6 1.88244 -0.00014 0.00000 -0.01101 -0.01103 1.87141 A7 1.94192 0.00319 0.00000 0.01726 0.01722 1.95914 A8 1.89006 -0.00101 0.00000 -0.00415 -0.00417 1.88589 A9 1.90825 -0.00019 0.00000 0.00318 0.00316 1.91141 A10 1.92013 -0.00065 0.00000 -0.00134 -0.00136 1.91877 A11 1.91982 -0.00128 0.00000 -0.00477 -0.00485 1.91497 A12 1.88244 -0.00014 0.00000 -0.01101 -0.01103 1.87141 A13 2.17783 0.00169 0.00000 0.00752 0.00751 2.18534 A14 2.01570 -0.00046 0.00000 -0.00146 -0.00147 2.01423 A15 2.08960 -0.00123 0.00000 -0.00614 -0.00615 2.08345 A16 2.12626 -0.00024 0.00000 -0.00144 -0.00144 2.12483 A17 2.12695 0.00035 0.00000 0.00211 0.00211 2.12907 A18 2.02997 -0.00011 0.00000 -0.00068 -0.00068 2.02929 A19 2.12695 0.00035 0.00000 0.00211 0.00211 2.12907 A20 2.12626 -0.00024 0.00000 -0.00144 -0.00144 2.12483 A21 2.02997 -0.00011 0.00000 -0.00068 -0.00068 2.02929 A22 2.17783 0.00169 0.00000 0.00752 0.00751 2.18534 A23 2.01570 -0.00046 0.00000 -0.00146 -0.00147 2.01423 A24 2.08960 -0.00123 0.00000 -0.00614 -0.00615 2.08345 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02924 0.00050 0.00000 0.00633 0.00630 -1.02294 D3 1.01756 -0.00035 0.00000 -0.00743 -0.00747 1.01009 D4 -1.01756 0.00035 0.00000 0.00743 0.00747 -1.01009 D5 1.09479 0.00085 0.00000 0.01375 0.01378 1.10857 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02924 -0.00050 0.00000 -0.00633 -0.00630 1.02294 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.09479 -0.00085 0.00000 -0.01375 -0.01378 -1.10857 D10 2.00343 0.00024 0.00000 0.00917 0.00915 2.01258 D11 -1.12677 0.00042 0.00000 0.01747 0.01746 -1.10931 D12 -0.11386 -0.00076 0.00000 -0.00306 -0.00305 -0.11690 D13 3.03913 -0.00058 0.00000 0.00524 0.00527 3.04439 D14 -2.18512 0.00060 0.00000 0.01422 0.01422 -2.17090 D15 0.96786 0.00078 0.00000 0.02253 0.02253 0.99039 D16 -2.00343 -0.00024 0.00000 -0.00917 -0.00915 -2.01258 D17 1.12677 -0.00042 0.00000 -0.01747 -0.01746 1.10931 D18 2.18512 -0.00060 0.00000 -0.01422 -0.01422 2.17090 D19 -0.96786 -0.00078 0.00000 -0.02253 -0.02253 -0.99039 D20 0.11386 0.00076 0.00000 0.00306 0.00305 0.11690 D21 -3.03913 0.00058 0.00000 -0.00524 -0.00527 -3.04439 D22 -0.01643 -0.00012 0.00000 -0.00499 -0.00498 -0.02141 D23 3.12686 -0.00009 0.00000 -0.00420 -0.00419 3.12266 D24 3.13700 0.00007 0.00000 0.00361 0.00360 3.14060 D25 -0.00290 0.00009 0.00000 0.00440 0.00439 0.00150 D26 -3.12686 0.00009 0.00000 0.00420 0.00419 -3.12266 D27 0.00290 -0.00009 0.00000 -0.00440 -0.00439 -0.00150 D28 0.01643 0.00012 0.00000 0.00499 0.00498 0.02141 D29 -3.13700 -0.00007 0.00000 -0.00361 -0.00360 -3.14060 Item Value Threshold Converged? Maximum Force 0.022441 0.000450 NO RMS Force 0.005400 0.000300 NO Maximum Displacement 0.060804 0.001800 NO RMS Displacement 0.023394 0.001200 NO Predicted change in Energy=-2.241110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009064 0.004829 0.000416 2 6 0 0.009064 -0.004829 1.554167 3 6 0 1.411345 -0.003783 2.108879 4 6 0 1.958688 -0.992397 2.819420 5 6 0 -1.958688 0.992397 -1.264837 6 6 0 -1.411345 0.003783 -0.554297 7 1 0 -0.533513 0.882350 1.906297 8 1 0 -0.533558 -0.884386 1.921468 9 1 0 0.533558 0.884386 -0.366886 10 1 0 0.533513 -0.882350 -0.351715 11 1 0 1.401189 -1.893023 3.072060 12 1 0 2.983624 -0.943607 3.180166 13 1 0 -2.983624 0.943607 -1.625584 14 1 0 -1.401189 1.893023 -1.517478 15 1 0 -2.005540 -0.882518 -0.323815 16 1 0 2.005540 0.882518 1.878397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553887 0.000000 3 C 2.542293 1.508011 0.000000 4 C 3.579566 2.525310 1.334845 0.000000 5 C 2.525310 3.579566 4.871495 5.997200 0.000000 6 C 1.508011 2.542293 3.880739 4.871495 1.334845 7 H 2.162747 1.097940 2.146799 3.249544 3.478409 8 H 2.180881 1.096800 2.143182 2.651277 3.963062 9 H 1.096800 2.180881 2.772863 3.963062 2.651277 10 H 1.097940 2.162747 2.756263 3.478409 3.249544 11 H 3.876294 2.794153 2.120624 1.088926 6.198637 12 H 4.468393 3.517554 2.122024 1.087664 6.923339 13 H 3.517554 4.468393 5.844614 6.923339 1.087664 14 H 2.794153 3.876294 4.965751 6.198637 1.088926 15 H 2.208716 2.890637 4.285472 5.060346 2.098339 16 H 2.890637 2.208716 1.091659 2.098339 5.060346 6 7 8 9 10 6 C 0.000000 7 H 2.756263 0.000000 8 H 2.772863 1.766801 0.000000 9 H 2.143182 2.511176 3.082833 0.000000 10 H 2.146799 3.057994 2.511176 1.766801 0.000000 11 H 4.965751 3.578376 2.466669 4.504791 3.673766 12 H 5.844614 4.162585 3.736094 4.682517 4.298951 13 H 2.122024 4.298951 4.682517 3.736094 4.162585 14 H 2.120624 3.673766 4.504791 2.466669 3.578376 15 H 1.091659 3.202346 2.684778 3.093675 2.539207 16 H 4.285472 2.539207 3.093675 2.684778 3.202346 11 12 13 14 15 11 H 0.000000 12 H 1.848562 0.000000 13 H 7.024309 7.890809 0.000000 14 H 6.576574 7.024309 1.848562 0.000000 15 H 4.915169 6.096997 2.446627 3.081185 0.000000 16 H 3.081185 2.446627 6.096997 4.915169 4.904473 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009064 0.004829 -0.776876 2 6 0 0.009064 -0.004829 0.776876 3 6 0 1.411345 -0.003783 1.331588 4 6 0 1.958688 -0.992397 2.042128 5 6 0 -1.958688 0.992397 -2.042128 6 6 0 -1.411345 0.003783 -1.331588 7 1 0 -0.533513 0.882350 1.129006 8 1 0 -0.533558 -0.884386 1.144177 9 1 0 0.533558 0.884386 -1.144177 10 1 0 0.533513 -0.882350 -1.129006 11 1 0 1.401189 -1.893023 2.294769 12 1 0 2.983624 -0.943607 2.402875 13 1 0 -2.983624 0.943607 -2.402875 14 1 0 -1.401189 1.893023 -2.294769 15 1 0 -2.005540 -0.882518 -1.101106 16 1 0 2.005540 0.882518 1.101106 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8561063 1.3407745 1.3227170 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 211.4095032547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611618282 A.U. after 11 cycles Convg = 0.3558D-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 -0.003364120 0.000400995 0.002078446 2 6 0.003364120 -0.000400995 -0.002078446 3 6 -0.001852991 -0.001051774 -0.000009350 4 6 0.000057216 0.001029270 -0.000471432 5 6 -0.000057216 -0.001029270 0.000471432 6 6 0.001852991 0.001051774 0.000009350 7 1 -0.000581443 0.000172817 0.000674642 8 1 -0.000616450 -0.000114200 0.000277365 9 1 0.000616450 0.000114200 -0.000277365 10 1 0.000581443 -0.000172817 -0.000674642 11 1 -0.000107797 0.000333584 -0.000263462 12 1 -0.000509275 0.000333376 -0.000145493 13 1 0.000509275 -0.000333376 0.000145493 14 1 0.000107797 -0.000333584 0.000263462 15 1 -0.000686662 0.000368601 -0.000194420 16 1 0.000686662 -0.000368601 0.000194420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003364120 RMS 0.001003018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001957581 RMS 0.000601873 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= 9.62D-01 RLast= 1.17D-01 DXMaxT set to 3.50D-01 Eigenvalues --- 0.00230 0.00642 0.00644 0.01711 0.01714 Eigenvalues --- 0.03198 0.03199 0.03199 0.03199 0.04093 Eigenvalues --- 0.04094 0.05349 0.05419 0.09227 0.09244 Eigenvalues --- 0.12782 0.12798 0.15901 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21822 0.21958 Eigenvalues --- 0.22000 0.22003 0.27106 0.30825 0.31430 Eigenvalues --- 0.34948 0.35465 0.35507 0.35529 0.36355 Eigenvalues --- 0.36365 0.36648 0.36699 0.36807 0.37761 Eigenvalues --- 0.62913 0.671461000.000001000.000001000.00000 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=-1.13506881D-04. Quartic linear search