Entering Link 1 = C:\G03W\l1.exe PID= 2964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=H:\Computational labs\Module 3\hexadieine-app4-reop.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # opt rb3lyp/6-31g 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=6,11=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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07336 B2 1.07466 B3 1.31627 B4 1.07694 B5 1.50908 B6 1.08478 B7 1.08556 B8 1.55272 B9 1.08478 B10 1.08556 B11 1.50908 B12 1.07694 B13 1.31627 B14 1.07466 B15 1.07336 A1 116.31865 A2 121.86189 A3 119.67699 A4 124.80191 A5 109.96337 A6 109.96461 A7 111.3624 A8 109.41087 A9 108.35316 A10 111.3624 A11 115.51266 A12 124.80191 A13 121.81911 A14 121.86189 D1 179.78651 D2 0.17318 D3 179.06719 D4 6.78967 D5 125.22002 D6 -114.66017 D7 -58.22896 D8 58.93321 D9 180. D10 -64.27508 D11 114.66017 D12 1.15802 D13 -179.06719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0747 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5091 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5527 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5091 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8619 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8191 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.677 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5127 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9634 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9646 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3624 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.699 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4109 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3532 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4109 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3532 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3624 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.699 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9634 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9646 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5127 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8191 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1732 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.0672 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.948 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -1.158 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7897 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.22 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6602 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.2751 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8447 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2751 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.229 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.9332 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8378 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.229 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8378 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9332 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2751 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6602 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 174.2751 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -6.7897 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 55.8447 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -125.22 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.158 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.0672 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.948 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.073363 3 1 0 0.963264 0.000000 -0.476465 4 6 0 -1.117929 -0.004166 -0.694823 5 1 0 -2.064712 -0.004865 -0.181597 6 6 0 -1.195492 0.015719 -2.201781 7 1 0 -0.202013 -0.086747 -2.625154 8 1 0 -1.791889 -0.820457 -2.553294 9 6 0 -1.843247 1.329254 -2.717509 10 1 0 -2.836726 1.431720 -2.294136 11 1 0 -1.246850 2.165430 -2.365996 12 6 0 -1.920811 1.349138 -4.224467 13 1 0 -0.974027 1.349838 -4.737692 14 6 0 -3.038739 1.344973 -4.919289 15 1 0 -4.002003 1.344973 -4.442824 16 1 0 -3.038739 1.344973 -5.992652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073363 0.000000 3 H 1.074661 1.824786 0.000000 4 C 1.316267 2.091952 2.092620 0.000000 5 H 2.072689 2.416193 3.042303 1.076940 0.000000 6 C 2.505451 3.486548 2.763546 1.509084 2.199343 7 H 2.634343 3.705045 2.445866 2.138200 3.073650 8 H 3.225418 4.127548 3.546439 2.138801 2.522809 9 C 3.542503 4.419863 3.829582 2.528904 2.873981 10 H 3.919170 4.629998 4.449008 2.752060 2.668820 11 H 3.441171 4.251225 3.625468 2.741639 3.186012 12 C 4.832784 5.794540 4.917883 3.864510 4.266008 13 H 5.021605 6.044763 4.871675 4.266008 4.876763 14 C 5.936522 6.852355 6.128921 4.832784 5.021605 15 H 6.128921 6.946460 6.495755 4.917883 4.871675 16 H 6.852355 7.808423 6.946460 5.794540 6.044763 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496227 1.084778 0.000000 11 H 2.156585 2.496227 3.040997 1.085560 1.752483 12 C 2.528904 2.752060 2.741639 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073650 14 C 3.542503 3.919170 3.441171 2.505451 2.634343 15 H 3.829582 4.449008 3.625468 2.763546 2.445866 16 H 4.419863 4.629998 4.251225 3.486548 3.705045 11 12 13 14 15 11 H 0.000000 12 C 2.138801 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 3.546439 2.092620 3.042303 1.074661 0.000000 16 H 4.127548 2.091952 2.416193 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519370 -0.672486 2.459645 2 1 0 1.519370 -0.672486 3.533008 3 1 0 2.482633 -0.672486 1.983180 4 6 0 0.401441 -0.676652 1.764822 5 1 0 -0.545343 -0.677352 2.278048 6 6 0 0.323878 -0.656768 0.257864 7 1 0 1.317356 -0.759234 -0.165509 8 1 0 -0.272519 -1.492943 -0.093649 9 6 0 -0.323878 0.656768 -0.257864 10 1 0 -1.317356 0.759234 0.165509 11 1 0 0.272519 1.492943 0.093649 12 6 0 -0.401441 0.676652 -1.764822 13 1 0 0.545343 0.677352 -2.278048 14 6 0 -1.519370 0.672486 -2.459645 15 1 0 -2.482633 0.672486 -1.983180 16 1 0 -1.519370 0.672486 -3.533008 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037720 1.3636356 1.3463992 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814075997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709126. 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) = -234.557135000 A.U. after 13 cycles Convg = 0.2144D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17995 -10.17993 -10.17862 -10.17851 -10.16623 Alpha occ. eigenvalues -- -10.16623 -0.81457 -0.77657 -0.71654 -0.63459 Alpha occ. eigenvalues -- -0.56063 -0.55134 -0.48194 -0.46364 -0.44483 Alpha occ. eigenvalues -- -0.40527 -0.40444 -0.38295 -0.35187 -0.34127 Alpha occ. eigenvalues -- -0.32686 -0.26399 -0.24942 Alpha virt. eigenvalues -- 0.02315 0.03303 0.11041 0.11726 0.13202 Alpha virt. eigenvalues -- 0.15037 0.15611 0.16251 0.19146 0.19224 Alpha virt. eigenvalues -- 0.19728 0.20874 0.24123 0.29804 0.31760 Alpha virt. eigenvalues -- 0.37873 0.38369 0.50822 0.52700 0.54483 Alpha virt. eigenvalues -- 0.55116 0.57346 0.59560 0.62658 0.62790 Alpha virt. eigenvalues -- 0.66326 0.67506 0.70959 0.71510 0.73272 Alpha virt. eigenvalues -- 0.77160 0.80022 0.82139 0.86083 0.88068 Alpha virt. eigenvalues -- 0.91133 0.91507 0.95372 0.96585 0.97874 Alpha virt. eigenvalues -- 0.98279 1.00360 1.01663 1.03982 1.15599 Alpha virt. eigenvalues -- 1.23483 1.24692 1.37349 1.39235 1.43244 Alpha virt. eigenvalues -- 1.62225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985751 0.367123 0.377150 0.659935 -0.047346 -0.039147 2 H 0.367123 0.584137 -0.042997 -0.026534 -0.008329 0.005275 3 H 0.377150 -0.042997 0.586779 -0.040941 0.006134 -0.012793 4 C 0.659935 -0.026534 -0.040941 4.844084 0.372545 0.350119 5 H -0.047346 -0.008329 0.006134 0.372545 0.610759 -0.054038 6 C -0.039147 0.005275 -0.012793 0.350119 -0.054038 5.130927 7 H -0.005618 0.000117 0.006370 -0.044624 0.005198 0.376171 8 H 0.001566 -0.000234 0.000213 -0.035328 -0.002625 0.367651 9 C -0.002061 -0.000118 0.000235 -0.046870 -0.001978 0.309686 10 H 0.000081 0.000010 0.000021 -0.001760 0.003853 -0.042014 11 H 0.002112 -0.000073 0.000114 0.000399 -0.000253 -0.046199 12 C -0.000057 0.000003 -0.000009 0.005386 0.000041 -0.046870 13 H 0.000002 0.000000 -0.000001 0.000041 0.000004 -0.001978 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 -0.002061 15 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000235 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 7 8 9 10 11 12 1 C -0.005618 0.001566 -0.002061 0.000081 0.002112 -0.000057 2 H 0.000117 -0.000234 -0.000118 0.000010 -0.000073 0.000003 3 H 0.006370 0.000213 0.000235 0.000021 0.000114 -0.000009 4 C -0.044624 -0.035328 -0.046870 -0.001760 0.000399 0.005386 5 H 0.005198 -0.002625 -0.001978 