Entering Link 1 = C:\G03W\l1.exe PID= 2940. 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 23-Mar-2010 ****************************************** %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Transition_state_boat_QST2_opt_final ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 2 B7 1 A6 6 D5 0 H 5 B8 4 A7 3 D6 0 H 6 B9 5 A8 4 D7 0 H 6 B10 5 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 4 B14 3 A13 2 D12 0 H 4 B15 3 A14 2 D13 0 Variables: B1 1.38145 B2 1.38145 B3 2.13997 B4 1.38145 B5 1.38145 B6 1.07394 B7 1.07637 B8 1.07637 B9 1.07432 B10 1.07394 B11 1.07432 B12 1.07394 B13 1.07432 B14 1.07432 B15 1.07394 A1 121.69123 A2 103.38585 A3 103.38585 A4 121.69123 A5 119.64139 A6 117.44582 A7 117.44582 A8 118.85089 A9 119.64139 A10 118.85089 A11 119.64139 A12 118.85089 A13 91.39243 A14 101.06821 D1 -64.74807 D2 0. D3 64.74807 D4 175.99977 D5 -93.84873 D6 -93.84873 D7 34.4368 D8 -175.99977 D9 -34.4368 D10 -175.99977 D11 34.4368 D12 120.12828 D13 -124.37228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.14 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4177 estimate D2E/DX2 ! ! R5 R(1,11) 2.572 estimate D2E/DX2 ! ! R6 R(1,12) 1.0743 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7796 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.14 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0743 estimate D2E/DX2 ! ! R13 R(3,15) 2.4177 estimate D2E/DX2 ! ! R14 R(3,16) 2.572 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.572 estimate D2E/DX2 ! ! R17 R(4,14) 2.4177 estimate D2E/DX2 ! ! R18 R(4,15) 1.0743 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.572 estimate D2E/DX2 ! ! R23 R(6,10) 1.0743 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4177 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.6414 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.8509 estimate D2E/DX2 ! ! A3 A(7,1,12) 114.6898 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6912 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.4458 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.4458 estimate D2E/DX2 ! ! A7 A(2,3,13) 119.6414 estimate D2E/DX2 ! ! A8 A(2,3,14) 118.8509 estimate D2E/DX2 ! ! A9 A(13,3,14) 114.6898 estimate D2E/DX2 ! ! A10 A(5,4,15) 118.8509 estimate D2E/DX2 ! ! A11 A(5,4,16) 119.6414 estimate D2E/DX2 ! ! A12 A(15,4,16) 114.6898 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6912 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.4458 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.4458 estimate D2E/DX2 ! ! A16 A(5,6,10) 118.8509 estimate D2E/DX2 ! ! A17 A(5,6,11) 119.6414 estimate D2E/DX2 ! ! A18 A(10,6,11) 114.6898 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 175.9998 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 17.403 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -34.4368 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 166.9664 estimate D2E/DX2 ! ! D5 D(1,2,3,13) -175.9998 estimate D2E/DX2 ! ! D6 D(1,2,3,14) 34.4368 estimate D2E/DX2 ! ! D7 D(8,2,3,13) -17.403 estimate D2E/DX2 ! ! D8 D(8,2,3,14) -166.9664 estimate D2E/DX2 ! ! D9 D(15,4,5,6) -34.4368 estimate D2E/DX2 ! ! D10 D(15,4,5,9) 166.9664 estimate D2E/DX2 ! ! D11 D(16,4,5,6) 175.9998 estimate D2E/DX2 ! ! D12 D(16,4,5,9) 17.403 estimate D2E/DX2 ! ! D13 