produced a step of -0.01061. Iteration 1 RMS(Cart)= 0.00951843 RMS(Int)= 0.00004015 Iteration 2 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93642 -0.00180 0.00001 -0.00658 -0.00656 2.92986 R2 2.84973 -0.00187 0.00002 -0.00594 -0.00592 2.84381 R3 2.07265 0.00049 -0.00026 0.00218 0.00192 2.07457 R4 2.07481 0.00064 -0.00027 0.00264 0.00237 2.07718 R5 2.84973 -0.00187 0.00002 -0.00594 -0.00592 2.84381 R6 2.07481 0.00064 -0.00027 0.00264 0.00237 2.07718 R7 2.07265 0.00049 -0.00026 0.00218 0.00192 2.07457 R8 2.52249 -0.00196 -0.00038 -0.00190 -0.00227 2.52022 R9 2.06294 0.00003 -0.00029 0.00101 0.00072 2.06365 R10 2.05777 -0.00028 -0.00029 0.00013 -0.00015 2.05762 R11 2.05539 -0.00051 -0.00029 -0.00048 -0.00077 2.05462 R12 2.52249 -0.00196 -0.00038 -0.00190 -0.00227 2.52022 R13 2.05539 -0.00051 -0.00029 -0.00048 -0.00077 2.05462 R14 2.05777 -0.00028 -0.00029 0.00013 -0.00015 2.05762 R15 2.06294 0.00003 -0.00029 0.00101 0.00072 2.06365 A1 1.95914 0.00041 -0.00018 0.00374 0.00355 1.96269 A2 1.91141 -0.00008 -0.00003 0.00058 0.00054 1.91195 A3 1.88589 0.00013 0.00004 0.00134 0.00138 1.88727 A4 1.91497 0.00001 0.00005 0.00125 0.00130 1.91627 A5 1.91877 -0.00022 0.00001 -0.00116 -0.00115 1.91762 A6 1.87141 -0.00028 0.00012 -0.00622 -0.00611 1.86530 A7 1.95914 0.00041 -0.00018 0.00374 0.00355 1.96269 A8 1.88589 0.00013 0.00004 0.00134 0.00138 1.88727 A9 1.91141 -0.00008 -0.00003 0.00058 0.00054 1.91195 A10 1.91877 -0.00022 0.00001 -0.00116 -0.00115 1.91762 A11 1.91497 0.00001 0.00005 0.00125 0.00130 1.91627 A12 1.87141 -0.00028 0.00012 -0.00622 -0.00611 1.86530 A13 2.18534 0.00003 -0.00008 0.00039 0.00031 2.18564 A14 2.01423 0.00078 0.00002 0.00481 0.00482 2.01905 A15 2.08345 -0.00081 0.00007 -0.00514 -0.00508 2.07837 A16 2.12483 -0.00024 0.00002 -0.00156 -0.00155 2.12328 A17 2.12907 -0.00020 -0.00002 -0.00115 -0.00117 2.12790 A18 2.02929 0.00044 0.00001 0.00270 0.00270 2.03199 A19 2.12907 -0.00020 -0.00002 -0.00115 -0.00117 2.12790 A20 2.12483 -0.00024 0.00002 -0.00156 -0.00155 2.12328 A21 2.02929 0.00044 0.00001 0.00270 0.00270 2.03199 A22 2.18534 0.00003 -0.00008 0.00039 0.00031 2.18564 A23 2.01423 0.00078 0.00002 0.00481 0.00482 2.01905 A24 2.08345 -0.00081 0.00007 -0.00514 -0.00508 2.07837 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02294 0.00007 -0.00007 0.00182 0.00175 -1.02118 D3 1.01009 -0.00024 0.00008 -0.00453 -0.00445 1.00563 D4 -1.01009 0.00024 -0.00008 0.00453 0.00445 -1.00563 D5 1.10857 0.00030 -0.00015 0.00635 0.00621 1.11477 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02294 -0.00007 0.00007 -0.00182 -0.00175 1.02118 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.10857 -0.00030 0.00015 -0.00635 -0.00621 -1.11477 D10 2.01258 0.00010 -0.00010 0.01849 0.01840 2.03098 D11 -1.10931 0.00005 -0.00019 0.01555 0.01537 -1.09394 D12 -0.11690 -0.00008 0.00003 0.01433 0.01437 -0.10254 D13 3.04439 -0.00013 -0.00006 0.01139 0.01133 3.05573 D14 -2.17090 0.00038 -0.00015 0.02186 0.02171 -2.14919 D15 0.99039 0.00033 -0.00024 0.01892 0.01868 1.00907 D16 -2.01258 -0.00010 0.00010 -0.01849 -0.01840 -2.03098 D17 1.10931 -0.00005 0.00019 -0.01555 -0.01537 1.09394 D18 2.17090 -0.00038 0.00015 -0.02186 -0.02171 2.14919 D19 -0.99039 -0.00033 0.00024 -0.01892 -0.01868 -1.00907 D20 0.11690 0.00008 -0.00003 -0.01433 -0.01437 0.10254 D21 -3.04439 0.00013 0.00006 -0.01139 -0.01133 -3.05573 D22 -0.02141 0.00007 0.00005 0.00271 0.00276 -0.01865 D23 3.12266 0.00020 0.00004 0.00669 0.00673 3.12940 D24 3.14060 0.00000 -0.00004 -0.00044 -0.00047 3.14013 D25 0.00150 0.00013 -0.00005 0.00354 0.00350 0.00499 D26 -3.12266 -0.00020 -0.00004 -0.00669 -0.00673 -3.12940 D27 -0.00150 -0.00013 0.00005 -0.00354 -0.00350 -0.00499 D28 0.02141 -0.00007 -0.00005 -0.00271 -0.00276 0.01865 D29 -3.14060 0.00000 0.00004 0.00044 0.00047 -3.14013 Item Value Threshold Converged? Maximum Force 0.001958 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.021485 0.001800 NO RMS Displacement 0.009519 0.001200 NO Predicted change in Energy=-5.769343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012900 0.010891 0.002268 2 6 0 0.012900 -0.010891 1.552314 3 6 0 1.413025 -0.008829 2.103951 4 6 0 1.958331 -0.991352 2.822209 5 6 0 -1.958331 0.991352 -1.267627 6 6 0 -1.413025 0.008829 -0.549368 7 1 0 -0.533259 0.870980 1.915969 8 1 0 -0.528789 -0.893657 1.916314 9 1 0 0.528789 0.893657 -0.361732 10 1 0 0.533259 -0.870980 -0.361387 11 1 0 1.398334 -1.888560 3.081063 12 1 0 2.981708 -0.938085 3.185511 13 1 0 -2.981708 0.938085 -1.630929 14 1 0 -1.398334 1.888560 -1.526481 15 1 0 -2.012747 -0.873193 -0.315022 16 1 0 2.012747 0.873193 1.869605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550413 0.000000 3 C 2.539827 1.504878 0.000000 4 C 3.583616 2.521634 1.333643 0.000000 5 C 2.521634 3.583616 4.871748 5.999842 0.000000 6 C 1.504878 2.539827 3.876464 4.871748 1.333643 7 H 2.161661 1.099196 2.144160 3.239995 3.490072 8 H 2.178972 1.097816 2.142142 2.648765 3.966651 9 H 1.097816 2.178972 2.770549 3.966651 2.648765 10 H 1.099196 2.161661 2.755936 3.490072 3.239995 11 H 3.883101 2.789649 2.118573 1.088846 6.202595 12 H 4.472278 3.512954 2.119919 1.087257 6.925110 13 H 3.512954 4.472278 5.844626 6.925110 1.087257 14 H 2.789649 3.883101 4.968285 6.202595 1.088846 15 H 2.209449 2.886825 4.281877 5.062177 2.094503 16 H 2.886825 2.209449 1.092038 2.094503 5.062177 6 7 8 9 10 6 C 0.000000 7 H 2.755936 0.000000 8 H 2.770549 1.764643 0.000000 9 H 2.142142 2.513241 3.082605 0.000000 10 H 2.144160 3.059123 2.513241 1.764643 0.000000 11 H 4.968285 3.564205 2.461763 4.511061 3.692463 12 H 5.844626 4.152041 3.733153 4.685618 4.310440 13 H 2.119919 4.310440 4.685618 3.733153 4.152041 14 H 2.118573 3.692463 4.511061 2.461763 3.564205 15 H 1.092038 3.195050 2.679816 3.095698 2.546429 16 H 4.281877 2.546429 3.095698 2.679816 3.195050 11 12 13 14 15 11 H 0.000000 12 H 1.849699 0.000000 13 H 7.026916 7.891796 0.000000 14 H 6.581599 7.026916 1.849699 0.000000 15 H 4.919333 6.099388 2.439512 3.077729 0.000000 16 H 3.077729 2.439512 6.099388 4.919333 4.901741 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012900 0.010891 -0.775023 2 6 0 0.012900 -0.010891 0.775023 3 6 0 1.413025 -0.008829 1.326660 4 6 0 1.958331 -0.991352 2.044918 5 6 0 -1.958331 0.991352 -2.044918 6 6 0 -1.413025 0.008829 -1.326660 7 1 0 -0.533259 0.870980 1.138678 8 1 0 -0.528789 -0.893657 1.139023 9 1 0 0.528789 0.893657 -1.139023 10 1 0 0.533259 -0.870980 -1.138678 11 1 0 1.398334 -1.888560 2.303772 12 1 0 2.981708 -0.938085 2.408220 13 1 0 -2.981708 0.938085 -2.408220 14 1 0 -1.398334 1.888560 -2.303772 15 1 0 -2.012747 -0.873193 -1.092314 16 1 0 2.012747 0.873193 1.092314 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0088390 1.3408043 1.3219340 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 211.5600670462 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611694822 A.U. after 9 cycles Convg = 0.7919D-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 -0.000877829 0.000069903 0.000806014 2 6 0.000877829 -0.000069903 -0.000806014 3 6 -0.000414791 -0.000091339 0.000017234 4 6 0.000138502 0.000058163 0.000261148 5 6 -0.000138502 -0.000058163 -0.000261148 6 6 0.000414791 0.000091339 -0.000017234 7 1 -0.000159396 -0.000074440 0.000225564 8 1 -0.000054212 0.000089505 