0.003853 -0.000253 0.000041 6 C 0.376171 0.367651 0.309686 -0.042014 -0.046199 -0.046870 7 H 0.608190 -0.037052 -0.042014 0.005581 -0.005064 -0.001760 8 H -0.037052 0.605538 -0.046199 -0.005064 0.006436 0.000399 9 C -0.042014 -0.046199 5.130927 0.376171 0.367651 0.350119 10 H 0.005581 -0.005064 0.376171 0.608190 -0.037052 -0.044624 11 H -0.005064 0.006436 0.367651 -0.037052 0.605538 -0.035328 12 C -0.001760 0.000399 0.350119 -0.044624 -0.035328 4.844084 13 H 0.003853 -0.000253 -0.054038 0.005198 -0.002625 0.372545 14 C 0.000081 0.002112 -0.039147 -0.005618 0.001566 0.659935 15 H 0.000021 0.000114 -0.012793 0.006370 0.000213 -0.040941 16 H 0.000010 -0.000073 0.005275 0.000117 -0.000234 -0.026534 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000041 -0.000057 -0.000009 0.000003 5 H 0.000004 0.000002 -0.000001 0.000000 6 C -0.001978 -0.002061 0.000235 -0.000118 7 H 0.003853 0.000081 0.000021 0.000010 8 H -0.000253 0.002112 0.000114 -0.000073 9 C -0.054038 -0.039147 -0.012793 0.005275 10 H 0.005198 -0.005618 0.006370 0.000117 11 H -0.002625 0.001566 0.000213 -0.000234 12 C 0.372545 0.659935 -0.040941 -0.026534 13 H 0.610759 -0.047346 0.006134 -0.008329 14 C -0.047346 4.985751 0.377150 0.367123 15 H 0.006134 0.377150 0.586779 -0.042997 16 H -0.008329 0.367123 -0.042997 0.584137 Mulliken atomic charges: 1 1 C -0.299489 2 H 0.121621 3 H 0.119724 4 C -0.036388 5 H 0.116034 6 C -0.294845 7 H 0.130542 8 H 0.142799 9 C -0.294845 10 H 0.130542 11 H 0.142799 12 C -0.036388 13 H 0.116034 14 C -0.299489 15 H 0.119724 16 H 0.121621 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058143 2 H 0.000000 3 H 0.000000 4 C 0.079647 5 H 0.000000 6 C -0.021504 7 H 0.000000 8 H 0.000000 9 C -0.021504 10 H 0.000000 11 H 0.000000 12 C 0.079647 13 H 0.000000 14 C -0.058143 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.7821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4165 YY= -41.0170 ZZ= -37.5792 XY= 0.4683 XZ= -1.0183 YZ= 0.3411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9211 YY= -2.6795 ZZ= 0.7584 XY= 0.4683 XZ= -1.0183 YZ= 0.3411 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= -275.9914 YYYY= -170.4270 ZZZZ= -749.1831 XXXY= 55.9052 XXXZ= -172.8103 YYYX= 68.1899 YYYZ= 129.8449 ZZZX= -170.9100 ZZZY= 108.4909 XXYY= -79.8859 XXZZ= -175.5644 YYZZ= -177.0996 XXYZ= 36.7229 YYXZ= -68.1890 ZZXY= 20.0954 N-N= 2.130814075997D+02 E-N=-9.691705218162D+02 KE= 2.334747511337D+02 Symmetry AG KE= 1.183172465297D+02 Symmetry AU KE= 1.151575046039D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014345903 -0.000098622 0.010616911 2 1 0.000791886 0.000062935 0.009359623 3 1 0.008651133 -0.000041642 -0.003788979 4 6 -0.012641153 -0.001574065 -0.019379899 5 1 -0.009091841 0.000153723 0.004573754 6 6 -0.003727432 0.008508445 0.010307953 7 1 0.007775658 -0.001577517 -0.003523741 8 1 -0.004328408 -0.006909602 -0.003644024 9 6 0.003727432 -0.008508445 -0.010307953 10 1 -0.007775658 0.001577517 0.003523741 11 1 0.004328408 0.006909602 0.003644024 12 6 0.012641153 0.001574065 0.019379899 13 1 0.009091841 -0.000153723 -0.004573754 14 6 -0.014345903 0.000098622 -0.010616911 15 1 -0.008651133 0.000041642 0.003788979 16 1 -0.000791886 -0.000062935 -0.009359623 ------------------------------------------------------------------- Cartesian Forces: Max 0.019379899 RMS 0.007866312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028746532 RMS 0.006166570 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00646 0.00646 0.01713 0.01713 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31443 0.31443 Eigenvalues --- 0.35331 0.35331 0.35423 0.35423 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62871 0.628711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.33081932D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02996157 RMS(Int)= 0.00009509 Iteration 2 RMS(Cart)= 0.00009201 RMS(Int)= 0.00001799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02836 0.00936 0.00000 0.02506 0.02506 2.05343 R2 2.03081 0.00943 0.00000 0.02537 0.02537 2.05619 R3 2.48739 0.02875 0.00000 0.04534 0.04534 2.53272 R4 2.03512 0.01017 0.00000 0.02756 0.02756 2.06269 R5 2.85175 0.00150 0.00000 0.00469 0.00469 2.85644 R6 2.04993 0.00865 0.00000 0.02406 0.02406 2.07399 R7 2.05141 0.00888 0.00000 0.02476 0.02476 2.07617 R8 2.93421 0.00351 0.00000 0.01255 0.01255 2.94677 R9 2.04993 0.00865 0.00000 0.02406 0.02406 2.07399 R10 2.05141 0.00888 0.00000 0.02476 0.02476 2.07617 R11 2.85175 0.00150 0.00000 0.00469 0.00469 2.85644 R12 2.03512 0.01017 0.00000 0.02756 0.02756 2.06269 R13 2.48739 0.02875 0.00000 0.04534 0.04534 2.53272 R14 2.03081 0.00943 0.00000 0.02537 0.02537 2.05619 R15 2.02836 0.00936 0.00000 0.02506 0.02506 2.05343 A1 2.03014 -0.00083 0.00000 -0.00503 -0.00503 2.02511 A2 2.12689 0.00077 0.00000 0.00465 0.00465 2.13154 A3 2.12614 0.00006 0.00000 0.00038 0.00038 2.12653 A4 2.08876 -0.00054 0.00000 -0.00188 -0.00188 2.08688 A5 2.17820 0.00173 0.00000 0.00767 0.00767 2.18588 A6 2.01608 -0.00119 0.00000 -0.00580 -0.00580 2.01028 A7 1.91922 -0.00122 0.00000 -0.00392 -0.00397 1.91525 A8 1.91924 -0.00054 0.00000 0.00065 0.00065 1.91989 A9 1.94364 0.00344 0.00000 0.01822 0.01818 1.96182 A10 1.87970 -0.00003 0.00000 -0.01017 -0.01019 1.86951 A11 1.90958 -0.00049 0.00000 0.00026 0.00022 1.90980 A12 1.89112 -0.00126 0.00000 -0.00601 -0.00605 1.88507 A13 1.90958 -0.00049 0.00000 0.00026 0.00022 1.90980 A14 1.89112 -0.00126 0.00000 -0.00601 -0.00605 1.88507 A15 1.94364 0.00344 0.00000 0.01822 0.01818 1.96182 A16 1.87970 -0.00003 0.00000 -0.01017 -0.01019 1.86951 A17 1.91922 -0.00122 0.00000 -0.00392 -0.00397 1.91525 A18 1.91924 -0.00054 0.00000 0.00065 0.00065 1.91989 A19 2.01608 -0.00119 0.00000 -0.00580 -0.00580 2.01028 A20 2.17820 0.00173 0.00000 0.00767 0.00767 2.18588 A21 2.08876 -0.00054 0.00000 -0.00188 -0.00188 2.08688 A22 2.12614 0.00006 0.00000 0.00038 0.00038 2.12653 A23 2.12689 0.00077 0.00000 0.00465 0.00465 2.13154 A24 2.03014 -0.00083 0.00000 -0.00503 -0.00503 2.02511 D1 0.00302 -0.00004 0.00000 -0.00116 -0.00116 0.00187 D2 3.12531 -0.00005 0.00000 -0.00128 -0.00128 3.12403 D3 3.14068 -0.00003 0.00000 -0.00078 -0.00078 3.13991 D4 -0.02021 -0.00003 0.00000 -0.00090 -0.00090 -0.02111 D5 0.11850 0.00054 0.00000 -0.00110 -0.00110 0.11740 D6 2.18550 -0.00058 0.00000 -0.01556 -0.01557 2.16993 D7 -2.00120 -0.00029 0.00000 -0.01087 -0.01085 -2.01204 D8 -3.04167 0.00054 0.00000 -0.00118 -0.00118 -3.04286 D9 -0.97467 -0.00057 0.00000 -0.01564 -0.01566 -0.99033 D10 1.12181 -0.00029 0.00000 -0.01095 -0.01093 1.11088 D11 -1.01629 0.00038 0.00000 0.00720 0.00723 -1.00906 D12 1.02858 -0.00064 0.00000 -0.00822 -0.00818 1.02039 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09673 -0.00103 0.00000 -0.01542 -0.01542 -1.11214 D16 1.01629 -0.00038 0.00000 -0.00720 -0.00723 1.00906 D17 1.09673 0.00103 0.00000 0.01542 0.01542 1.11214 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02858 0.00064 0.00000 0.00822 0.00818 -1.02039 D20 -1.12181 0.00029 0.00000 0.01095 0.01093 -1.11088 D21 2.00120 0.00029 0.00000 0.01087 0.01085 2.01204 D22 3.04167 -0.00054 0.00000 0.00118 0.00118 3.04286 D23 -0.11850 -0.00054 0.00000 0.00110 0.00110 -0.11740 D24 0.97467 0.00057 0.00000 0.01564 0.01566 0.99033 D25 -2.18550 0.00058 0.00000 0.01556 0.01557 -2.16993 D26 0.02021 0.00003 0.00000 0.00090 0.00090 0.02111 D27 -3.12531 0.00005 0.00000 0.00128 0.00128 -3.12403 D28 -3.14068 0.00003 0.00000 0.00078 0.00078 -3.13991 D29 -0.00302 0.00004 0.00000 0.00116 0.00116 -0.00187 Item Value Threshold Converged? Maximum Force 0.028747 0.000450 NO RMS Force 0.006167 0.000300 NO Maximum Displacement 0.086243 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-2.703372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023595 -0.011643 0.032378 2 1 0 0.022602 -0.014261 1.119001 3 1 0 1.001729 -0.016064 -0.444244 4 6 0 -1.110761 -0.007267 -0.681424 5 1 0 -2.072271 -0.004490 -0.164780 6 6 0 -1.191526 0.018237 -2.190612 7 1 0 -0.186040 -0.088364 -2.617413 8 1 0 -1.786976 -0.832461 -2.549508 9 6 0 -1.847213 1.326735 -2.728677 10 1 0 -2.852699 1.433337 -2.301876 11 1 0 -1.251763 2.177434 -2.369781 12 6 0 -1.927978 1.352239 -4.237866 13 1 0 -0.966468 1.349463 -4.754509 14 6 0 -3.062334 1.356616 -4.951667 15 1 0 -4.040468 1.361036 -4.475045 16 1 0 -3.061341 1.359234 -6.038290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086627 0.000000 3 H 1.088088 1.844568 0.000000 4 C 1.340260 2.127461 2.125781 0.000000 5 H 2.105131 2.456966 3.086699 1.091526 0.000000 6 C 2.533594 3.525437 2.803809 1.511563 2.209123 7 H 2.659178 3.742968 2.477637 2.147031 3.095208 8 H 3.258534 4.171568 3.588247 2.151267 2.540444 9 C 3.593690 4.483203 3.890786 2.552091 2.897651 10 H 3.976151 4.697371 4.517541 2.781286 2.691393 11 H 3.491270 4.312671 3.687458 2.764661 3.208747 12 C 4.889151 5.862432 4.984676 