D(4,5,6,10) 34.4368 estimate D2E/DX2 ! ! D14 D(4,5,6,11) -175.9998 estimate D2E/DX2 ! ! D15 D(9,5,6,10) -166.9664 estimate D2E/DX2 ! ! D16 D(9,5,6,11) -17.403 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 69 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.381448 3 6 0 1.175463 0.000000 2.107180 4 6 0 2.063570 -1.882892 1.611762 5 6 0 1.153560 -2.445685 0.737950 6 6 0 0.888107 -1.882892 -0.495419 7 1 0 -0.931127 -0.065115 -0.531138 8 1 0 -0.889344 -0.348587 1.877557 9 1 0 0.411319 -3.106147 1.151999 10 1 0 1.685841 -1.396716 -1.025898 11 1 0 0.128107 -2.310815 -1.122017 12 1 0 0.776066 0.532116 -0.518392 13 1 0 1.138244 -0.065115 3.178497 14 1 0 2.024258 0.532116 1.719165 15 1 0 2.934033 -1.396716 1.211659 16 1 0 2.197478 -2.310815 2.587618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381448 0.000000 3 C 2.412866 1.381448 0.000000 4 C 3.225117 2.802971 2.139966 0.000000 5 C 2.802971 2.779598 2.802971 1.381448 0.000000 6 C 2.139966 2.802971 3.225117 2.412866 1.381448 7 H 1.073939 2.128197 3.376786 4.106646 3.409343 8 H 2.106577 1.076369 2.106577 3.338328 3.141652 9 H 3.338328 3.141652 3.338328 2.106577 1.076369 10 H 2.417714 3.253950 3.468066 2.708560 2.120099 11 H 2.572003 3.409343 4.106646 3.376786 2.128197 12 H 1.074316 2.120099 2.708560 3.468066 3.253950 13 H 3.376786 2.128197 1.073939 2.572003 3.409343 14 H 2.708560 2.120099 1.074316 2.417714 3.253950 15 H 3.468066 3.253950 2.417714 1.074316 2.120099 16 H 4.106646 3.409343 2.572003 1.073939 2.128197 6 7 8 9 10 6 C 0.000000 7 H 2.572003 0.000000 8 H 3.338328 2.425678 0.000000 9 H 2.106577 3.725989 3.134054 0.000000 10 H 1.074316 2.977662 4.019976 3.047917 0.000000 11 H 1.073939 2.552310 3.725989 2.425678 1.808688 12 H 2.417714 1.808688 3.047917 4.019976 2.192178 13 H 4.106646 4.247786 2.425678 3.725989 4.444093 14 H 3.468066 3.762292 3.047917 4.019976 3.371986 15 H 2.708560 4.444093 4.019976 3.047917 2.562156 16 H 3.376786 4.955600 3.725989 2.425678 3.762292 11 12 13 14 15 11 H 0.000000 12 H 2.977662 0.000000 13 H 4.955600 3.762292 0.000000 14 H 4.444093 2.562156 1.808688 0.000000 15 H 3.762292 3.371986 2.977662 2.192178 0.000000 16 H 4.247786 4.444093 2.552310 2.977662 1.808688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206433 1.069983 0.178322 2 6 0 0.000000 1.389799 -0.413824 3 6 0 -1.206433 1.069983 0.178322 4 6 0 -1.206433 -1.069983 0.178322 5 6 0 0.000000 -1.389799 -0.413824 6 6 0 1.206433 -1.069983 0.178322 7 1 0 2.123893 1.276155 -0.340431 8 1 0 0.000000 1.567027 -1.475502 9 1 0 0.000000 -1.567027 -1.475502 10 1 0 1.281078 -1.096089 1.249724 11 1 0 2.123893 -1.276155 -0.340431 12 1 0 1.281078 1.096089 1.249724 13 1 0 -2.123893 1.276155 -0.340431 14 1 0 -1.281078 1.096089 1.249724 15 1 0 -1.281078 -1.096089 1.249724 16 1 0 -2.123893 -1.276155 -0.340431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5347324 3.7588386 2.3801304 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8301646325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.540477292 A.U. after 12 cycles Convg = 0.3425D-08 -V/T = 2.0087 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17906 -10.17905 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80359 -0.75960 -0.69098 -0.63894 Alpha occ. eigenvalues -- -0.56782 -0.52633 -0.48258 