0.000061979 9 1 0.000054212 -0.000089505 -0.000061979 10 1 0.000159396 0.000074440 -0.000225564 11 1 0.000096411 0.000160353 -0.000132378 12 1 -0.000250496 0.000062892 -0.000099518 13 1 0.000250496 -0.000062892 0.000099518 14 1 -0.000096411 -0.000160353 0.000132378 15 1 -0.000099425 0.000257818 0.000023589 16 1 0.000099425 -0.000257818 -0.000023589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877829 RMS 0.000288621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000475940 RMS 0.000151682 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.33D+00 RLast= 6.39D-02 DXMaxT set to 3.50D-01 Eigenvalues --- 0.00230 0.00472 0.00644 0.01703 0.01704 Eigenvalues --- 0.03145 0.03199 0.03199 0.03234 0.04058 Eigenvalues --- 0.04059 0.04956 0.05405 0.09137 0.09289 Eigenvalues --- 0.12812 0.12866 0.15609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16044 0.21214 0.21948 Eigenvalues --- 0.22000 0.22021 0.26961 0.31430 0.31865 Eigenvalues --- 0.35202 0.35465 0.35529 0.35594 0.36355 Eigenvalues --- 0.36432 0.36648 0.36718 0.36807 0.37531 Eigenvalues --- 0.62913 0.676531000.000001000.000001000.00000 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=-1.69480569D-05. Quartic linear search produced a step of 0.50427. Iteration 1 RMS(Cart)= 0.01182634 RMS(Int)= 0.00005012 Iteration 2 RMS(Cart)= 0.00007037 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92986 -0.00048 -0.00331 -0.00029 -0.00360 2.92626 R2 2.84381 -0.00030 -0.00299 0.00065 -0.00234 2.84147 R3 2.07457 -0.00002 0.00097 -0.00048 0.00049 2.07506 R4 2.07718 0.00009 0.00120 -0.00013 0.00106 2.07824 R5 2.84381 -0.00030 -0.00299 0.00065 -0.00234 2.84147 R6 2.07718 0.00009 0.00120 -0.00013 0.00106 2.07824 R7 2.07457 -0.00002 0.00097 -0.00048 0.00049 2.07506 R8 2.52022 -0.00020 -0.00115 0.00079 -0.00036 2.51986 R9 2.06365 -0.00015 0.00036 -0.00053 -0.00017 2.06349 R10 2.05762 -0.00021 -0.00008 -0.00048 -0.00056 2.05706 R11 2.05462 -0.00027 -0.00039 -0.00047 -0.00086 2.05376 R12 2.52022 -0.00020 -0.00115 0.00079 -0.00036 2.51986 R13 2.05462 -0.00027 -0.00039 -0.00047 -0.00086 2.05376 R14 2.05762 -0.00021 -0.00008 -0.00048 -0.00056 2.05706 R15 2.06365 -0.00015 0.00036 -0.00053 -0.00017 2.06349 A1 1.96269 0.00035 0.00179 0.00215 0.00394 1.96663 A2 1.91195 -0.00002 0.00027 0.00046 0.00073 1.91268 A3 1.88727 -0.00003 0.00070 -0.00002 0.00067 1.88795 A4 1.91627 -0.00013 0.00066 -0.00117 -0.00053 1.91574 A5 1.91762 -0.00012 -0.00058 -0.00025 -0.00084 1.91678 A6 1.86530 -0.00007 -0.00308 -0.00133 -0.00441 1.86089 A7 1.96269 0.00035 0.00179 0.00215 0.00394 1.96663 A8 1.88727 -0.00003 0.00070 -0.00002 0.00067 1.88795 A9 1.91195 -0.00002 0.00027 0.00046 0.00073 1.91268 A10 1.91762 -0.00012 -0.00058 -0.00025 -0.00084 1.91678 A11 1.91627 -0.00013 0.00066 -0.00117 -0.00053 1.91574 A12 1.86530 -0.00007 -0.00308 -0.00133 -0.00441 1.86089 A13 2.18564 0.00016 0.00015 0.00108 0.00124 2.18688 A14 2.01905 0.00009 0.00243 -0.00072 0.00171 2.02076 A15 2.07837 -0.00025 -0.00256 -0.00036 -0.00293 2.07545 A16 2.12328 -0.00001 -0.00078 0.00045 -0.00033 2.12295 A17 2.12790 -0.00007 -0.00059 -0.00022 -0.00082 2.12708 A18 2.03199 0.00008 0.00136 -0.00021 0.00115 2.03314 A19 2.12790 -0.00007 -0.00059 -0.00022 -0.00082 2.12708 A20 2.12328 -0.00001 -0.00078 0.00045 -0.00033 2.12295 A21 2.03199 0.00008 0.00136 -0.00021 0.00115 2.03314 A22 2.18564 0.00016 0.00015 0.00108 0.00124 2.18688 A23 2.01905 0.00009 0.00243 -0.00072 0.00171 2.02076 A24 2.07837 -0.00025 -0.00256 -0.00036 -0.00293 2.07545 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02118 0.00006 0.00088 0.00104 0.00193 -1.01926 D3 1.00563 -0.00006 -0.00225 -0.00030 -0.00255 1.00308 D4 -1.00563 0.00006 0.00225 0.00030 0.00255 -1.00308 D5 1.11477 0.00012 0.00313 0.00134 0.00448 1.11925 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02118 -0.00006 -0.00088 -0.00104 -0.00193 1.01926 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11477 -0.00012 -0.00313 -0.00134 -0.00448 -1.11925 D10 2.03098 0.00009 0.00928 0.01286 0.02214 2.05313 D11 -1.09394 0.00007 0.00775 0.01261 0.02036 -1.07358 D12 -0.10254 -0.00003 0.00725 0.01163 0.01887 -0.08366 D13 3.05573 -0.00004 0.00571 0.01138 0.01709 3.07282 D14 -2.14919 0.00021 0.01095 0.01408 0.02503 -2.12416 D15 1.00907 0.00019 0.00942 0.01384 0.02325 1.03232 D16 -2.03098 -0.00009 -0.00928 -0.01286 -0.02214 -2.05313 D17 1.09394 -0.00007 -0.00775 -0.01261 -0.02036 1.07358 D18 2.14919 -0.00021 -0.01095 -0.01408 -0.02503 2.12416 D19 -1.00907 -0.00019 -0.00942 -0.01384 -0.02325 -1.03232 D20 0.10254 0.00003 -0.00725 -0.01163 -0.01887 0.08366 D21 -3.05573 0.00004 -0.00571 -0.01138 -0.01709 -3.07282 D22 -0.01865 0.00007 0.00139 0.00264 0.00403 -0.01462 D23 3.12940 0.00004 0.00340 -0.00046 0.00293 3.13232 D24 3.14013 0.00005 -0.00024 0.00239 0.00215 -3.14090 D25 0.00499 0.00002 0.00176 -0.00072 0.00105 0.00605 D26 -3.12940 -0.00004 -0.00340 0.00046 -0.00293 -3.13232 D27 -0.00499 -0.00002 -0.00176 0.00072 -0.00105 -0.00605 D28 0.01865 -0.00007 -0.00139 -0.00264 -0.00403 0.01462 D29 -3.14013 -0.00005 0.00024 -0.00239 -0.00215 3.14090 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.028898 0.001800 NO RMS Displacement 0.011818 0.001200 NO Predicted change in Energy=-1.841763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016737 0.018098 0.003428 2 6 0 0.016737 -0.018098 1.551154 3 6 0 1.416228 -0.015389 2.101017 4 6 0 1.959683 -0.990978 2.829702 5 6 0 -1.959683 0.990978 -1.275119 6 6 0 -1.416228 0.015389 -0.546435 7 1 0 -0.533200 0.857136 1.926661 8 1 0 -0.521626 -0.905164 1.910381 9 1 0 0.521626 0.905164 -0.355798 10 1 0 0.533200 -0.857136 -0.372078 11 1 0 1.398526 -1.884811 3.096355 12 1 0 2.982547 -0.934507 3.192603 13 1 0 -2.982547 0.934507 -1.638021 14 1 0 -1.398526 1.884811 -1.541773 15 1 0 -2.019998 -0.861603 -0.304151 16 1 0 2.019998 0.861603 1.858734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548510 0.000000 3 C 2.540549 1.503640 0.000000 4 C 3.593367 2.521155 1.333453 0.000000 5 C 2.521155 3.593367 4.879329 6.011583 0.000000 6 C 1.503640 2.540549 3.877210 4.879329 1.333453 7 H 2.160912 1.099759 2.142888 3.231945 3.507729 8 H 2.178025 1.098074 2.140870 2.647529 3.976276 9 H 1.098074 2.178025 2.771943 3.976276 2.647529 10 H 1.099759 2.160912 2.757622 3.507729 3.231945 11 H 3.897464 2.789553 2.117959 1.088549 6.217517 12 H 4.480401 3.511437 2.118890 1.086801 6.934960 13 H 3.511437 4.480401 5.850806 6.934960 1.086801 14 H 2.789553 3.897464 4.980313 6.217517 1.088549 15 H 2.209419 2.881310 4.278851 5.067113 2.092480 16 H 2.881310 2.209419 1.091950 2.092480 5.067113 6 7 8 9 10 6 C 0.000000 7 H 2.757622 0.000000 8 H 2.771943 1.762413 0.000000 9 H 2.140870 2.514872 3.082407 0.000000 10 H 2.142888 3.059434 2.514872 1.762413 0.000000 11 H 4.980313 3.552186 2.460331 4.524409 3.719534 12 H 5.850806 4.144040 3.731513 4.693791 4.325765 13 H 2.118890 4.325765 4.693791 3.731513 4.144040 14 H 2.117959 3.719534 4.524409 2.460331 3.552186 15 H 1.091950 3.184518 2.674166 3.095802 2.554105 16 H 4.278851 2.554105 3.095802 2.674166 3.184518 11 12 13 14 15 11 H 0.000000 12 H 1.849720 0.000000 13 H 7.039650 7.900031 0.000000 14 H 6.598922 7.039650 1.849720 0.000000 15 H 4.929168 6.103938 2.435513 3.075829 0.000000 16 H 3.075829 2.435513 6.103938 4.929168 4.895822 