3.894147 4.295528 13 H 5.074162 6.110329 4.931211 4.295528 4.911375 14 C 6.019618 6.946161 6.222356 4.889151 5.074162 15 H 6.222356 7.049349 6.600569 4.984676 4.931211 16 H 6.946161 7.913533 7.049349 5.862432 6.110329 6 7 8 9 10 6 C 0.000000 7 H 1.097508 0.000000 8 H 1.098660 1.766717 0.000000 9 C 1.559361 2.185036 2.167454 0.000000 10 H 2.185036 3.086456 2.516133 1.097508 0.000000 11 H 2.167454 2.516133 3.062388 1.098660 1.766717 12 C 2.552091 2.781286 2.764661 1.511563 2.147031 13 H 2.897651 2.691393 3.208747 2.209123 3.095208 14 C 3.593690 3.976151 3.491270 2.533594 2.659178 15 H 3.890786 4.517541 3.687458 2.803809 2.477637 16 H 4.483203 4.697371 4.312671 3.525437 3.742968 11 12 13 14 15 11 H 0.000000 12 C 2.151267 0.000000 13 H 2.540444 1.091526 0.000000 14 C 3.258534 1.340260 2.105131 0.000000 15 H 3.588247 2.125781 3.086699 1.088088 0.000000 16 H 4.171568 2.127461 2.456966 1.086627 1.844568 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542964 -0.684129 2.492023 2 1 0 1.541971 -0.686747 3.578646 3 1 0 2.521098 -0.688550 2.015400 4 6 0 0.408608 -0.679753 1.778221 5 1 0 -0.552902 -0.676977 2.294865 6 6 0 0.327844 -0.654249 0.269032 7 1 0 1.333330 -0.760850 -0.157768 8 1 0 -0.267607 -1.504947 -0.089863 9 6 0 -0.327844 0.654249 -0.269032 10 1 0 -1.333330 0.760850 0.157768 11 1 0 0.267607 1.504947 0.089863 12 6 0 -0.408608 0.679753 -1.778221 13 1 0 0.552902 0.676977 -2.294865 14 6 0 -1.542964 0.684129 -2.492023 15 1 0 -2.521098 0.688550 -2.015400 16 1 0 -1.541971 0.686747 -3.578646 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8076971 1.3312583 1.3134536 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8386670402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559611465 A.U. after 11 cycles Convg = 0.5248D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001764967 -0.000100536 -0.000741100 2 1 -0.000415071 -0.000158186 -0.000398252 3 1 -0.000365575 0.000075588 -0.000317497 4 6 0.001384092 0.000176409 -0.001304483 5 1 0.000381427 0.000186182 0.000734065 6 6 -0.000124887 0.001956917 0.002422123 7 1 0.000277754 -0.000200419 -0.000568296 8 1 0.000051779 -0.000648401 -0.000243198 9 6 0.000124887 -0.001956917 -0.002422123 10 1 -0.000277754 0.000200419 0.000568296 11 1 -0.000051779 0.000648401 0.000243198 12 6 -0.001384092 -0.000176409 0.001304483 13 1 -0.000381427 -0.000186182 -0.000734065 14 6 0.001764967 0.000100536 0.000741100 15 1 0.000365575 -0.000075588 0.000317497 16 1 0.000415071 0.000158186 0.000398252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422123 RMS 0.000896111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002933395 RMS 0.000713504 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= 9.16D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 Eigenvalues --- 0.00230 0.00644 0.00646 0.01716 0.01716 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04075 Eigenvalues --- 0.04076 0.05386 0.05418 0.09267 0.09267 Eigenvalues --- 0.12800 0.12816 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21940 0.21957 Eigenvalues --- 0.22000 0.22088 0.27539 0.31158 0.31443 Eigenvalues --- 0.34749 0.35331 0.35383 0.35423 0.36359 Eigenvalues --- 0.36367 0.36647 0.36680 0.36808 0.37131 Eigenvalues --- 0.62871 0.680681000.000001000.000001000.00000 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=-9.51482862D-05. Quartic linear search produced a step of -0.05276. Iteration 1 RMS(Cart)= 0.00768735 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05343 -0.00040 -0.00132 0.00066 -0.00066 2.05276 R2 2.05619 -0.00019 -0.00134 0.00121 -0.00013 2.05606 R3 2.53272 -0.00293 -0.00239 -0.00134 -0.00373 2.52899 R4 2.06269 0.00001 -0.00145 0.00188 0.00042 2.06311 R5 2.85644 -0.00207 -0.00025 -0.00593 -0.00618 2.85026 R6 2.07399 0.00050 -0.00127 0.00295 0.00168 2.07567 R7 2.07617 0.00055 -0.00131 0.00314 0.00183 2.07800 R8 2.94677 -0.00145 -0.00066 -0.00418 -0.00484 2.94193 R9 2.07399 0.00050 -0.00127 0.00295 0.00168 2.07567 R10 2.07617 0.00055 -0.00131 0.00314 0.00183 2.07800 R11 2.85644 -0.00207 -0.00025 -0.00593 -0.00618 2.85026 R12 2.06269 0.00001 -0.00145 0.00188 0.00042 2.06311 R13 2.53272 -0.00293 -0.00239 -0.00134 -0.00373 2.52899 R14 2.05619 -0.00019 -0.00134 0.00121 -0.00013 2.05606 R15 2.05343 -0.00040 -0.00132 0.00066 -0.00066 2.05276 A1 2.02511 0.00059 0.00027 0.00317 0.00343 2.02855 A2 2.13154 -0.00027 -0.00025 -0.00130 -0.00154 2.13000 A3 2.12653 -0.00032 -0.00002 -0.00188 -0.00190 2.12463 A4 2.08688 -0.00066 0.00010 -0.00430 -0.00420 2.08268 A5 2.18588 -0.00037 -0.00040 -0.00109 -0.00150 2.18438 A6 2.01028 0.00103 0.00031 0.00545 0.00576 2.01603 A7 1.91525 0.00026 0.00021 0.00268 0.00289 1.91814 A8 1.91989 -0.00009 -0.00003 -0.00078 -0.00081 1.91908 A9 1.96182 -0.00004 -0.00096 0.00175 0.00079 1.96261 A10 1.86951 -0.00023 0.00054 -0.00419 -0.00365 1.86586 A11 1.90980 -0.00009 -0.00001 -0.00018 -0.00019 1.90961 A12 1.88507 0.00017 0.00032 0.00039 0.00071 1.88578 A13 1.90980 -0.00009 -0.00001 -0.00018 -0.00019 1.90961 A14 1.88507 0.00017 0.00032 0.00039 0.00071 1.88578 A15 1.96182 -0.00004 -0.00096 0.00175 0.00079 1.96261 A16 1.86951 -0.00023 0.00054 -0.00419 -0.00365 1.86586 A17 1.91525 0.00026 0.00021 0.00268 0.00289 1.91814 A18 1.91989 -0.00009 -0.00003 -0.00078 -0.00081 1.91908 A19 2.01028 0.00103 0.00031 0.00545 0.00576 2.01603 A20 2.18588 -0.00037 -0.00040 -0.00109 -0.00150 2.18438 A21 2.08688 -0.00066 0.00010 -0.00430 -0.00420 2.08268 A22 2.12653 -0.00032 -0.00002 -0.00188 -0.00190 2.12463 A23 2.13154 -0.00027 -0.00025 -0.00130 -0.00154 2.13000 A24 2.02511 0.00059 0.00027 0.00317 0.00343 2.02855 D1 0.00187 0.00011 0.00006 0.00229 0.00235 0.00422 D2 3.12403 0.00019 0.00007 0.00631 0.00637 3.13040 D3 3.13991 0.00003 0.00004 -0.00002 0.00003 3.13993 D4 -0.02111 0.00011 0.00005 0.00400 0.00404 -0.01707 D5 0.11740 -0.00006 0.00006 -0.01344 -0.01339 0.10401 D6 2.16993 -0.00023 0.00082 -0.01742 -0.01660 2.15333 D7 -2.01204 -0.00010 0.00057 -0.01631 -0.01574 -2.02779 D8 -3.04286 0.00001 0.00006 -0.00968 -0.00961 -3.05247 D9 -0.99033 -0.00017 0.00083 -0.01365 -0.01282 -1.00315 D10 1.11088 -0.00004 0.00058 -0.01254 -0.01196 1.09892 D11 -1.00906 0.00024 -0.00038 0.00447 0.00409 -1.00497 D12 1.02039 0.00002 0.00043 -0.00039 0.00004 1.02043 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11214 -0.00022 0.00081 -0.00487 -0.00405 -1.11620 D16 1.00906 -0.00024 0.00038 -0.00447 -0.00409 1.00497 D17 1.11214 0.00022 -0.00081 0.00487 0.00405 1.11620 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02039 -0.00002 -0.00043 0.00039 -0.00004 -1.02043 D20 -1.11088 0.00004 -0.00058 0.01254 0.01196 -1.09892 D21 2.01204 0.00010 -0.00057 0.01631 0.01574 2.02779 D22 3.04286 -0.00001 -0.00006 0.00968 0.00961 3.05247 D23 -0.11740 0.00006 -0.00006 0.01344 0.01339 -0.10401 D24 0.99033 0.00017 -0.00083 0.01365 0.01282 1.00315 D25 -2.16993 0.00023 -0.00082 0.01742 0.01660 -2.15333 D26 0.02111 -0.00011 -0.00005 -0.00400 -0.00404 0.01707 D27 -3.12403 -0.00019 -0.00007 -0.00631 -0.00637 -3.13040 D28 -3.13991 -0.00003 -0.00004 0.00002 -0.00003 -3.13993 D29 -0.00187 -0.00011 -0.00006 -0.00229 -0.00235 -0.00422 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.021874 0.001800 NO RMS Displacement 0.007692 0.001200 NO Predicted change in Energy=-5.690847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022006 -0.013256 0.030284 2 1 0 0.018866 -0.019555 1.116537 3 1 0 0.999318 -0.023014 -0.447786 4 6 0 -1.110342 -0.000877 -0.682907 5 1 0 -2.070044 0.007085 -0.162496 6 6 0 -1.187906 0.022252 -2.189028 7 1 0 -0.181415 -0.079762 -2.616863 8 1 0 -1.776208 -0.834735 -2.547718 9 6 0 -1.850833 1.322721 -2.730262 10 1 0 -2.857324 1.424735 -2.302427 11 1 0 -1.262531 2.179708 -2.371571 12 6 0 -1.928397 1.345850 -4.236382 13 1 0 -0.968695 1.337888 -4.756793 14 6 0 -3.060745 1.358229 -4.949573 15 1 0 -4.038057 1.367987 -4.471503 16 1 0 -3.057605 1.364528 -6.035826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086276 0.000000 3 H 1.088019 1.846186 0.000000 4 C 1.338285 2.124490 2.122837 0.000000 5 H 2.101012 2.449526 3.082738 1.091750 0.000000 6 C 2.527942 3.519205 2.796054 1.508294 2.210255 7 H 2.655784 3.739253 2.470272 2.146931 3.098124 8 H 3.248769 4.160959 3.573815 2.148539 2.546426 9 C 3.593462 4.482782 3.891537 2.547921 2.893505 10 H 3.974908 4.695503 4.517671 2.776177 2.684929 11 H 3.496860 4.318059 3.697147 2.762191 3.201934 12 C 4.884228 5.857466 4.979836 3.887168 4.290560 13 H 5.071803 6.108513 4.928759 4.290560 4.908316 14 C 6.015256 6.941180 6.217558 4.884228 5.071803 15 H 6.217558 7.043443 6.595478 4.979836 4.928759 16 H 6.941180 7.908012 7.043443 5.857466 6.108513 6 7 8 9 10 6 C 0.000000 7 H 1.098396 0.000000 8 H 1.099630 1.765823 0.000000 9 C 1.556800 2.183294 2.166451 0.000000 10 H 2.183294 3.085914 2.516780 1.098396 0.000000 11 H 2.166451 2.516780 3.062966 1.099630 1.765823 12 C 