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39941 -0.38165 -0.37375 -0.35304 -0.34427 Alpha occ. eigenvalues -- -0.33458 -0.23464 -0.20693 Alpha virt. eigenvalues -- 0.00096 0.02220 0.09750 0.11803 0.13193 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17898 0.18952 0.19803 Alpha virt. eigenvalues -- 0.20295 0.23939 0.24198 0.26939 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41464 0.48180 0.50548 0.54229 Alpha virt. eigenvalues -- 0.55707 0.55980 0.57931 0.61232 0.62066 Alpha virt. eigenvalues -- 0.64044 0.64995 0.67849 0.72208 0.74156 Alpha virt. eigenvalues -- 0.78730 0.80567 0.84659 0.86292 0.88310 Alpha virt. eigenvalues -- 0.88544 0.89226 0.90478 0.91756 0.93638 Alpha virt. eigenvalues -- 0.95237 0.96981 0.99357 1.02544 1.13155 Alpha virt. eigenvalues -- 1.15349 1.22140 1.24555 1.29280 1.42460 Alpha virt. eigenvalues -- 1.52185 1.55524 1.56349 1.63375 1.66403 Alpha virt. eigenvalues -- 1.73478 1.77618 1.82353 1.86827 1.91869 Alpha virt. eigenvalues -- 1.97181 2.03274 2.05890 2.07541 2.10066 Alpha virt. eigenvalues -- 2.10198 2.17880 2.19772 2.27052 2.27207 Alpha virt. eigenvalues -- 2.32441 2.33684 2.38857 2.52121 2.53121 Alpha virt. eigenvalues -- 2.59514 2.61006 2.77415 2.82973 2.87288 Alpha virt. eigenvalues -- 2.92561 4.14226 4.27743 4.31841 4.40358 Alpha virt. eigenvalues -- 4.43180 4.54729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096529 0.575896 -0.041926 -0.025127 -0.029072 0.108839 2 C 0.575896 4.717982 0.575896 -0.029072 -0.050075 -0.029072 3 C -0.041926 0.575896 5.096529 0.108839 -0.029072 -0.025127 4 C -0.025127 -0.029072 0.108839 5.096529 0.575896 -0.041926 5 C -0.029072 -0.050075 -0.029072 0.575896 4.717982 0.575896 6 C 0.108839 -0.029072 -0.025127 -0.041926 0.575896 5.096529 7 H 0.366582 -0.025942 0.005720 0.000257 0.000407 -0.008863 8 H -0.056224 0.380612 -0.056224 0.000435 -0.001402 0.000435 9 H 0.000435 -0.001402 0.000435 -0.056224 0.380612 -0.056224 10 H -0.014694 -0.001678 0.001409 -0.009737 -0.035284 0.372681 11 H -0.008863 0.000407 0.000257 0.005720 -0.025942 0.366582 12 H 0.372681 -0.035284 -0.009737 0.001409 -0.001678 -0.014694 13 H 0.005720 -0.025942 0.366582 -0.008863 0.000407 0.000257 14 H -0.009737 -0.035284 0.372681 -0.014694 -0.001678 0.001409 15 H 0.001409 -0.001678 -0.014694 0.372681 -0.035284 -0.009737 16 H 0.000257 0.000407 -0.008863 0.366582 -0.025942 0.005720 7 8 9 10 11 12 1 C 0.366582 -0.056224 0.000435 -0.014694 -0.008863 0.372681 2 C -0.025942 0.380612 -0.001402 -0.001678 0.000407 -0.035284 3 C 0.005720 -0.056224 0.000435 0.001409 0.000257 -0.009737 4 C 0.000257 0.000435 -0.056224 -0.009737 0.005720 0.001409 5 C 0.000407 -0.001402 0.380612 -0.035284 -0.025942 -0.001678 6 C -0.008863 0.000435 -0.056224 0.372681 0.366582 -0.014694 7 H 0.567288 -0.007528 0.000077 0.001114 -0.002166 -0.042037 8 H -0.007528 0.619710 -0.000457 -0.000072 0.000077 0.006187 9 H 0.000077 -0.000457 0.619710 0.006187 -0.007528 -0.000072 10 H 0.001114 -0.000072 0.006187 0.574907 -0.042037 -0.005138 11 H -0.002166 0.000077 -0.007528 -0.042037 0.567288 0.001114 12 H -0.042037 0.006187 -0.000072 -0.005138 0.001114 0.574907 13 H -0.000240 -0.007528 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006187 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006187 