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016737 0.018098 -0.773863 2 6 0 0.016737 -0.018098 0.773863 3 6 0 1.416228 -0.015389 1.323726 4 6 0 1.959683 -0.990978 2.052411 5 6 0 -1.959683 0.990978 -2.052411 6 6 0 -1.416228 0.015389 -1.323726 7 1 0 -0.533200 0.857136 1.149370 8 1 0 -0.521626 -0.905164 1.133089 9 1 0 0.521626 0.905164 -1.133089 10 1 0 0.533200 -0.857136 -1.149370 11 1 0 1.398526 -1.884811 2.319064 12 1 0 2.982547 -0.934507 2.415312 13 1 0 -2.982547 0.934507 -2.415312 14 1 0 -1.398526 1.884811 -2.319064 15 1 0 -2.019998 -0.861603 -1.081442 16 1 0 2.019998 0.861603 1.081442 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1805213 1.3371676 1.3174392 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 211.5394396692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611716184 A.U. after 9 cycles Convg = 0.8864D-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 0.000492901 -0.000029675 -0.000024084 2 6 -0.000492901 0.000029675 0.000024084 3 6 0.000361954 0.000061425 -0.000024118 4 6 -0.000106222 -0.000083295 0.000094262 5 6 0.000106222 0.000083295 -0.000094262 6 6 -0.000361954 -0.000061425 0.000024118 7 1 0.000082830 -0.000040262 0.000007984 8 1 0.000097328 0.000014311 -0.000060252 9 1 -0.000097328 -0.000014311 0.000060252 10 1 -0.000082830 0.000040262 -0.000007984 11 1 0.000052562 -0.000019798 0.000010816 12 1 0.000013419 -0.000002872 0.000031960 13 1 -0.000013419 0.000002872 -0.000031960 14 1 -0.000052562 0.000019798 -0.000010816 15 1 0.000079502 0.000014071 0.000089528 16 1 -0.000079502 -0.000014071 -0.000089528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492901 RMS 0.000136588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230712 RMS 0.000063107 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= 7.55D-02 DXMaxT set to 3.50D-01 Eigenvalues --- 0.00230 0.00327 0.00644 0.01694 0.01701 Eigenvalues --- 0.03127 0.03199 0.03199 0.03236 0.04025 Eigenvalues --- 0.04028 0.05392 0.05433 0.09173 0.09335 Eigenvalues --- 0.12842 0.12897 0.15932 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16826 0.21795 0.21943 Eigenvalues --- 0.22000 0.22022 0.27011 0.31430 0.33531 Eigenvalues --- 0.35393 0.35465 0.35529 0.35796 0.36355 Eigenvalues --- 0.36469 0.36648 0.36730 0.36807 0.37445 Eigenvalues --- 0.62913 0.692941000.000001000.000001000.00000 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=-4.10915154D-06. Quartic linear search produced a step of 0.20485. Iteration 1 RMS(Cart)= 0.00577703 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92626 0.00001 -0.00074 -0.00012 -0.00086 2.92540 R2 2.84147 0.00023 -0.00048 0.00062 0.00014 2.84161 R3 2.07506 -0.00008 0.00010 -0.00012 -0.00003 2.07503 R4 2.07824 -0.00007 0.00022 -0.00013 0.00009 2.07833 R5 2.84147 0.00023 -0.00048 0.00062 0.00014 2.84161 R6 2.07824 -0.00007 0.00022 -0.00013 0.00009 2.07833 R7 2.07506 -0.00008 0.00010 -0.00012 -0.00003 2.07503 R8 2.51986 0.00013 -0.00007 0.00014 0.00006 2.51992 R9 2.06349 -0.00004 -0.00003 -0.00001 -0.00005 2.06344 R10 2.05706 -0.00001 -0.00011 0.00005 -0.00007 2.05699 R11 2.05376 0.00002 -0.00018 0.00013 -0.00005 2.05371 R12 2.51986 0.00013 -0.00007 0.00014 0.00006 2.51992 R13 2.05376 0.00002 -0.00018 0.00013 -0.00005 2.05371 R14 2.05706 -0.00001 -0.00011 0.00005 -0.00007 2.05699 R15 2.06349 -0.00004 -0.00003 -0.00001 -0.00005 2.06344 A1 1.96663 -0.00005 0.00081 -0.00057 0.00024 1.96687 A2 1.91268 0.00002 0.00015 0.00012 0.00026 1.91294 A3 1.88795 0.00003 0.00014 0.00024 0.00038 1.88833 A4 1.91574 0.00000 -0.00011 -0.00006 -0.00017 1.91557 A5 1.91678 -0.00001 -0.00017 -0.00035 -0.00052 1.91626 A6 1.86089 0.00002 -0.00090 0.00069 -0.00021 1.86069 A7 1.96663 -0.00005 0.00081 -0.00057 0.00024 1.96687 A8 1.88795 0.00003 0.00014 0.00024 0.00038 1.88833 A9 1.91268 0.00002 0.00015 0.00012 0.00026 1.91294 A10 1.91678 -0.00001 -0.00017 -0.00035 -0.00052 1.91626 A11 1.91574 0.00000 -0.00011 -0.00006 -0.00017 1.91557 A12 1.86089 0.00002 -0.00090 0.00069 -0.00021 1.86069 A13 2.18688 0.00000 0.00025 -0.00012 0.00013 2.18701 A14 2.02076 -0.00010 0.00035 -0.00055 -0.00020 2.02056 A15 2.07545 0.00011 -0.00060 0.00069 0.00009 2.07554 A16 2.12295 0.00007 -0.00007 0.00039 0.00032 2.12327 A17 2.12708 -0.00002 -0.00017 -0.00015 -0.00031 2.12677 A18 2.03314 -0.00005 0.00024 -0.00024 -0.00001 2.03313 A19 2.12708 -0.00002 -0.00017 -0.00015 -0.00031 2.12677 A20 2.12295 0.00007 -0.00007 0.00039 0.00032 2.12327 A21 2.03314 -0.00005 0.00024 -0.00024 -0.00001 2.03313 A22 2.18688 0.00000 0.00025 -0.00012 0.00013 2.18701 A23 2.02076 -0.00010 0.00035 -0.00055 -0.00020 2.02056 A24 2.07545 0.00011 -0.00060 0.00069 0.00009 2.07554 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01926 -0.00003 0.00039 -0.00063 -0.00024 -1.01950 D3 1.00308 0.00002 -0.00052 0.00039 -0.00013 1.00295 D4 -1.00308 -0.00002 0.00052 -0.00039 0.00013 -1.00295 D5 1.11925 -0.00005 0.00092 -0.00102 -0.00011 1.11914 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01926 0.00003 -0.00039 0.00063 0.00024 1.01950 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11925 0.00005 -0.00092 0.00102 0.00011 -1.11914 D10 2.05313 0.00005 0.00454 0.00685 0.01139 2.06452 D11 -1.07358 0.00002 0.00417 0.00504 0.00921 -1.06437 D12 -0.08366 0.00006 0.00387 0.00714 0.01101 -0.07265 D13 3.07282 0.00004 0.00350 0.00533 0.00883 3.08165 D14 -2.12416 0.00004 0.00513 0.00654 0.01167 -2.11249 D15 1.03232 0.00001 0.00476 0.00473 0.00949 1.04181 D16 -2.05313 -0.00005 -0.00454 -0.00685 -0.01139 -2.06452 D17 1.07358 -0.00002 -0.00417 -0.00504 -0.00921 1.06437 D18 2.12416 -0.00004 -0.00513 -0.00654 -0.01167 2.11249 D19 -1.03232 -0.00001 -0.00476 -0.00473 -0.00949 -1.04181 D20 0.08366 -0.00006 -0.00387 -0.00714 -0.01101 0.07265 D21 -3.07282 -0.00004 -0.00350 -0.00533 -0.00883 -3.08165 D22 -0.01462 0.00003 0.00083 0.00126 0.00208 -0.01254 D23 3.13232 0.00004 0.00060 0.00197 0.00257 3.13489 D24 -3.14090 0.00000 0.00044 -0.00060 -0.00016 -3.14106 D25 0.00605 0.00001 0.00022 0.00011 0.00033 0.00637 D26 -3.13232 -0.00004 -0.00060 -0.00197 -0.00257 -3.13489 D27 -0.00605 -0.00001 -0.00022 -0.00011 -0.00033 -0.00637 D28 0.01462 -0.00003 -0.00083 -0.00126 -0.00208 0.01254 D29 3.14090 0.00000 -0.00044 0.00060 0.00016 3.14106 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.014944 0.001800 NO RMS Displacement 0.005776 0.001200 NO Predicted change in Energy=-2.692490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017837 0.021643 0.003772 2 6 0 0.017837 -0.021643 1.550810 3 6 0 1.418019 -0.018699 2.099118 4 6 0 1.960343 -0.991036 2.833033 5 6 0 -1.960343 0.991036 -1.278451 6 6 0 -1.418019 0.018699 -0.544536 7 1 0 -0.533054 0.850790 1.931535 8 1 0 -0.518316 -0.911280 1.906934 9 1 0 0.518316 0.911280 -0.352352 10 1 0 0.533054 -0.850790 -0.376953 11 1 0 1.398571 -1.883061 3.104263 12 1 0 2.983004 -0.933128 3.196206 13 1 0 -2.983004 0.933128 -1.641624 14 1 0 -1.398571 1.883061 -1.549681 15 1 0 -2.022536 -0.856567 -0.298019 16 1 0 2.022536 0.856567 1.852602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548055 0.000000 3 C 2.540430 1.503716 0.000000 4 C 3.597699 2.521339 1.333487 0.000000 5 C 2.521339 3.597699 4.882712 6.017034 0.000000 6 C 1.503716 2.540430 3.877295 4.882712 1.333487 7 H 2.160834 1.099805 2.142611 3.228320 3.515798 8 H 2.177809 1.098060 2.140801 2.647220 3.980569 9 H 