2.547921 2.776177 2.762191 1.508294 2.146931 13 H 2.893505 2.684929 3.201934 2.210255 3.098124 14 C 3.593462 3.974908 3.496860 2.527942 2.655784 15 H 3.891537 4.517671 3.697147 2.796054 2.470272 16 H 4.482782 4.695503 4.318059 3.519205 3.739253 11 12 13 14 15 11 H 0.000000 12 C 2.148539 0.000000 13 H 2.546426 1.091750 0.000000 14 C 3.248769 1.338285 2.101012 0.000000 15 H 3.573815 2.122837 3.082738 1.088019 0.000000 16 H 4.160959 2.124490 2.449526 1.086276 1.846186 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.541376 -0.685742 2.489929 2 1 0 1.538235 -0.692042 3.576182 3 1 0 2.518687 -0.695501 2.011858 4 6 0 0.409027 -0.673363 1.776738 5 1 0 -0.550674 -0.665401 2.297148 6 6 0 0.331464 -0.650234 0.270617 7 1 0 1.337954 -0.752248 -0.157218 8 1 0 -0.256839 -1.507222 -0.088074 9 6 0 -0.331464 0.650234 -0.270617 10 1 0 -1.337954 0.752248 0.157218 11 1 0 0.256839 1.507222 0.088074 12 6 0 -0.409027 0.673363 -1.776738 13 1 0 0.550674 0.665401 -2.297148 14 6 0 -1.541376 0.685742 -2.489929 15 1 0 -2.518687 0.695501 -2.011858 16 1 0 -1.538235 0.692042 -3.576182 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9174129 1.3339647 1.3154112 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0803700232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559681054 A.U. after 10 cycles Convg = 0.7501D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032118 -0.000191442 0.000239958 2 1 -0.000062067 0.000004102 -0.000179985 3 1 -0.000167526 0.000053076 -0.000002277 4 6 0.000145686 -0.000110941 -0.000522185 5 1 0.000173232 0.000162973 0.000089363 6 6 -0.000245117 0.000762847 0.000805297 7 1 -0.000039273 -0.000084329 -0.000036156 8 1 0.000120192 -0.000206881 -0.000141957 9 6 0.000245117 -0.000762847 -0.000805297 10 1 0.000039273 0.000084329 0.000036156 11 1 -0.000120192 0.000206881 0.000141957 12 6 -0.000145686 0.000110941 0.000522185 13 1 -0.000173232 -0.000162973 -0.000089363 14 6 -0.000032118 0.000191442 -0.000239958 15 1 0.000167526 -0.000053076 0.000002277 16 1 0.000062067 -0.000004102 0.000179985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805297 RMS 0.000282183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371613 RMS 0.000134944 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= 1.22D+00 RLast= 5.22D-02 DXMaxT set to 3.57D-01 Eigenvalues --- 0.00230 0.00515 0.00646 0.01709 0.01713 Eigenvalues --- 0.03160 0.03196 0.03196 0.03220 0.04062 Eigenvalues --- 0.04080 0.05090 0.05414 0.09275 0.09280 Eigenvalues --- 0.12810 0.12918 0.15391 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21808 0.21950 Eigenvalues --- 0.22000 0.22614 0.27545 0.30983 0.31443 Eigenvalues --- 0.34876 0.35331 0.35423 0.35485 0.36367 Eigenvalues --- 0.36374 0.36647 0.36668 0.36808 0.36832 Eigenvalues --- 0.62871 0.696411000.000001000.000001000.00000 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=-1.87929079D-05. Quartic linear search produced a step of 0.31308. Iteration 1 RMS(Cart)= 0.00953502 RMS(Int)= 0.00003275 Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05276 -0.00018 -0.00021 -0.00038 -0.00059 2.05218 R2 2.05606 -0.00015 -0.00004 -0.00036 -0.00040 2.05565 R3 2.52899 -0.00014 -0.00117 0.00061 -0.00055 2.52844 R4 2.06311 -0.00011 0.00013 -0.00029 -0.00016 2.06295 R5 2.85026 -0.00037 -0.00193 -0.00056 -0.00249 2.84777 R6 2.07567 -0.00001 0.00052 -0.00015 0.00038 2.07604 R7 2.07800 0.00014 0.00057 0.00040 0.00098 2.07898 R8 2.94193 -0.00024 -0.00152 -0.00032 -0.00184 2.94009 R9 2.07567 -0.00001 0.00052 -0.00015 0.00038 2.07604 R10 2.07800 0.00014 0.00057 0.00040 0.00098 2.07898 R11 2.85026 -0.00037 -0.00193 -0.00056 -0.00249 2.84777 R12 2.06311 -0.00011 0.00013 -0.00029 -0.00016 2.06295 R13 2.52899 -0.00014 -0.00117 0.00061 -0.00055 2.52844 R14 2.05606 -0.00015 -0.00004 -0.00036 -0.00040 2.05565 R15 2.05276 -0.00018 -0.00021 -0.00038 -0.00059 2.05218 A1 2.02855 0.00010 0.00108 0.00023 0.00130 2.02985 A2 2.13000 -0.00004 -0.00048 -0.00006 -0.00054 2.12946 A3 2.12463 -0.00006 -0.00060 -0.00016 -0.00076 2.12387 A4 2.08268 -0.00024 -0.00132 -0.00113 -0.00244 2.08024 A5 2.18438 0.00015 -0.00047 0.00121 0.00074 2.18512 A6 2.01603 0.00008 0.00180 -0.00009 0.00171 2.01774 A7 1.91814 -0.00012 0.00091 -0.00108 -0.00018 1.91796 A8 1.91908 -0.00006 -0.00025 0.00036 0.00010 1.91918 A9 1.96261 0.00034 0.00025 0.00270 0.00294 1.96555 A10 1.86586 -0.00006 -0.00114 -0.00219 -0.00333 1.86252 A11 1.90961 -0.00004 -0.00006 0.00017 0.00011 1.90971 A12 1.88578 -0.00007 0.00022 -0.00018 0.00004 1.88582 A13 1.90961 -0.00004 -0.00006 0.00017 0.00011 1.90971 A14 1.88578 -0.00007 0.00022 -0.00018 0.00004 1.88582 A15 1.96261 0.00034 0.00025 0.00270 0.00294 1.96555 A16 1.86586 -0.00006 -0.00114 -0.00219 -0.00333 1.86252 A17 1.91814 -0.00012 0.00091 -0.00108 -0.00018 1.91796 A18 1.91908 -0.00006 -0.00025 0.00036 0.00010 1.91918 A19 2.01603 0.00008 0.00180 -0.00009 0.00171 2.01774 A20 2.18438 0.00015 -0.00047 0.00121 0.00074 2.18512 A21 2.08268 -0.00024 -0.00132 -0.00113 -0.00244 2.08024 A22 2.12463 -0.00006 -0.00060 -0.00016 -0.00076 2.12387 A23 2.13000 -0.00004 -0.00048 -0.00006 -0.00054 2.12946 A24 2.02855 0.00010 0.00108 0.00023 0.00130 2.02985 D1 0.00422 0.00000 0.00074 -0.00028 0.00046 0.00468 D2 3.13040 0.00001 0.00199 -0.00069 0.00130 3.13170 D3 3.13993 0.00005 0.00001 0.00192 0.00193 -3.14132 D4 -0.01707 0.00005 0.00126 0.00152 0.00278 -0.01429 D5 0.10401 0.00002 -0.00419 -0.01156 -0.01576 0.08826 D6 2.15333 -0.00017 -0.00520 -0.01467 -0.01987 2.13346 D7 -2.02779 -0.00008 -0.00493 -0.01286 -0.01779 -2.04557 D8 -3.05247 0.00002 -0.00301 -0.01197 -0.01497 -3.06744 D9 -1.00315 -0.00017 -0.00401 -0.01507 -0.01908 -1.02223 D10 1.09892 -0.00008 -0.00374 -0.01326 -0.01700 1.08192 D11 -1.00497 0.00005 0.00128 0.00057 0.00185 -1.00312 D12 1.02043 -0.00009 0.00001 -0.00204 -0.00203 1.01840 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11620 -0.00013 -0.00127 -0.00261 -0.00388 -1.12007 D16 1.00497 -0.00005 -0.00128 -0.00057 -0.00185 1.00312 D17 1.11620 0.00013 0.00127 0.00261 0.00388 1.12007 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02043 0.00009 -0.00001 0.00204 0.00203 -1.01840 D20 -1.09892 0.00008 0.00374 0.01326 0.01700 -1.08192 D21 2.02779 0.00008 0.00493 0.01286 0.01779 2.04557 D22 3.05247 -0.00002 0.00301 0.01197 0.01497 3.06744 D23 -0.10401 -0.00002 0.00419 0.01156 0.01576 -0.08826 D24 1.00315 0.00017 0.00401 0.01507 0.01908 1.02223 D25 -2.15333 0.00017 0.00520 0.01467 0.01987 -2.13346 D26 0.01707 -0.00005 -0.00126 -0.00152 -0.00278 0.01429 D27 -3.13040 -0.00001 -0.00199 0.00069 -0.00130 -3.13170 D28 -3.13993 -0.00005 -0.00001 -0.00192 -0.00193 3.14132 D29 -0.00422 0.00000 -0.00074 0.00028 -0.00046 -0.00468 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.026044 0.001800 NO RMS Displacement 0.009531 0.001200 NO Predicted change in Energy=-1.379095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023846 -0.018219 0.032975 2 1 0 0.018451 -0.024509 1.118909 3 1 0 1.001220 -0.035083 -0.444286 4 6 0 -1.107043 0.004021 -0.681740 5 1 0 -2.066061 0.020719 -0.160451 6 6 0 -1.183231 0.026251 -2.186623 7 1 0 -0.175441 -0.069501 -2.613357 8 1 0 -1.762427 -0.837232 -2.546144 9 6 0 -1.855508 1.318722 -2.732666 10 1 0 -2.863299 1.414474 -2.305933 11 1 0 -1.276313 2.182205 -2.373146 12 6 0 -1.931696 1.340952 -4.237549 13 1 0 -0.972678 1.324254 -4.758838 14 6 0 -3.062585 1.363191 -4.952265 15 1 0 -4.039959 1.380056 -4.475003 16 1 0 -3.057190 1.369482 -6.038198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085965 0.000000 3 H 1.087806 1.846490 0.000000 4 C 1.337992 2.123649 2.121953 0.000000 5 H 2.099200 2.446220 3.080890 1.091667 0.000000 6 C 2.526981 3.517550 2.794875 1.506974 2.210157 7 H 2.654321 3.737569 2.467910 2.145793 3.098279 8 H 3.242439 4.155075 3.563564 2.147844 2.553391 9 C 3.601132 4.488944 3.902610 2.548516 2.888847 10 H 3.982299 4.701562 4.527852 2.777015 2.679782 11 H 3.510227 4.329023 3.718066 2.762967 3.192451 12 C 4.889670 5.861672 4.988418 3.887314 4.287633 13 H 5.075113 6.111416 4.935528 4.287633 4.903046 14 C 6.023867 6.948211 6.228287 4.889670 5.075113 15 H 6.228287 7.052329 6.607782 4.988418 4.935528 16 H 6.948211 7.913719 7.052329 5.861672 6.111416 6 7 8 9 10 6 C 0.000000 7 H 1.098595 0.000000 8 H 1.100147 1.764215 0.000000 9 C 1.555827 2.182664 2.166008 0.000000 10 H 2.182664 3.085656 2.517895 1.098595 0.000000 11 H 2.166008 2.517895 3.063206 1.100147 1.764215 12 C 2.548516 2.777015 2.762967 1.506974 2.145793 13 H 2.888847 2.679782 3.192451 2.210157 3.098279 14 C 3.601132 3.982299 3.510227 2.526981 2.654321 15 H 3.902610 4.527852 3.718066 2.794875 2.467910 16 H 4.488944 4.701562 4.329023 3.517550 3.737569 11 12 13 14 15 11 H 0.000000 12 C 2.147844 0.000000 13 H 2.553391 1.091667 0.000000 14 C 3.242439 1.337992 2.099200 0.000000 15 H 3.563564 2.121953 3.080890 1.087806 0.000000 16 H 4.155075 2.123649 2.446220 1.085965 1.846490 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543216 -0.690705 2.492620 2 1 0 1.537820 -0.696995 3.578553 3 1 0 2.520589 -0.707569 2.015359 4 6 0 0.412327 -0.668465 1.777904 5 1 0 -0.546691 -0.651768 2.299194 6 6 0 0.336138 -0.646235 0.273021 7 1 0 1.343929 -0.741987 -0.153712 8 1 0 -0.243057 -1.509718 -0.086499 9 6 0 -0.336138 0.646235 -0.273021 10 1 0 -1.343929 0.741987 0.153712 11 1 0 0.243057 1.509718 0.086499 12 6 0 -0.412327 0.668465 -1.777904 13 1 0 0.546691 0.651768 -2.299194 14 6 0 -1.543216 0.690705 -2.492620 15 1 0 -2.520589 0.707569 -2.015359 16 1 0 -1.537820 0.696995 -3.578553 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0509039 1.3313721 1.3121662 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0781798867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559698268 A.U. after 10 cycles Convg = 0.4099D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253442 -0.000068406 0.000096606 2 1 0.000029640 -0.000022803 0.000005951 3 1 0.000022206 0.000006179 0.000053710 4 6 -0.000173592 0.000072712 0.000099833 5 1 -0.000035650 0.000074094 -0.000079553 6 6 -0.000083605 0.000021374 -0.000301124 7 1 -0.000021438 0.000034128 0.000056879 8 1 0.000034537 -0.000009730 0.000035060 9 6 0.000083605 -0.000021374 0.000301124 10 1 0.000021438 -0.000034128 -0.000056879 11 1 -0.000034537 0.000009730 -0.000035060 12 6 0.000173592 -0.000072712 -0.000099833 13 1 0.000035650 -0.000074094 0.000079553 14 6 -0.000253442 0.000068406 -0.000096606 15 1 -0.000022206 -0.000006179 -0.000053710 16 1 -0.000029640 0.000022803 -0.000005951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301124 RMS 0.000101462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000339870 RMS 0.000076876 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= 1.25D+00 RLast= 6.19D-02 DXMaxT set to 3.57D-01 Eigenvalues --- 0.00230 0.00310 0.00646 0.01706 0.01709 Eigenvalues --- 0.03143 0.03196 0.03196 0.03230 0.04038 Eigenvalues --- 0.04061 0.05405 0.05436 0.09278 0.09312 Eigenvalues --- 0.12832 0.12937 0.15979 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16982 0.21946 0.22000 Eigenvalues --- 0.22042 0.22434 0.27393 0.31443 0.33251 Eigenvalues --- 0.35219 0.35331 0.35423 0.35796 0.36367 Eigenvalues --- 0.36488 0.36647 0.36759 0.36808 0.37697 Eigenvalues --- 0.62871 0.716191000.000001000.000001000.00000 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=-5.00413391D-06. Quartic linear search produced a step of 0.34971. Iteration 1 RMS(Cart)= 0.00737370 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05218 0.00001 -0.00021 0.00011 -0.00009 2.05208 R2 2.05565 0.00000 -0.00014 0.00010 -0.00004 2.05561 R3 2.52844 0.00034 -0.00019 0.00051 0.00032 2.52876 R4 2.06295 -0.00001 -0.00005 0.00011 0.00006 2.06301 R5 2.84777 0.00018 -0.00087 0.00051 -0.00036 2.84741 R6 2.07604 -0.00004 0.00013 0.00002 0.00015 2.07619 R7 2.07898 -0.00002 0.00034 0.00000 0.00034 2.07932 R8 2.94009 -0.00008 -0.00064 -0.00052 -0.00117 2.93892 R9 2.07604 -0.00004 0.00013 0.00002 0.00015 2.07619 R10 2.07898 -0.00002 0.00034 0.00000 0.00034 2.07932 R11 2.84777 0.00018 -0.00087 0.00051 -0.00036 2.84741 R12 2.06295 -0.00001 -0.00005 0.00011 0.00006 2.06301 R13 2.52844 0.00034 -0.00019 0.00051 0.00032 2.52876 R14 2.05565 0.00000 -0.00014 0.00010 -0.00004 2.05561 R15 2.05218 0.00001 -0.00021 0.00011 -0.00009 2.05208 A1 2.02985 -0.00006 0.00046 -0.00035 0.00010 2.02995 A2 2.12946 0.00000 -0.00019 -0.00009 -0.00028 2.12917 A3 2.12387 0.00006 -0.00026 0.00044 0.00018 2.12405 A4 2.08024 0.00006 -0.00085 0.00057 -0.00029 2.07995 A5 2.18512 0.00006 0.00026 0.00011 0.00037 2.18549 A6 2.01774 -0.00013 0.00060 -0.00066 -0.00006 2.01768 A7 1.91796 -0.00003 -0.00006 -0.00012 -0.00019 1.91777 A8 1.91918 -0.00001 0.00004 -0.00030 -0.00027 1.91891 A9 1.96555 0.00001 0.00103 -0.00038 0.00065 1.96619 A10 1.86252 0.00001 -0.00117 0.00039 -0.00077 1.86175 A11 1.90971 0.00002 0.00004 0.00026 0.00029 1.91000 A12 1.88582 0.00001 0.00001 0.00020 0.00022 1.88604 A13 1.90971 0.00002 0.00004 0.00026 0.00029 1.91000 A14 1.88582 0.00001 0.00001 0.00020 0.00022 1.88604 A15 1.96555 0.00001 0.00103 -0.00038 0.00065 1.96619 A16 1.86252 0.00001 -0.00117 0.00039 -0.00077 1.86175 A17 1.91796 -0.00003 -0.00006 -0.00012 -0.00019 1.91777 A18 1.91918 -0.00001 0.00004 -0.00030 -0.00027 1.91891 A19 2.01774 -0.00013 0.00060 -0.00066 -0.00006 2.01768 A20 2.18512 0.00006 0.00026 0.00011 0.00037 2.18549 A21 2.08024 0.00006 -0.00085 0.00057 -0.00029 2.07995 A22 2.12387 0.00006 -0.00026 0.00044 0.00018 2.12405 A23 2.12946 0.00000 -0.00019 -0.00009 -0.00028 2.12917 A24 2.02985 -0.00006 0.00046 -0.00035 0.00010 2.02995 D1 0.00468 0.00002 0.00016 0.00035 0.00051 0.00519 D2 3.13170 0.00004 0.00046 0.00239 0.00285 3.13455 D3 -3.14132 0.00000 0.00068 -0.00081 -0.00013 -3.14144 D4 -0.01429 0.00002 0.00097 0.00124 0.00221 -0.01208 D5 0.08826 -0.00004 -0.00551 -0.00806 -0.01357 0.07469 D6 2.13346 -0.00006 -0.00695 -0.00783 -0.01478 2.11869 D7 -2.04557 -0.00006 -0.00622 -0.00804 -0.01426 -2.05983 D8 -3.06744 -0.00002 -0.00524 -0.00607 -0.01131 -3.07874 D9 -1.02223 -0.00004 -0.00667 -0.00584 -0.01251 -1.03474 D10 1.08192 -0.00003 -0.00595 -0.00605 -0.01199 1.06992 D11 -1.00312 -0.00002 0.00065 -0.00023 0.00041 -1.00270 D12 1.01840 0.00001 -0.00071 0.00048 -0.00023 1.01817 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12007 0.00003 -0.00136 0.00072 -0.00064 -1.12071 D16 1.00312 0.00002 -0.00065 0.00023 -0.00041 1.00270 D17 1.12007 -0.00003 0.00136 -0.00072 0.00064 1.12071 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01840 -0.00001 0.00071 -0.00048 0.00023 -1.01817 D20 -1.08192 0.00003 0.00595 0.00605 0.01199 -1.06992 D21 2.04557 0.00006 0.00622 0.00804 0.01426 2.05983 D22 3.06744 0.00002 0.00524 0.00607 0.01131 3.07874 D23 -0.08826 0.00004 0.00551 0.00806 0.01357 -0.07469 D24 1.02223 0.00004 0.00667 0.00584 0.01251 1.03474 D25 -2.13346 0.00006 0.00695 0.00783 0.01478 -2.11869 D26 0.01429 -0.00002 -0.00097 -0.00124 -0.00221 0.01208 D27 -3.13170 -0.00004 -0.00046 -0.00239 -0.00285 -3.13455 D28 3.14132 0.00000 -0.00068 0.00081 0.00013 3.14144 D29 -0.00468 -0.00002 -0.00016 -0.00035 -0.00051 -0.00519 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019753 0.001800 NO RMS Displacement 0.007371 0.001200 NO Predicted change in Energy=-3.747261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025636 -0.021520 0.035288 2 1 0 0.018722 -0.028770 1.121157 3 1 0 1.003449 -0.044659 -0.440757 4 6 0 -1.104462 0.008466 -0.680710 5 1 0 -2.063782 0.031172 -0.160142 6 6 0 -1.179499 0.029063 -2.185484 7 1 0 -0.170661 -0.061226 -2.611138 8 1 0 -1.752480 -0.838932 -2.544645 9 6 0 -1.859240 1.315910 -2.733805 10 1 0 -2.868078 1.406199 -2.308151 11 1 0 -1.286259 2.183905 -2.374644 12 6 0 -1.934278 1.336507 -4.238579 13 1 0 -0.974957 1.313801 -4.759147 14 6 0 -3.064375 1.366492 -4.954577 15 1 0 -4.042188 1.389632 -4.478532 16 1 0 -3.057461 1.373743 -6.040446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085915 0.000000 3 H 1.087783 1.846487 0.000000 4 C 1.338160 2.123594 2.122189 0.000000 5 H 2.099200 2.445842 3.080974 1.091698 0.000000 6 C 2.527200 3.517521 2.795491 1.506785 2.209972 7 H 2.653993 3.737237 2.467663 2.145551 3.098359 8 H 3.238196 4.151099 3.557016 2.147618 2.557312 9 C 3.606848 4.493956 3.912059 2.548391 2.883770 10 H 3.987940 4.706687 4.536614 2.777150 2.674236 11 H 3.520332 4.338148 3.734860 2.763150 3.184780 12 C 4.894020 5.865574 4.996129 3.887250 4.284194 13 H 5.076503 6.112927 4.940445 4.284194 4.897094 14 C 6.031045 6.954624 6.238038 4.894020 5.076503 15 H 6.238038 7.061117 6.619613 4.996129 4.940445 16 H 6.954624 7.919501 7.061117 5.865574 6.112927 6 7 8 9 10 6 C 0.000000 7 H 1.098674 0.000000 8 H 1.100327 1.763916 0.000000 9 C 1.555211 2.182396 2.165761 0.000000 10 H 2.182396 3.085643 2.518154 1.098674 0.000000 11 H 2.165761 2.518154 3.063299 1.100327 1.763916 12 C 2.548391 2.777150 2.763150 1.506785 2.145551 13 H 2.883770 2.674236 3.184780 2.209972 3.098359 14 C 3.606848 3.987940 3.520332 2.527200 2.653993 15 H 3.912059 4.536614 3.734860 2.795491 2.467663 16 H 4.493956 4.706687 4.338148 3.517521 3.737237 11 12 13 14 15 11 H 0.000000 12 C 2.147618 0.000000 13 H 2.557312 1.091698 0.000000 14 C 3.238196 1.338160 2.099200 0.000000 15 H 3.557016 2.122189 3.080974 1.087783 0.000000 16 H 4.151099 2.123594 2.445842 1.085915 1.846487 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545006 -0.694006 2.494933 2 1 0 1.538091 -0.701257 3.580801 3 1 0 2.522818 -0.717145 2.018888 4 6 0 0.414908 -0.664020 1.778934 5 1 0 -0.544413 -0.641315 2.299503 6 6 0 0.339871 -0.643424 0.274160 7 1 0 1.348708 -0.733713 -0.151493 8 1 0 -0.233111 -1.511418 -0.085000 9 6 0 -0.339871 0.643424 -0.274160 10 1 0 -1.348708 0.733713 0.151493 11 1 0 0.233111 1.511418 0.085000 12 6 0 -0.414908 