1.098060 2.177809 2.772009 3.980569 2.647220 10 H 1.099805 2.160834 2.757983 3.515798 3.228320 11 H 3.904760 2.790075 2.118145 1.088513 6.225024 12 H 4.484224 3.511460 2.118717 1.086777 6.939859 13 H 3.511460 4.484224 5.853899 6.939859 1.086777 14 H 2.790075 3.904760 4.986342 6.225024 1.088513 15 H 2.209332 2.877219 4.276179 5.068027 2.092547 16 H 2.877219 2.209332 1.091926 2.092547 5.068027 6 7 8 9 10 6 C 0.000000 7 H 2.757983 0.000000 8 H 2.772009 1.762303 0.000000 9 H 2.140801 2.514990 3.082321 0.000000 10 H 2.142611 3.059588 2.514990 1.762303 0.000000 11 H 4.986342 3.546887 2.460165 4.531156 3.732769 12 H 5.853899 4.140582 3.731212 4.697743 4.333186 13 H 2.118717 4.333186 4.697743 3.731212 4.140582 14 H 2.118145 3.732769 4.531156 2.460165 3.546887 15 H 1.091926 3.178764 2.669736 3.095830 2.556815 16 H 4.276179 2.556815 3.095830 2.669736 3.178764 11 12 13 14 15 11 H 0.000000 12 H 1.849663 0.000000 13 H 7.046457 7.904477 0.000000 14 H 6.608091 7.046457 1.849663 0.000000 15 H 4.932868 6.104990 2.435319 3.075963 0.000000 16 H 3.075963 2.435319 6.104990 4.932868 4.891074 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017837 0.021643 -0.773519 2 6 0 0.017837 -0.021643 0.773519 3 6 0 1.418019 -0.018699 1.321827 4 6 0 1.960343 -0.991036 2.055742 5 6 0 -1.960343 0.991036 -2.055742 6 6 0 -1.418019 0.018699 -1.321827 7 1 0 -0.533054 0.850790 1.154244 8 1 0 -0.518316 -0.911280 1.129643 9 1 0 0.518316 0.911280 -1.129643 10 1 0 0.533054 -0.850790 -1.154244 11 1 0 1.398571 -1.883061 2.326972 12 1 0 2.983004 -0.933128 2.418915 13 1 0 -2.983004 0.933128 -2.418915 14 1 0 -1.398571 1.883061 -2.326972 15 1 0 -2.022536 -0.856567 -1.075310 16 1 0 2.022536 0.856567 1.075310 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2518297 1.3355551 1.3153647 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 211.5112956007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611719838 A.U. after 8 cycles Convg = 0.5362D-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 0.000396363 -0.000013799 -0.000111206 2 6 -0.000396363 0.000013799 0.000111206 3 6 0.000282999 0.000033446 0.000078074 4 6 -0.000087608 -0.000011928 0.000041641 5 6 0.000087608 0.000011928 -0.000041641 6 6 -0.000282999 -0.000033446 -0.000078074 7 1 0.000077538 -0.000020371 -0.000023272 8 1 0.000078893 0.000012749 -0.000046861 9 1 -0.000078893 -0.000012749 0.000046861 10 1 -0.000077538 0.000020371 0.000023272 11 1 0.000027620 -0.000024616 0.000008122 12 1 0.000044577 -0.000032813 0.000012579 13 1 -0.000044577 0.000032813 -0.000012579 14 1 -0.000027620 0.000024616 -0.000008122 15 1 0.000061164 -0.000001596 0.000073799 16 1 -0.000061164 0.000001596 -0.000073799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396363 RMS 0.000111039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213626 RMS 0.000053023 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= 3.61D-02 DXMaxT set to 3.50D-01 Eigenvalues --- 0.00230 0.00230 0.00644 0.01701 0.01755 Eigenvalues --- 0.03142 0.03199 0.03199 0.03316 0.04023 Eigenvalues --- 0.04025 0.05347 0.05390 0.09191 0.09339 Eigenvalues --- 0.12844 0.12894 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16235 0.21764 0.21943 Eigenvalues --- 0.22000 0.22040 0.27459 0.31430 0.32394 Eigenvalues --- 0.35158 0.35465 0.35529 0.35538 0.36355 Eigenvalues --- 0.36399 0.36648 0.36701 0.36807 0.37999 Eigenvalues --- 0.62913 0.688371000.000001000.000001000.00000 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=-9.98231381D-07. Quartic linear search produced a step of 0.55011. Iteration 1 RMS(Cart)= 0.00358132 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92540 0.00012 -0.00047 0.00054 0.00007 2.92547 R2 2.84161 0.00021 0.00008 0.00058 0.00066 2.84227 R3 2.07503 -0.00006 -0.00001 -0.00016 -0.00018 2.07486 R4 2.07833 -0.00006 0.00005 -0.00018 -0.00013 2.07820 R5 2.84161 0.00021 0.00008 0.00058 0.00066 2.84227 R6 2.07833 -0.00006 0.00005 -0.00018 -0.00013 2.07820 R7 2.07503 -0.00006 -0.00001 -0.00016 -0.00018 2.07486 R8 2.51992 0.00008 0.00003 -0.00002 0.00002 2.51994 R9 2.06344 -0.00002 -0.00003 -0.00005 -0.00007 2.06337 R10 2.05699 0.00001 -0.00004 0.00001 -0.00003 2.05696 R11 2.05371 0.00004 -0.00003 0.00011 0.00008 2.05379 R12 2.51992 0.00008 0.00003 -0.00002 0.00002 2.51994 R13 2.05371 0.00004 -0.00003 0.00011 0.00008 2.05379 R14 2.05699 0.00001 -0.00004 0.00001 -0.00003 2.05696 R15 2.06344 -0.00002 -0.00003 -0.00005 -0.00007 2.06337 A1 1.96687 -0.00003 0.00013 -0.00024 -0.00011 1.96676 A2 1.91294 0.00001 0.00015 -0.00004 0.00011 1.91305 A3 1.88833 0.00001 0.00021 -0.00002 0.00019 1.88852 A4 1.91557 0.00000 -0.00009 -0.00009 -0.00019 1.91538 A5 1.91626 -0.00001 -0.00029 -0.00016 -0.00044 1.91581 A6 1.86069 0.00003 -0.00011 0.00060 0.00049 1.86117 A7 1.96687 -0.00003 0.00013 -0.00024 -0.00011 1.96676 A8 1.88833 0.00001 0.00021 -0.00002 0.00019 1.88852 A9 1.91294 0.00001 0.00015 -0.00004 0.00011 1.91305 A10 1.91626 -0.00001 -0.00029 -0.00016 -0.00044 1.91581 A11 1.91557 0.00000 -0.00009 -0.00009 -0.00019 1.91538 A12 1.86069 0.00003 -0.00011 0.00060 0.00049 1.86117 A13 2.18701 0.00000 0.00007 -0.00004 0.00003 2.18705 A14 2.02056 -0.00009 -0.00011 -0.00045 -0.00056 2.02000 A15 2.07554 0.00009 0.00005 0.00048 0.00053 2.07607 A16 2.12327 0.00003 0.00018 0.00006 0.00024 2.12350 A17 2.12677 0.00001 -0.00017 0.00017 0.00000 2.12677 A18 2.03313 -0.00004 0.00000 -0.00023 -0.00023 2.03290 A19 2.12677 0.00001 -0.00017 0.00017 0.00000 2.12677 A20 2.12327 0.00003 0.00018 0.00006 0.00024 2.12350 A21 2.03313 -0.00004 0.00000 -0.00023 -0.00023 2.03290 A22 2.18701 0.00000 0.00007 -0.00004 0.00003 2.18705 A23 2.02056 -0.00009 -0.00011 -0.00045 -0.00056 2.02000 A24 2.07554 0.00009 0.00005 0.00048 0.00053 2.07607 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01950 -0.00002 -0.00013 -0.00037 -0.00050 -1.02000 D3 1.00295 0.00002 -0.00007 0.00031 0.00024 1.00319 D4 -1.00295 -0.00002 0.00007 -0.00031 -0.00024 -1.00319 D5 1.11914 -0.00004 -0.00006 -0.00068 -0.00074 1.11840 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.01950 0.00002 0.00013 0.00037 0.00050 1.02000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.11914 0.00004 0.00006 0.00068 0.00074 -1.11840 D10 2.06452 0.00001 0.00626 0.00048 0.00674 2.07126 D11 -1.06437 0.00002 0.00507 0.00148 0.00654 -1.05783 D12 -0.07265 0.00003 0.00606 0.00076 0.00682 -0.06584 D13 3.08165 0.00003 0.00486 0.00176 0.00662 3.08826 D14 -2.11249 0.00000 0.00642 0.00018 0.00660 -2.10590 D15 1.04181 0.00000 0.00522 0.00118 0.00640 1.04820 D16 -2.06452 -0.00001 -0.00626 -0.00048 -0.00674 -2.07126 D17 1.06437 -0.00002 -0.00507 -0.00148 -0.00654 1.05783 D18 2.11249 0.00000 -0.00642 -0.00018 -0.00660 2.10590 D19 -1.04181 0.00000 -0.00522 -0.00118 -0.00640 -1.04820 D20 0.07265 -0.00003 -0.00606 -0.00076 -0.00682 0.06584 D21 -3.08165 -0.00003 -0.00486 -0.00176 -0.00662 -3.08826 D22 -0.01254 0.00001 0.00115 -0.00017 0.00098 -0.01156 D23 3.13489 -0.00001 0.00141 -0.00130 0.00011 3.13500 D24 -3.14106 0.00002 -0.00009 0.00087 0.00078 -3.14027 D25 0.00637 -0.00001 0.00018 -0.00026 -0.00008 0.00629 D26 -3.13489 0.00001 -0.00141 0.00130 -0.00011 -3.13500 D27 -0.00637 0.00001 -0.00018 0.00026 0.00008 -0.00629 D28 0.01254 -0.00001 -0.00115 0.00017 -0.00098 0.01156 D29 3.14106 -0.00002 0.00009 -0.00087 -0.00078 3.14027 