0.664020 -1.778934 13 1 0 0.544413 0.641315 -2.299503 14 6 0 -1.545006 0.694006 -2.494933 15 1 0 -2.522818 0.717145 -2.018888 16 1 0 -1.538091 0.701257 -3.580801 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1432316 1.3292704 1.3095108 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0425808706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. SCF Done: E(RB+HF-LYP) = -234.559703118 A.U. after 8 cycles Convg = 0.5045D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064656 -0.000055431 -0.000043775 2 1 0.000042394 0.000020617 0.000038836 3 1 0.000024031 0.000009415 0.000042477 4 6 -0.000032721 -0.000014721 0.000314201 5 1 -0.000033128 0.000053529 -0.000089336 6 6 0.000007896 -0.000145593 -0.000422518 7 1 -0.000041104 0.000044388 0.000072177 8 1 0.000012402 0.000044406 0.000081196 9 6 -0.000007896 0.000145593 0.000422518 10 1 0.000041104 -0.000044388 -0.000072177 11 1 -0.000012402 -0.000044406 -0.000081196 12 6 0.000032721 0.000014721 -0.000314201 13 1 0.000033128 -0.000053529 0.000089336 14 6 -0.000064656 0.000055431 0.000043775 15 1 -0.000024031 -0.000009415 -0.000042477 16 1 -0.000042394 -0.000020617 -0.000038836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422518 RMS 0.000119842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260467 RMS 0.000062661 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= 1.29D+00 RLast= 4.58D-02 DXMaxT set to 3.57D-01 Eigenvalues --- 0.00216 0.00230 0.00646 0.01706 0.01756 Eigenvalues --- 0.03145 0.03196 0.03196 0.03305 0.04032 Eigenvalues --- 0.04054 0.05403 0.05656 0.09250 0.09320 Eigenvalues --- 0.12837 0.12968 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16829 0.21945 0.22000 Eigenvalues --- 0.22031 0.22856 0.27653 0.31443 0.33797 Eigenvalues --- 0.35331 0.35359 0.35423 0.36106 0.36367 Eigenvalues --- 0.36555 0.36647 0.36808 0.36979 0.37722 Eigenvalues --- 0.62871 0.683591000.000001000.000001000.00000 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=-1.40572853D-06. Quartic linear search produced a step of 0.42313. Iteration 1 RMS(Cart)= 0.00403364 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05208 0.00004 -0.00004 0.00011 0.00007 2.05216 R2 2.05561 0.00000 -0.00002 0.00001 -0.00001 2.05560 R3 2.52876 0.00013 0.00013 0.00000 0.00013 2.52889 R4 2.06301 -0.00001 0.00002 -0.00003 -0.00001 2.06300 R5 2.84741 0.00026 -0.00015 0.00075 0.00059 2.84800 R6 2.07619 -0.00007 0.00006 -0.00016 -0.00010 2.07609 R7 2.07932 -0.00007 0.00014 -0.00019 -0.00004 2.07927 R8 2.93892 0.00007 -0.00049 0.00029 -0.00020 2.93872 R9 2.07619 -0.00007 0.00006 -0.00016 -0.00010 2.07609 R10 2.07932 -0.00007 0.00014 -0.00019 -0.00004 2.07927 R11 2.84741 0.00026 -0.00015 0.00075 0.00059 2.84800 R12 2.06301 -0.00001 0.00002 -0.00003 -0.00001 2.06300 R13 2.52876 0.00013 0.00013 0.00000 0.00013 2.52889 R14 2.05561 0.00000 -0.00002 0.00001 -0.00001 2.05560 R15 2.05208 0.00004 -0.00004 0.00011 0.00007 2.05216 A1 2.02995 -0.00006 0.00004 -0.00029 -0.00025 2.02970 A2 2.12917 0.00002 -0.00012 0.00013 0.00001 2.12919 A3 2.12405 0.00004 0.00008 0.00016 0.00024 2.12429 A4 2.07995 0.00009 -0.00012 0.00050 0.00038 2.08033 A5 2.18549 0.00002 0.00016 0.00001 0.00017 2.18566 A6 2.01768 -0.00011 -0.00002 -0.00052 -0.00055 2.01714 A7 1.91777 -0.00002 -0.00008 -0.00020 -0.00027 1.91750 A8 1.91891 -0.00002 -0.00011 -0.00039 -0.00051 1.91840 A9 1.96619 -0.00001 0.00027 -0.00019 0.00008 1.96628 A10 1.86175 0.00003 -0.00033 0.00055 0.00022 1.86197 A11 1.91000 0.00001 0.00012 0.00008 0.00021 1.91021 A12 1.88604 0.00002 0.00009 0.00020 0.00029 1.88633 A13 1.91000 0.00001 0.00012 0.00008 0.00021 1.91021 A14 1.88604 0.00002 0.00009 0.00020 0.00029 1.88633 A15 1.96619 -0.00001 0.00027 -0.00019 0.00008 1.96628 A16 1.86175 0.00003 -0.00033 0.00055 0.00022 1.86197 A17 1.91777 -0.00002 -0.00008 -0.00020 -0.00027 1.91750 A18 1.91891 -0.00002 -0.00011 -0.00039 -0.00051 1.91840 A19 2.01768 -0.00011 -0.00002 -0.00052 -0.00055 2.01714 A20 2.18549 0.00002 0.00016 0.00001 0.00017 2.18566 A21 2.07995 0.00009 -0.00012 0.00050 0.00038 2.08033 A22 2.12405 0.00004 0.00008 0.00016 0.00024 2.12429 A23 2.12917 0.00002 -0.00012 0.00013 0.00001 2.12919 A24 2.02995 -0.00006 0.00004 -0.00029 -0.00025 2.02970 D1 0.00519 -0.00001 0.00022 -0.00020 0.00002 0.00520 D2 3.13455 -0.00002 0.00120 -0.00115 0.00005 3.13461 D3 -3.14144 0.00002 -0.00005 0.00095 0.00089 -3.14055 D4 -0.01208 0.00001 0.00093 0.00000 0.00093 -0.01115 D5 0.07469 -0.00002 -0.00574 -0.00156 -0.00730 0.06739 D6 2.11869 -0.00001 -0.00625 -0.00124 -0.00750 2.11119 D7 -2.05983 -0.00001 -0.00603 -0.00139 -0.00743 -2.06726 D8 -3.07874 -0.00003 -0.00478 -0.00248 -0.00726 -3.08600 D9 -1.03474 -0.00002 -0.00530 -0.00216 -0.00745 -1.04220 D10 1.06992 -0.00002 -0.00508 -0.00231 -0.00738 1.06254 D11 -1.00270 -0.00002 0.00018 -0.00032 -0.00015 -1.00285 D12 1.01817 0.00003 -0.00010 0.00048 0.00038 1.01856 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12071 0.00005 -0.00027 0.00080 0.00053 -1.12018 D16 1.00270 0.00002 -0.00018 0.00032 0.00015 1.00285 D17 1.12071 -0.00005 0.00027 -0.00080 -0.00053 1.12018 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 -1.01817 -0.00003 0.00010 -0.00048 -0.00038 -1.01856 D20 -1.06992 0.00002 0.00508 0.00231 0.00738 -1.06254 D21 2.05983 0.00001 0.00603 0.00139 0.00743 2.06726 D22 3.07874 0.00003 0.00478 0.00248 0.00726 3.08600 D23 -0.07469 0.00002 0.00574 0.00156 0.00730 -0.06739 D24 1.03474 0.00002 0.00530 0.00216 0.00745 1.04220 D25 -2.11869 0.00001 0.00625 0.00124 0.00750 -2.11119 D26 0.01208 -0.00001 -0.00093 0.00000 -0.00093 0.01115 D27 -3.13455 0.00002 -0.00120 0.00115 -0.00005 -3.13461 D28 3.14144 -0.00002 0.00005 -0.00095 -0.00089 3.14055 D29 -0.00519 0.00001 -0.00022 0.00020 -0.00002 -0.00520 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010991 0.001800 NO RMS Displacement 0.004033 0.001200 NO Predicted change in Energy=-1.171154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026646 -0.023709 0.036629 2 1 0 0.019122 -0.030395 1.122537 3 1 0 1.004754 -0.050058 -0.438629 4 6 0 -1.102994 0.010293 -0.680042 5 1 0 -2.062699 0.036988 -0.160380 6 6 0 -1.177397 0.030376 -2.185169 7 1 0 -0.167989 -0.056568 -2.610027 8 1 0 -1.747148 -0.839881 -2.543926 9 6 0 -1.861342 1.314597 -2.734120 10 1 0 -2.870750 1.401541 -2.309262 11 1 0 -1.291591 2.184854 -2.375364 12 6 0 -1.935745 1.334680 -4.239247 13 1 0 -0.976041 1.307985 -4.758909 14 6 0 -3.065385 1.368682 -4.955918 15 1 0 -4.043493 1.395031 -4.480660 16 1 0 -3.057861 1.375367 -6.041826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087778 1.846373 0.000000 4 C 1.338230 2.123698 2.122386 0.000000 5 H 2.099489 2.446302 3.081276 1.091693 0.000000 6 C 2.527654 3.517993 2.796186 1.507099 2.209881 7 H 2.654007 3.737343 2.467861 2.145588 3.098297 8 H 3.236008 4.149449 3.553739 2.147508 2.559250 9 C 3.610070 4.496548 3.917405 2.548634 2.880445 10 H 3.991171 4.709464 4.541579 2.777569 2.670701 11 H 3.526075 4.342880 3.744191 2.763765 3.180265 12 C 4.896868 5.868020 5.000873 3.887855 4.282204 13 H 5.077004 6.113347 4.942939 4.282204 4.893130 14 C 6.035307 6.958392 6.243777 4.896868 5.077004 15 H 6.243777 7.066293 6.626544 5.000873 4.942939 16 H 6.958392 7.922884 7.066293 5.868020 6.113347 6 7 8 9 10 6 C 0.000000 7 H 1.098621 0.000000 8 H 1.100304 1.763999 0.000000 9 C 1.555104 2.182415 2.165869 0.000000 10 H 2.182415 3.085686 2.518238 1.098621 0.000000 11 H 2.165869 2.518238 3.063489 1.100304 1.763999 12 C 2.548634 2.777569 2.763765 1.507099 2.145588 13 H 2.880445 2.670701 3.180265 2.209881 3.098297 14 C 3.610070 3.991171 3.526075 2.527654 2.654007 15 H 3.917405 4.541579 3.744191 2.796186 2.467861 16 H 4.496548 4.709464 4.342880 3.517993 3.737343 11 12 13 14 15 11 H 0.000000 12 C 2.147508 0.000000 13 H 2.559250 1.091693 0.000000 14 C 3.236008 1.338230 2.099489 0.000000 15 H 3.553739 2.122386 3.081276 1.087778 0.000000 16 H 4.149449 2.123698 2.446302 1.085954 1.846373 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546015 -0.696195 2.496274 2 1 0 1.538492 -0.702881 3.582182 3 1 0 2.524123 -0.722544 2.021016 4 6 0 0.416376 -0.662194 1.779602 5 1 0 -0.543329 -0.635498 2.299264 6 6 0 0.341972 -0.642111 0.274475 7 1 0 1.351381 -0.729054 -0.150382 8 1 0 -0.227779 -1.512367 -0.084281 9 6 0 -0.341972 0.642111 -0.274475 10 1 0 -1.351381 0.729054 0.150382 11 1 0 0.227779 1.512367 0.084281 12 6 0 -0.416376 0.662194 -1.779602 13 1 0 0.543329 0.635498 -2.299264 14 6 0 -1.546015 0.696195 -2.496274 15 1 0 -2.524123 0.722544 -2.021016 16 1 0 -1.538492 0.702881 -3.582182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1877313 1.3279279 1.3078835 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0067154817 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. SCF Done: E(RB+HF-LYP) = -234.559704497 A.U. after 8 cycles Convg = 0.3773D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018802 