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009652 0.001800 NO RMS Displacement 0.003581 0.001200 NO Predicted change in Energy=-1.033952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 0.023826 0.003827 2 6 0 0.018198 -0.023826 1.550755 3 6 0 1.418996 -0.020532 2.098443 4 6 0 1.960688 -0.990925 2.835408 5 6 0 -1.960688 0.990925 -1.280826 6 6 0 -1.418996 0.020532 -0.543860 7 1 0 -0.533201 0.846931 1.934370 8 1 0 -0.516310 -0.915228 1.904641 9 1 0 0.516310 0.915228 -0.350058 10 1 0 0.533201 -0.846931 -0.379788 11 1 0 1.398615 -1.881903 3.109371 12 1 0 2.983613 -0.932807 3.197929 13 1 0 -2.983613 0.932807 -1.643346 14 1 0 -1.398615 1.881903 -1.554788 15 1 0 -2.023784 -0.853518 -0.293885 16 1 0 2.023784 0.853518 1.848467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548090 0.000000 3 C 2.540651 1.504064 0.000000 4 C 3.600495 2.521682 1.333496 0.000000 5 C 2.521682 3.600495 4.885158 6.020656 0.000000 6 C 1.504064 2.540651 3.877841 4.885158 1.333496 7 H 2.160955 1.099736 2.142542 3.226308 3.520787 8 H 2.177850 1.097967 2.140900 2.647183 3.983321 9 H 1.097967 2.177850 2.772300 3.983321 2.647183 10 H 1.099736 2.160955 2.758477 3.520787 3.226308 11 H 3.909420 2.790571 2.118276 1.088496 6.229918 12 H 4.486458 3.511853 2.118759 1.086819 6.943061 13 H 3.511853 4.486458 5.856006 6.943061 1.086819 14 H 2.790571 3.909420 4.990420 6.229918 1.088496 15 H 2.209240 2.874157 4.274322 5.068271 2.092846 16 H 2.874157 2.209240 1.091888 2.092846 5.068271 6 7 8 9 10 6 C 0.000000 7 H 2.758477 0.000000 8 H 2.772300 1.762491 0.000000 9 H 2.140900 2.514906 3.082295 0.000000 10 H 2.142542 3.059691 2.514906 1.762491 0.000000 11 H 4.990420 3.543878 2.460238 4.535422 3.740901 12 H 5.856006 4.139085 3.731269 4.700110 4.337275 13 H 2.118759 4.337275 4.700110 3.731269 4.139085 14 H 2.118276 3.740901 4.535422 2.460238 3.543878 15 H 1.091888 3.174663 2.666421 3.095755 2.558435 16 H 4.274322 2.558435 3.095755 2.666421 3.174663 11 12 13 14 15 11 H 0.000000 12 H 1.849553 0.000000 13 H 7.050875 7.907354 0.000000 14 H 6.614009 7.050875 1.849553 0.000000 15 H 4.934829 6.105168 2.435832 3.076238 0.000000 16 H 3.076238 2.435832 6.105168 4.934829 4.887377 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 0.023826 -0.773464 2 6 0 0.018198 -0.023826 0.773464 3 6 0 1.418996 -0.020532 1.321152 4 6 0 1.960688 -0.990925 2.058117 5 6 0 -1.960688 0.990925 -2.058117 6 6 0 -1.418996 0.020532 -1.321152 7 1 0 -0.533201 0.846931 1.157079 8 1 0 -0.516310 -0.915228 1.127350 9 1 0 0.516310 0.915228 -1.127350 10 1 0 0.533201 -0.846931 -1.157079 11 1 0 1.398615 -1.881903 2.332079 12 1 0 2.983613 -0.932807 2.420637 13 1 0 -2.983613 0.932807 -2.420637 14 1 0 -1.398615 1.881903 -2.332079 15 1 0 -2.023784 -0.853518 -1.071176 16 1 0 2.023784 0.853518 1.071176 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2902378 1.3344101 1.3139534 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 211.4804262044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611720971 A.U. after 7 cycles Convg = 0.8812D-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 0.000117461 -0.000015340 -0.000061835 2 6 -0.000117461 0.000015340 0.000061835 3 6 0.000078326 -0.000011986 -0.000002003 4 6 -0.000012020 -0.000001103 -0.000014589 5 6 0.000012020 0.000001103 0.000014589 6 6 -0.000078326 0.000011986 0.000002003 7 1 0.000017013 0.000004812 -0.000017708 8 1 0.000019492 0.000002698 -0.000010271 9 1 -0.000019492 -0.000002698 0.000010271 10 1 -0.000017013 -0.000004812 0.000017708 11 1 -0.000003992 -0.000011796 0.000014319 12 1 0.000018579 -0.000014982 0.000013059 13 1 -0.000018579 0.000014982 -0.000013059 14 1 0.000003992 0.000011796 -0.000014319 15 1 0.000015911 -0.000015234 0.000017342 16 1 -0.000015911 0.000015234 -0.000017342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117461 RMS 0.000033852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055429 RMS 0.000016821 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= 2.31D-02 DXMaxT set to 3.50D-01 Eigenvalues --- 0.00230 0.00234 0.00644 0.01702 0.01762 Eigenvalues --- 0.03142 0.03199 0.03199 0.03329 0.04025 Eigenvalues --- 0.04028 0.04854 0.05390 0.09209 0.09338 Eigenvalues --- 0.12843 0.12915 0.14860 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16077 0.21582 0.21944 Eigenvalues --- 0.22000 0.22031 0.27004 0.30266 0.31430 Eigenvalues --- 0.35151 0.35465 0.35522 0.35529 0.36355 Eigenvalues --- 0.36414 0.36648 0.36705 0.36807 0.38016 Eigenvalues --- 0.62913 0.679541000.000001000.000001000.00000 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=-1.09724999D-07. Quartic linear search produced a step of 0.11420. Iteration 1 RMS(Cart)= 0.00014293 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92547 0.00004 0.00001 0.00017 0.00018 2.92565 R2 2.84227 0.00006 0.00008 0.00016 0.00023 2.84250 R3 2.07486 -0.00001 -0.00002 -0.00004 -0.00006 2.07479 R4 2.07820 -0.00001 -0.00002 -0.00005 -0.00006 2.07813 R5 2.84227 0.00006 0.00008 0.00016 0.00023 2.84250 R6 2.07820 -0.00001 -0.00002 -0.00005 -0.00006 2.07813 R7 2.07486 -0.00001 -0.00002 -0.00004 -0.00006 2.07479 R8 2.51994 0.00003 0.00000 0.00002 0.00002 2.51996 R9 2.06337 0.00001 -0.00001 0.00001 0.00000 2.06337 R10 2.05696 0.00001 0.00000 0.00003 0.00003 2.05699 R11 2.05379 0.00002 0.00001 0.00005 0.00006 2.05385 R12 2.51994 0.00003 0.00000 0.00002 0.00002 2.51996 R13 2.05379 0.00002 0.00001 0.00005 0.00006 2.05385 R14 2.05696 0.00001 0.00000 0.00003 0.00003 2.05699 R15 2.06337 0.00001 -0.00001 0.00001 0.00000 2.06337 A1 1.96676 -0.00003 -0.00001 -0.00024 -0.00025 1.96651 A2 1.91305 0.00001 0.00001 -0.00004 -0.00003 1.91302 A3 1.88852 0.00000 0.00002 -0.00005 -0.00003 1.88849 A4 1.91538 0.00000 -0.00002 -0.00001 -0.00004 1.91534 A5 1.91581 0.00001 -0.00005 0.00012 0.00007 1.91589 A6 1.86117 0.00001 0.00006 0.00024 0.00030 1.86147 A7 1.96676 -0.00003 -0.00001 -0.00024 -0.00025 1.96651 A8 1.88852 0.00000 0.00002 -0.00005 -0.00003 1.88849 A9 1.91305 0.00001 0.00001 -0.00004 -0.00003 1.91302 A10 1.91581 0.00001 -0.00005 0.00012 0.00007 1.91589 A11 1.91538 0.00000 -0.00002 -0.00001 -0.00004 1.91534 A12 1.86117 0.00001 0.00006 0.00024 0.00030 1.86147 A13 2.18705 0.00000 0.00000 -0.00004 -0.00003 2.18701 A14 2.02000 -0.00003 -0.00006 -0.00016 -0.00023 2.01978 A15 2.07607 0.00003 0.00006 0.00020 0.00026 2.07633 A16 2.12350 0.00000 0.00003 -0.00001 0.00002 2.12352 A17 2.12677 0.00001 0.00000 0.00011 0.00011 2.12687 A18 2.03290 -0.00002 -0.00003 -0.00010 -0.00013 2.03278 A19 2.12677 0.00001 0.00000 0.00011 0.00011 2.12687 A20 2.12350 0.00000 0.00003 -0.00001 0.00002 2.12352 A21 2.03290 -0.00002 -0.00003 -0.00010 -0.00013 2.03278 A22 2.18705 0.00000 0.00000 -0.00004 -0.00003 2.18701 A23 2.02000 -0.00003 -0.00006 -0.00016 -0.00023 2.01978 A24 2.07607 0.00003 0.00006 0.00020 0.00026 2.07633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02000 0.00000 -0.00006 -0.00003 -0.00009 -1.02008 D3 1.00319 0.00001 0.00003 0.00021 0.00024 1.00343 D4 -1.00319 -0.00001 -0.00003 -0.00021 -0.00024 -1.00343 D5 1.11840 -0.00001 -0.00008 -0.00024 -0.00033 1.11808 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.02000 0.00000 0.00006 0.00003 0.00009 1.02008 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.11840 0.00001 0.00008 0.00024 0.00033 -1.11808 D10 2.07126 0.00000 