0.000012557 -0.000049645 2 1 0.000023856 0.000000620 0.000015586 3 1 0.000010373 -0.000010541 0.000015883 4 6 0.000018896 0.000036896 0.000179629 5 1 -0.000013601 0.000008029 -0.000041482 6 6 0.000012024 -0.000106798 -0.000218275 7 1 -0.000024958 0.000018173 0.000035596 8 1 -0.000006920 0.000033379 0.000036073 9 6 -0.000012024 0.000106798 0.000218275 10 1 0.000024958 -0.000018173 -0.000035596 11 1 0.000006920 -0.000033379 -0.000036073 12 6 -0.000018896 -0.000036896 -0.000179629 13 1 0.000013601 -0.000008029 0.000041482 14 6 0.000018802 -0.000012557 0.000049645 15 1 -0.000010373 0.000010541 -0.000015883 16 1 -0.000023856 -0.000000620 -0.000015586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218275 RMS 0.000065857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115479 RMS 0.000027339 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= 1.18D+00 RLast= 2.57D-02 DXMaxT set to 3.57D-01 Eigenvalues --- 0.00214 0.00230 0.00646 0.01707 0.01774 Eigenvalues --- 0.03151 0.03196 0.03196 0.03357 0.04032 Eigenvalues --- 0.04058 0.05276 0.05402 0.09258 0.09322 Eigenvalues --- 0.12838 0.13012 0.15129 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16034 0.21945 0.21966 Eigenvalues --- 0.22000 0.23008 0.27674 0.29890 0.31443 Eigenvalues --- 0.35035 0.35331 0.35423 0.35503 0.36367 Eigenvalues --- 0.36452 0.36647 0.36723 0.36808 0.37846 Eigenvalues --- 0.62871 0.693171000.000001000.000001000.00000 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=-2.47920925D-07. Quartic linear search produced a step of 0.21454. Iteration 1 RMS(Cart)= 0.00057650 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00002 0.00002 0.00002 0.00004 2.05220 R2 2.05560 0.00000 0.00000 -0.00001 -0.00001 2.05559 R3 2.52889 0.00000 0.00003 -0.00004 -0.00001 2.52888 R4 2.06300 -0.00001 0.00000 -0.00004 -0.00004 2.06296 R5 2.84800 0.00012 0.00013 0.00033 0.00046 2.84846 R6 2.07609 -0.00003 -0.00002 -0.00011 -0.00013 2.07596 R7 2.07927 -0.00004 -0.00001 -0.00012 -0.00013 2.07915 R8 2.93872 0.00001 -0.00004 0.00007 0.00003 2.93875 R9 2.07609 -0.00003 -0.00002 -0.00011 -0.00013 2.07596 R10 2.07927 -0.00004 -0.00001 -0.00012 -0.00013 2.07915 R11 2.84800 0.00012 0.00013 0.00033 0.00046 2.84846 R12 2.06300 -0.00001 0.00000 -0.00004 -0.00004 2.06296 R13 2.52889 0.00000 0.00003 -0.00004 -0.00001 2.52888 R14 2.05560 0.00000 0.00000 -0.00001 -0.00001 2.05559 R15 2.05216 0.00002 0.00002 0.00002 0.00004 2.05220 A1 2.02970 -0.00003 -0.00005 -0.00016 -0.00022 2.02949 A2 2.12919 0.00002 0.00000 0.00010 0.00011 2.12929 A3 2.12429 0.00001 0.00005 0.00006 0.00011 2.12440 A4 2.08033 0.00005 0.00008 0.00030 0.00038 2.08071 A5 2.18566 0.00000 0.00004 -0.00004 -0.00001 2.18565 A6 2.01714 -0.00005 -0.00012 -0.00025 -0.00037 2.01677 A7 1.91750 0.00000 -0.00006 -0.00009 -0.00015 1.91735 A8 1.91840 0.00001 -0.00011 0.00004 -0.00007 1.91834 A9 1.96628 -0.00004 0.00002 -0.00029 -0.00027 1.96601 A10 1.86197 0.00001 0.00005 0.00033 0.00038 1.86236 A11 1.91021 0.00001 0.00004 0.00001 0.00005 1.91026 A12 1.88633 0.00001 0.00006 0.00003 0.00009 1.88642 A13 1.91021 0.00001 0.00004 0.00001 0.00005 1.91026 A14 1.88633 0.00001 0.00006 0.00003 0.00009 1.88642 A15 1.96628 -0.00004 0.00002 -0.00029 -0.00027 1.96601 A16 1.86197 0.00001 0.00005 0.00033 0.00038 1.86236 A17 1.91750 0.00000 -0.00006 -0.00009 -0.00015 1.91735 A18 1.91840 0.00001 -0.00011 0.00004 -0.00007 1.91834 A19 2.01714 -0.00005 -0.00012 -0.00025 -0.00037 2.01677 A20 2.18566 0.00000 0.00004 -0.00004 -0.00001 2.18565 A21 2.08033 0.00005 0.00008 0.00030 0.00038 2.08071 A22 2.12429 0.00001 0.00005 0.00006 0.00011 2.12440 A23 2.12919 0.00002 0.00000 0.00010 0.00011 2.12929 A24 2.02970 -0.00003 -0.00005 -0.00016 -0.00022 2.02949 D1 0.00520 0.00000 0.00000 0.00000 0.00000 0.00520 D2 3.13461 0.00001 0.00001 0.00037 0.00038 3.13499 D3 -3.14055 -0.00001 0.00019 -0.00050 -0.00031 -3.14086 D4 -0.01115 0.00000 0.00020 -0.00013 0.00007 -0.01108 D5 0.06739 -0.00001 -0.00157 0.00028 -0.00128 0.06611 D6 2.11119 0.00000 -0.00161 0.00067 -0.00094 2.11025 D7 -2.06726 0.00000 -0.00159 0.00054 -0.00105 -2.06831 D8 -3.08600 -0.00001 -0.00156 0.00065 -0.00091 -3.08691 D9 -1.04220 0.00001 -0.00160 0.00103 -0.00057 -1.04277 D10 1.06254 0.00000 -0.00158 0.00090 -0.00068 1.06186 D11 -1.00285 -0.00002 -0.00003 -0.00031 -0.00034 -1.00319 D12 1.01856 0.00001 0.00008 0.00011 0.00019 1.01875 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.12018 0.00003 0.00011 0.00042 0.00053 -1.11965 D16 1.00285 0.00002 0.00003 0.00031 0.00034 1.00319 D17 1.12018 -0.00003 -0.00011 -0.00042 -0.00053 1.11965 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01856 -0.00001 -0.00008 -0.00011 -0.00019 -1.01875 D20 -1.06254 0.00000 0.00158 -0.00090 0.00068 -1.06186 D21 2.06726 0.00000 0.00159 -0.00054 0.00105 2.06831 D22 3.08600 0.00001 0.00156 -0.00065 0.00091 3.08691 D23 -0.06739 0.00001 0.00157 -0.00028 0.00128 -0.06611 D24 1.04220 -0.00001 0.00160 -0.00103 0.00057 1.04277 D25 -2.11119 0.00000 0.00161 -0.00067 0.00094 -2.11025 D26 0.01115 0.00000 -0.00020 0.00013 -0.00007 0.01108 D27 -3.13461 -0.00001 -0.00001 -0.00037 -0.00038 -3.13499 D28 3.14055 0.00001 -0.00019 0.00050 0.00031 3.14086 D29 -0.00520 0.00000 0.00000 0.00000 0.00000 -0.00520 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.682993D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5071 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0986 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5551 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1003 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5071 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2935 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9935 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7127 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.1941 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 125.2292 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5733 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8646 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9164 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6595 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6832 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.447 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0785 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.447 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0785 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6595 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6832 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8646 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9164 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5733 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.1941 -DE/DX = 0.0001 ! ! A22 A(12,14,15) 121.7127 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9935 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2935 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2981 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.5997 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.9404 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.6388 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.8611 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.9624 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.445 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.8149 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.7136 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.8791 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -57.4591 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.3591 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.1818 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4591 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.1818 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.3591 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.8791 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.445 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 176.8149 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -3.8611 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 59.7136 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -120.9624 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.6388 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.5997 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9404 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026646 -0.023709 0.036629 2 1 0 0.019122 -0.030395 1.122537 3 1 0 1.004754 -0.050058 -0.438629 4 6 0 -1.102994 0.010293 -0.680042 5 1 0 -2.062699 0.036988 -0.160380 6 6 0 -1.177397 0.030376 -2.185169 7 1 0 -0.167989 -0.056568 -2.610027 8 1 0 -1.747148 -0.839881 -2.543926 9 6 0 -1.861342 1.314597 -2.734120 10 1 0 -2.870750 1.401541 -2.309262 