0.00077 -0.00062 0.00015 2.07141 D11 -1.05783 0.00000 0.00075 -0.00080 -0.00006 -1.05789 D12 -0.06584 0.00001 0.00078 -0.00039 0.00039 -0.06545 D13 3.08826 0.00001 0.00076 -0.00057 0.00018 3.08844 D14 -2.10590 -0.00001 0.00075 -0.00075 0.00001 -2.10589 D15 1.04820 -0.00001 0.00073 -0.00093 -0.00020 1.04800 D16 -2.07126 0.00000 -0.00077 0.00062 -0.00015 -2.07141 D17 1.05783 0.00000 -0.00075 0.00080 0.00006 1.05789 D18 2.10590 0.00001 -0.00075 0.00075 -0.00001 2.10589 D19 -1.04820 0.00001 -0.00073 0.00093 0.00020 -1.04800 D20 0.06584 -0.00001 -0.00078 0.00039 -0.00039 0.06545 D21 -3.08826 -0.00001 -0.00076 0.00057 -0.00018 -3.08844 D22 -0.01156 0.00000 0.00011 -0.00016 -0.00004 -0.01160 D23 3.13500 0.00000 0.00001 0.00015 0.00016 3.13517 D24 -3.14027 -0.00001 0.00009 -0.00034 -0.00025 -3.14053 D25 0.00629 0.00000 -0.00001 -0.00004 -0.00005 0.00624 D26 -3.13500 0.00000 -0.00001 -0.00015 -0.00016 -3.13517 D27 -0.00629 0.00000 0.00001 0.00004 0.00005 -0.00624 D28 0.01156 0.00000 -0.00011 0.00016 0.00004 0.01160 D29 3.14027 0.00001 -0.00009 0.00034 0.00025 3.14053 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-6.689178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5481 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5041 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.098 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5041 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,8) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3335 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0919 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0885 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0885 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0919 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.6868 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.6098 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.2041 -DE/DX = 0.0 ! ! A4 A(6,1,9) 109.7432 -DE/DX = 0.0 ! ! A5 A(6,1,10) 109.768 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.6372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6868 -DE/DX = 0.0 ! ! A8 A(1,2,7) 108.2041 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.6098 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.768 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.7432 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.6372 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.3085 -DE/DX = 0.0 ! ! A14 A(2,3,16) 115.7376 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.9501 -DE/DX = 0.0 ! ! A16 A(3,4,11) 121.6677 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.8548 -DE/DX = 0.0 ! ! A18 A(11,4,12) 116.4769 -DE/DX = 0.0 ! ! A19 A(6,5,13) 121.8548 -DE/DX = 0.0 ! ! A20 A(6,5,14) 121.6677 -DE/DX = 0.0 ! ! A21 A(13,5,14) 116.4769 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.3085 -DE/DX = 0.0 ! ! A23 A(1,6,15) 115.7376 -DE/DX = 0.0 ! ! A24 A(5,6,15) 118.9501 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -58.4416 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 57.4786 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -57.4786 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) 64.0798 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 58.4416 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -64.0798 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 118.6743 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -60.6091 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -3.7722 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) 176.9444 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) -120.6589 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 60.0577 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -118.6743 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 60.6091 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 120.6589 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) -60.0577 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 3.7722 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) -176.9444 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -0.6622 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 179.6225 -DE/DX = 0.0 ! ! D24 D(16,3,4,11) -179.9245 -DE/DX = 0.0 ! ! D25 D(16,3,4,12) 0.3602 -DE/DX = 0.0 ! ! D26 D(13,5,6,1) -179.6225 -DE/DX = 0.0 ! ! D27 D(13,5,6,15) -0.3602 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) 0.6622 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) 179.9245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 0.023826 0.003827 2 6 0 0.018198 -0.023826 1.550755 3 6 0 1.418996 -0.020532 2.098443 4 6 0 1.960688 -0.990925 2.835408 5 6 0 -1.960688 0.990925 -1.280826 6 6 0 -1.418996 0.020532 -0.543860 7 1 0 -0.533201 0.846931 1.934370 8 1 0 -0.516310 -0.915228 1.904641 9 1 0 0.516310 0.915228 -0.350058 10 1 0 0.533201 -0.846931 -0.379788 11 1 0 1.398615 -1.881903 3.109371 12 1 0 2.983613 -0.932807 3.197929 13 1 0 -2.983613 0.932807 -1.643346 14 1 0 -1.398615 1.881903 -1.554788 15 1 0 -2.023784 -0.853518 -0.293885 16 1 0 2.023784 0.853518 1.848467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548090 0.000000 3 C 2.540651 1.504064 0.000000 4 C 3.600495 2.521682 1.333496 0.000000 5 C 2.521682 3.600495 4.885158 6.020656 0.000000 6 C 1.504064 2.540651 3.877841 4.885158 1.333496 7 H 2.160955 1.099736 2.142542 3.226308 3.520787 8 H 2.177850 1.097967 2.140900 2.647183 3.983321 9 H 1.097967 2.177850 2.772300 3.983321 2.647183 10 H 1.099736 2.160955 2.758477 3.520787 3.226308 11 H 3.909420 2.790571 2.118276 1.088496 6.229918 12 H 4.486458 3.511853 2.118759 1.086819 6.943061 13 H 3.511853 4.486458 5.856006 6.943061 1.086819 14 H 2.790571 3.909420 4.990420 6.229918 1.088496 15 H 2.209240 2.874157 4.274322 5.068271 2.092846 16 H 2.874157 2.209240 1.091888 2.092846 5.068271 6 7 8 9 10 6 C 0.000000 7 H 2.758477 0.000000 8 H 2.772300 1.762491 0.000000 9 H 2.140900 2.514906 3.082295 0.000000 10 H 2.142542 3.059691 2.514906 1.762491 0.000000 11 H 4.990420 3.543878 2.460238 4.535422 3.740901 12 H 5.856006 4.139085 3.731269 4.700110 4.337275 13 H 2.118759 4.337275 4.700110 3.731269 4.139085 14 H 2.118276 3.740901 4.535422 2.460238 3.543878 15 H 1.091888 3.174663 2.666421 3.095755 2.558435 16 H 4.274322 2.558435 3.095755 2.666421 3.174663 11 12 13 14 15 11 H 0.000000 12 H 1.849553 0.000000 13 H 7.050875 7.907354 0.000000 14 H 6.614009 7.050875 1.849553 0.000000 15 H 4.934829 6.105168 2.435832 3.076238 0.000000 16 H 3.076238 2.435832 6.105168 4.934829 4.887377 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 0.023826 -0.773464 2 6 0 0.018198 -0.023826 0.773464 3 6 0 1.418996 -0.020532 1.321152 4 6 0 1.960688 -0.990925 2.058117 5 6 0 -1.960688 0.990925 -2.058117 6 6 0 -1.418996 0.020532 -1.321152 7 1 0 -0.533201 0.846931 1.157079 8 1 0 -0.516310 -0.915228 1.127350 9 1 0 0.516310 0.915228 -1.127350 10 1 0 0.533201 -0.846931 -1.157079 11 1 0 1.398615 -1.881903 2.332079 12 1 0 2.983613 -0.932807 2.420637 13 1 0 -2.983613 0.932807 -2.420637 14 1 0 -1.398615 1.881903 -2.332079 15 1 0 -2.023784 -0.853518 -1.071176 16 1 0 2.023784 0.853518 1.071176 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2902378 1.3344101 1.3139534 ********************************************************************** 