11 1 0 -1.291591 2.184854 -2.375364 12 6 0 -1.935745 1.334680 -4.239247 13 1 0 -0.976041 1.307985 -4.758909 14 6 0 -3.065385 1.368682 -4.955918 15 1 0 -4.043493 1.395031 -4.480660 16 1 0 -3.057861 1.375367 -6.041826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085954 0.000000 3 H 1.087778 1.846373 0.000000 4 C 1.338230 2.123698 2.122386 0.000000 5 H 2.099489 2.446302 3.081276 1.091693 0.000000 6 C 2.527654 3.517993 2.796186 1.507099 2.209881 7 H 2.654007 3.737343 2.467861 2.145588 3.098297 8 H 3.236008 4.149449 3.553739 2.147508 2.559250 9 C 3.610070 4.496548 3.917405 2.548634 2.880445 10 H 3.991171 4.709464 4.541579 2.777569 2.670701 11 H 3.526075 4.342880 3.744191 2.763765 3.180265 12 C 4.896868 5.868020 5.000873 3.887855 4.282204 13 H 5.077004 6.113347 4.942939 4.282204 4.893130 14 C 6.035307 6.958392 6.243777 4.896868 5.077004 15 H 6.243777 7.066293 6.626544 5.000873 4.942939 16 H 6.958392 7.922884 7.066293 5.868020 6.113347 6 7 8 9 10 6 C 0.000000 7 H 1.098621 0.000000 8 H 1.100304 1.763999 0.000000 9 C 1.555104 2.182415 2.165869 0.000000 10 H 2.182415 3.085686 2.518238 1.098621 0.000000 11 H 2.165869 2.518238 3.063489 1.100304 1.763999 12 C 2.548634 2.777569 2.763765 1.507099 2.145588 13 H 2.880445 2.670701 3.180265 2.209881 3.098297 14 C 3.610070 3.991171 3.526075 2.527654 2.654007 15 H 3.917405 4.541579 3.744191 2.796186 2.467861 16 H 4.496548 4.709464 4.342880 3.517993 3.737343 11 12 13 14 15 11 H 0.000000 12 C 2.147508 0.000000 13 H 2.559250 1.091693 0.000000 14 C 3.236008 1.338230 2.099489 0.000000 15 H 3.553739 2.122386 3.081276 1.087778 0.000000 16 H 4.149449 2.123698 2.446302 1.085954 1.846373 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546015 -0.696195 2.496274 2 1 0 1.538492 -0.702881 3.582182 3 1 0 2.524123 -0.722544 2.021016 4 6 0 0.416376 -0.662194 1.779602 5 1 0 -0.543329 -0.635498 2.299264 6 6 0 0.341972 -0.642111 0.274475 7 1 0 1.351381 -0.729054 -0.150382 8 1 0 -0.227779 -1.512367 -0.084281 9 6 0 -0.341972 0.642111 -0.274475 10 1 0 -1.351381 0.729054 0.150382 11 1 0 0.227779 1.512367 0.084281 12 6 0 -0.416376 0.662194 -1.779602 13 1 0 0.543329 0.635498 -2.299264 14 6 0 -1.546015 0.696195 -2.496274 15 1 0 -2.524123 0.722544 -2.021016 16 1 0 -1.538492 0.702881 -3.582182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1877313 1.3279279 1.3078835 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77189 -0.71269 -0.63355 Alpha occ. eigenvalues -- -0.55820 -0.54959 -0.47728 -0.46104 -0.44236 Alpha occ. eigenvalues -- -0.40343 -0.40289 -0.38164 -0.35144 -0.33850 Alpha occ. eigenvalues -- -0.33002 -0.26072 -0.24741 Alpha virt. eigenvalues -- 0.01842 0.02608 0.10940 0.11317 0.12778 Alpha virt. eigenvalues -- 0.14644 0.15083 0.15759 0.18697 0.18735 Alpha virt. eigenvalues -- 0.19141 0.20503 0.24123 0.29717 0.31279 Alpha virt. eigenvalues -- 0.37512 0.37810 0.51114 0.53601 0.54635 Alpha virt. eigenvalues -- 0.55101 0.56908 0.59141 0.62580 0.62932 Alpha virt. eigenvalues -- 0.66070 0.67256 0.70880 0.71137 0.71902 Alpha virt. eigenvalues -- 0.76216 0.79280 0.81430 0.85437 0.87028 Alpha virt. eigenvalues -- 0.90310 0.90648 0.94130 0.95223 0.96402 Alpha virt. eigenvalues -- 0.96973 0.99056 1.00314 1.03483 1.14098 Alpha virt. eigenvalues -- 1.22063 1.23461 1.36571 1.37265 1.41534 Alpha virt. eigenvalues -- 1.61959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999553 0.365965 0.374892 0.648109 -0.045484 -0.038282 2 H 0.365965 0.581278 -0.041578 -0.026331 -0.007385 0.004762 3 H 0.374892 -0.041578 0.585059 -0.040211 0.005560 -0.011351 4 C 0.648109 -0.026331 -0.040211 4.860370 0.370686 0.346896 5 H -0.045484 -0.007385 0.005560 0.370686 0.608992 -0.053799 6 C -0.038282 0.004762 -0.011351 0.346896 -0.053799 5.138988 7 H -0.005194 0.000114 0.006140 -0.044633 0.005020 0.374488 8 H 0.000907 -0.000209 0.000180 -0.036473 -0.002191 0.366561 9 C -0.001210 -0.000106 0.000190 -0.043475 -0.002109 0.303472 10 H 0.000085 0.000008 0.000016 -0.001574 0.003871 -0.041837 11 H 0.001706 -0.000053 0.000073 0.000624 -0.000237 -0.046725 12 C -0.000071 0.000002 -0.000004 0.004871 0.000057 -0.043475 13 H 0.000001 0.000000 -0.000001 0.000057 0.000004 -0.002109 14 C 0.000000 0.000000 0.000000 -0.000071 0.000001 -0.001210 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000106 7 8 9 10 11 12 1 C -0.005194 0.000907 -0.001210 0.000085 0.001706 -0.000071 2 H 0.000114 -0.000209 -0.000106 0.000008 -0.000053 0.000002 3 H 0.006140 0.000180 0.000190 0.000016 0.000073 -0.000004 4 C -0.044633 -0.036473 -0.043475 -0.001574 0.000624 0.004871 5 H 0.005020 -0.002191 -0.002109 0.003871 -0.000237 0.000057 6 C 0.374488 0.366561 0.303472 -0.041837 -0.046725 -0.043475 7 H 0.608923 -0.036631 -0.041837 0.005282 -0.004794 -0.001574 8 H -0.036631 0.607068 -0.046725 -0.004794 0.006209 0.000624 9 C -0.041837 -0.046725 5.138988 0.374488 0.366561 0.346896 10 H 0.005282 -0.004794 0.374488 0.608923 -0.036631 -0.044633 11 H -0.004794 0.006209 0.366561 -0.036631 0.607068 -0.036473 12 C -0.001574 0.000624 0.346896 -0.044633 -0.036473 4.860370 13 H 0.003871 -0.000237 -0.053799 0.005020 -0.002191 0.370686 14 C 0.000085 0.001706 -0.038282 -0.005194 0.000907 0.648109 15 H 0.000016 0.000073 -0.011351 0.006140 0.000180 -0.040211 16 H 0.000008 -0.000053 0.004762 0.000114 -0.000209 -0.026331 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000001 0.000000 0.000000 0.000000 4 C 0.000057 -0.000071 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002109 -0.001210 0.000190 -0.000106 7 H 0.003871 0.000085 0.000016 0.000008 8 H -0.000237 0.001706 0.000073 -0.000053 9 C -0.053799 -0.038282 -0.011351 0.004762 10 H 0.005020 -0.005194 0.006140 0.000114 11 H -0.002191 0.000907 0.000180 -0.000209 12 C 0.370686 0.648109 -0.040211 -0.026331 13 H 0.608992 -0.045484 0.005560 -0.007385 14 C -0.045484 4.999553 0.374892 0.365965 15 H 0.005560 0.374892 0.585059 -0.041578 16 H -0.007385 0.365965 -0.041578 0.581278 Mulliken atomic charges: 1 1 C -0.300978 2 H 0.123533 3 H 0.121035 4 C -0.038843 5 H 0.117014 6 C -0.296463 7 H 0.130716 8 H 0.143986 9 C -0.296463 10 H 0.130716 11 H 0.143986 12 C -0.038843 13 H 0.117014 14 C -0.300978 15 H 0.121035 16 H 0.123533 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056410 2 H 0.000000 3 H 0.000000 4 C 0.078171 5 H 0.000000 6 C -0.021761 7 H 0.000000 8 H 0.000000 9 C -0.021761 10 H 0.000000 11 H 0.000000 12 C 0.078171 13 H 0.000000 14 C -0.056410 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 930.8119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4945 YY= -41.2385 ZZ= -37.5996 XY= 0.2716 XZ= -0.9360 YZ= 0.3033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9497 YY= -2.7943 ZZ= 0.8446 XY= 0.2716 XZ= -0.9360 YZ= 0.3033 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= -285.2956 YYYY= -172.0587 ZZZZ= -767.7776 XXXY= 58.2473 XXXZ= -179.0389 YYYX= 72.0091 YYYZ= 134.5348 ZZZX= -176.2051 ZZZY= 111.0480 XXYY= -81.9026 XXZZ= -180.2783 YYZZ= -182.0861 XXYZ= 36.9926 YYXZ= -70.5721 ZZXY= 20.0399 N-N= 2.110067154817D+02 E-N=-9.647531726200D+02 KE= 2.331490096537D+02 Symmetry AG KE= 1.181510053663D+02 Symmetry AU KE= 1.149980042874D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.08595435 B2=1.08777764 B3=1.33822986 B4=1.09169326 B5=1.507099 B6=1.09862147 B7=1.10030395 B8=1.55510443 B9=1.09862147 B10=1.10030395 B11=1.507099 B12=1.09169326 B13=1.33822986 B14=1.08777764 B15=1.08595435 A1=116.29346381 A2=121.99345316 A3=119.19412359 A4=125.22918418 A5=109.86459296 A6=109.91644318 A7=112.65952861 A8=109.44697264 A9=108.07853734 A10=112.65952861 A11=115.57332687 A12=125.22918418 A13=121.71268352 A14=121.99345316 D1=179.77368466 D2=0.29814923 D3=179.59970554 D4=3.86106855 D5=120.96237588 D6=-118.44500925 D7=-57.45908607 D8=58.35909345 D9=180. D10=-60.8790504 D11=118.44500925 D12=0.63880553 D13=-179.59970554 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|17-Mar-2011|0||# opt rb3ly p/6-31g geom=connectivity||Title Card Required||0,1|C,0.026645595,-0.0 237086238,0.0366292278|H,0.0191223544,-0.0303945173,1.1225369313|H,1.0 047537414,-0.0500577448,-0.4386289855|C,-1.1029937848,0.010292733,-0.6 800421992|H,-2.0626985233,0.0369879785,-0.1603804232|C,-1.177397433,0. 0303759049,-2.1851694904|H,-0.1679887042,-0.0565678758,-2.6100270302|H ,-1.747148131,-0.8398809417,-2.543925606|C,-1.8613416142,1.314597003,- 2.734119687|H,-2.8707503431,1.4015407837,-2.3092621471|H,-1.2915909162 ,2.1848538495,-2.3753635714|C,-1.9357452624,1.3346801749,-4.2392469782 |H,-0.9760405239,1.3079849294,-4.7589087542|C,-3.0653846422,1.36868153 16,-4.9559184052|H,-4.0434927887,1.3950306527,-4.4806601918|H,-3.05786 14016,1.3753674252,-6.0418261087||Version=IA32W-G03RevE.01|State=1-AG| HF=-234.5597045|RMSD=3.773e-009|RMSF=6.586e-005|Thermal=0.|Dipole=0.,0 .,0.|PG=CI [X(C6H10)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 14:21:13 2011.