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 -10.17615 Alpha occ. eigenvalues -- -10.17615 -0.80865 -0.76795 -0.70916 -0.63054 Alpha occ. eigenvalues -- -0.55581 -0.54727 -0.47482 -0.45812 -0.43919 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38024 -0.35060 -0.33825 Alpha occ. eigenvalues -- -0.32904 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01998 0.02737 0.10999 0.11371 0.12808 Alpha virt. eigenvalues -- 0.14705 0.15080 0.15791 0.18785 0.18832 Alpha virt. eigenvalues -- 0.19135 0.20594 0.24365 0.29689 0.31245 Alpha virt. eigenvalues -- 0.37524 0.37742 0.48791 0.51652 0.53040 Alpha virt. eigenvalues -- 0.53180 0.54841 0.58050 0.60568 0.60763 Alpha virt. eigenvalues -- 0.65086 0.66981 0.67846 0.68782 0.70390 Alpha virt. eigenvalues -- 0.74657 0.76275 0.79369 0.83498 0.84896 Alpha virt. eigenvalues -- 0.86698 0.87552 0.90037 0.90125 0.93155 Alpha virt. eigenvalues -- 0.93335 0.95929 0.96568 0.99387 1.10449 Alpha virt. eigenvalues -- 1.17499 1.18903 1.30462 1.30954 1.33666 Alpha virt. eigenvalues -- 1.37830 1.47374 1.48770 1.60928 1.62179 Alpha virt. eigenvalues -- 1.67712 1.71127 1.75435 1.85567 1.90198 Alpha virt. eigenvalues -- 1.91165 1.94115 1.98914 1.99923 2.01716 Alpha virt. eigenvalues -- 2.08912 2.13619 2.20160 2.23354 2.25402 Alpha virt. eigenvalues -- 2.34886 2.35739 2.41842 2.46359 2.51959 Alpha virt. eigenvalues -- 2.59873 2.61701 2.78487 2.78808 2.85137 Alpha virt. eigenvalues -- 2.93651 4.10562 4.12830 4.18611 4.32141 Alpha virt. eigenvalues -- 4.39382 4.51483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054507 0.351878 -0.040971 -0.001577 -0.032351 0.388394 2 C 0.351878 5.054507 0.388394 -0.032351 -0.001577 -0.040971 3 C -0.040971 0.388394 4.770247 0.685011 -0.000046 0.003957 4 C -0.001577 -0.032351 0.685011 5.007062 -0.000001 -0.000046 5 C -0.032351 -0.001577 -0.000046 -0.000001 5.007062 0.685011 6 C 0.388394 -0.040971 0.003957 -0.000046 0.685011 4.770247 7 H -0.043973 0.363132 -0.032415 0.000805 0.001642 0.000495 8 H -0.038456 0.367806 -0.037944 -0.006769 0.000083 -0.002061 9 H 0.367806 -0.038456 -0.002061 0.000083 -0.006769 -0.037944 10 H 0.363132 -0.043973 0.000495 0.001642 0.000805 -0.032415 11 H 0.000191 -0.012401 -0.035271 0.368723 0.000000 -0.000008 12 H -0.000103 0.004905 -0.024683 0.365371 0.000000 0.000002 13 H 0.004905 -0.000103 0.000002 0.000000 0.365371 -0.024683 14 H -0.012401 0.000191 -0.000008 0.000000 0.368723 -0.035271 15 H -0.056904 -0.002110 0.000030 0.000000 -0.047499 0.367094 16 H -0.002110 -0.056904 0.367094 -0.047499 0.000000 0.000030 7 8 9 10 11 12 1 C -0.043973 -0.038456 0.367806 0.363132 0.000191 -0.000103 2 C 0.363132 0.367806 -0.038456 -0.043973 -0.012401 0.004905 3 C -0.032415 -0.037944 -0.002061 0.000495 -0.035271 -0.024683 4 C 0.000805 -0.006769 0.000083 0.001642 0.368723 0.365371 5 C 0.001642 0.000083 -0.006769 0.000805 0.000000 0.000000 6 C 0.000495 -0.002061 -0.037944 -0.032415 -0.000008 0.000002 7 H 0.596233 -0.035512 -0.004588 0.006295 0.000154 -0.000208 8 H -0.035512 0.597691 0.005350 -0.004588 0.007084 0.000054 9 H -0.004588 0.005350 0.597691 -0.035512 0.000019 0.000005 10 H 0.006295 -0.004588 -0.035512 0.596233 0.000065 -0.000050 11 H 0.000154 0.007084 0.000019 0.000065 0.574892 -0.043779 12 H -0.000208 0.000054 0.000005 -0.000050 -0.043779 0.568458 13 H -0.000050 0.000005 0.000054 -0.000208 0.000000 0.000000 14 H 0.000065 0.000019 0.007084 0.000154 0.000000 0.000000 15 H -0.000168 0.004040 0.005401 -0.001953 0.000000 0.000000 16 H -0.001953 0.005401 0.004040 -0.000168 0.006123 -0.008215 13 14 15 16 1 C 0.004905 -0.012401 -0.056904 -0.002110 2 C -0.000103 0.000191 -0.002110 -0.056904 3 C 0.000002 -0.000008 0.000030 0.367094 4 C 0.000000 0.000000 0.000000 -0.047499 5 C 0.365371 0.368723 -0.047499 0.000000 6 C -0.024683 -0.035271 0.367094 0.000030 7 H -0.000050 0.000065 -0.000168 -0.001953 8 H 0.000005 0.000019 0.004040 0.005401 9 H 0.000054 0.007084 0.005401 0.004040 10 H -0.000208 0.000154 -0.001953 -0.000168 11 H 0.000000 0.000000 0.000000 0.006123 12 H 0.000000 0.000000 0.000000 -0.008215 13 H 0.568458 -0.043779 -0.008215 0.000000 14 H -0.043779 0.574892 0.006123 0.000000 15 H -0.008215 0.006123 0.610201 0.000006 16 H 0.000000 0.000000 0.000006 0.610201 Mulliken atomic charges: 1 1 C -0.301965 2 C -0.301965 3 C -0.041832 4 C -0.340454 5 C -0.340454 6 C -0.041832 7 H 0.150046 8 H 0.137798 9 H 0.137798 10 H 0.150046 11 H 0.134208 12 H 0.138243 13 H 0.138243 14 H 0.134208 15 H 0.123955 16 H 0.123955 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014120 2 C -0.014120 3 C 0.082123 4 C -0.068003 5 C -0.068003 6 C 0.082123 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.4802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4376 YY= -36.8668 ZZ= -40.4117 XY= 1.2023 XZ= 0.4366 YZ= -1.3635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8011 YY= 1.3719 ZZ= -2.1730 XY= 1.2023 XZ= 0.4366 YZ= -1.3635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -511.6783 YYYY= -156.0716 ZZZZ= -620.4227 XXXY= 81.6980 XXXZ= -206.6735 YYYX= 79.9171 YYYZ= 84.3921 ZZZX= -239.5975 ZZZY= 79.8957 XXYY= -117.8317 XXZZ= -172.5119 YYZZ= -113.5680 XXYZ= 25.4142 YYXZ= -75.2511 ZZXY= 16.8946 N-N= 2.114804262044D+02 E-N=-9.649276567081D+02 KE= 2.322235286414D+02 Symmetry AG KE= 1.176810769620D+02 Symmetry AU KE= 1.145424516794D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,2,B6,1,A5,6,D4,0 H,2,B7,1,A6,6,D5,0 H,1,B8,6,A7,5,D6,0 H,1,B9,6,A8,5,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 H,5,B12,1,A11,6,D10,0 H,5,B13,1,A12,6,D11,0 H,6,B14,5,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 Variables: B1=1.54809016 B2=1.50406387 B3=1.33349557 B4=2.52168231 B5=1.33349557 B6=1.09973561 B7=1.09796718 B8=1.09796718 B9=1.09973561 B10=1.08849605 B11=1.08681856 B12=1.08681856 B13=1.08849605 B14=1.09188799 B15=1.09188799 A1=112.6868086 A2=125.30854771 A3=122.61392438 A4=29.12626858 A5=108.20412519 A6=109.60979445 A7=109.74319786 A8=109.76803548 A9=121.66774486 A10=121.85482292 A11=150.98003181 A12=92.5430631 A13=118.95008065 A14=115.73760686 D1=-118.6742602 D2=-153.28906262 D3=-73.94734508 D4=-58.44159145 D5=57.47860595 D6=-3.7722078 D7=-120.65889743 D8=-0.66220107 D9=179.62252696 D10=0.66092841 D11=-179.43584401 D12=179.26229186 D13=60.6091212 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|10-Dec-2009|0||# opt rb 3lyp/6-31g(d) geom=connectivity||1,5 Hexadiene Opt 4||0,1|C,-0.0181978 633,0.0238258148,0.00382691|C,0.0181978606,-0.0238258149,1.5507554189| C,1.4189961478,-0.0205317914,2.0984427603|C,1.9606883174,-0.9909245496 ,2.8354081018|C,-1.9606883201,0.9909245496,-1.2808257729|C,-1.41899615 05,0.0205317913,-0.5438604313|H,-0.5332007117,0.8469310592,1.934370439 1|H,-0.5163099714,-0.915228354,1.9046407279|H,0.5163099688,0.915228353 9,-0.3500583989|H,0.533200709,-0.8469310593,-0.3797881101|H,1.39861540 38,-1.8819028123,3.1093705694|H,2.9836134175,-0.9328065156,3.197928600 8|H,-2.9836134201,0.9328065156,-1.6433462719|H,-1.3986154064,1.8819028 123,-1.5547882404|H,-2.0237836934,-0.8535183792,-0.2938850216|H,2.0237 836908,0.8535183791,1.8484673506||Version=IA32W-G03RevE.01|State=1-AG| HF=-234.611721|RMSD=8.812e-009|RMSF=3.385e-005|Thermal=0.|Dipole=0.,0. ,0.|PG=CI [X(C6H10)]||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 10 15:10:15 2009.