0.005327 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007528 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009737 0.001409 0.000257 2 C -0.025942 -0.035284 -0.001678 0.000407 3 C 0.366582 0.372681 -0.014694 -0.008863 4 C -0.008863 -0.014694 0.372681 0.366582 5 C 0.000407 -0.001678 -0.035284 -0.025942 6 C 0.000257 0.001409 -0.009737 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007528 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007528 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567288 -0.042037 0.001114 -0.002166 14 H -0.042037 0.574907 -0.005138 0.001114 15 H 0.001114 -0.005138 0.574907 -0.042037 16 H -0.002166 0.001114 -0.042037 0.567288 Mulliken atomic charges: 1 1 C -0.342705 2 C -0.015773 3 C -0.342705 4 C -0.342705 5 C -0.015773 6 C -0.342705 7 H 0.145395 8 H 0.115785 9 H 0.115785 10 H 0.147304 11 H 0.145395 12 H 0.147304 13 H 0.145395 14 H 0.147304 15 H 0.147304 16 H 0.145395 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050006 2 C 0.100012 3 C -0.050006 4 C -0.050006 5 C 0.100012 6 C -0.050006 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 585.5558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5358 YY= -42.6480 ZZ= -35.4742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3502 YY= -4.7620 ZZ= 2.4118 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1659 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5974 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1650 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9978 YYYY= -413.3592 ZZZZ= -93.7857 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8672 XXZZ= -68.7252 YYZZ= -75.5336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288301646325D+02 E-N=-1.000079764371D+03 KE= 2.325249188398D+02 Symmetry A1 KE= 7.476274704643D+01 Symmetry A2 KE= 3.991012097048D+01 Symmetry B1 KE= 4.140483500001D+01 Symmetry B2 KE= 7.644721582293D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841107 -0.002665165 -0.001915907 2 6 -0.002243691 0.009423805 0.001251613 3 6 0.001188361 -0.002665165 0.001722196 4 6 -0.000836454 0.001627681 0.002851712 5 6 0.005651982 -0.007315956 -0.003152883 6 6 -0.002865922 0.001627681 -0.000786391 7 1 -0.008124430 0.000723158 -0.004914588 8 1 -0.008295581 -0.003943572 0.004627580 9 1 -0.007428843 -0.005781159 0.004144082 10 1 0.006632741 0.003568007 -0.004897010 11 1 -0.005742076 -0.004327714 -0.006243553 12 1 0.006012744 0.004882474 -0.004551153 13 1 -0.000086318 0.000723158 0.009494845 14 1 0.007031281 0.004882474 -0.002725284 15 1 0.007651278 0.003568007 -0.003071141 16 1 0.002296036 -0.004327714 0.008165881 ------------------------------------------------------------------- Cartesian Forces: Max 0.009494845 RMS 0.004860249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012317690 RMS 0.004954471 Search for a local minimum. Step number 1 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01892 0.02157 0.02169 0.02172 0.02313 Eigenvalues --- 0.02327 0.02334 0.02350 0.02488 0.02510 Eigenvalues --- 0.02519 0.02628 0.02774 0.03244 0.04066 Eigenvalues --- 0.04146 0.13680 0.13798 0.14136 0.15456 Eigenvalues --- 0.15529 0.15812 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.18196 0.18531 0.33574 0.34177 Eigenvalues --- 0.34878 0.35555 0.36187 0.36437 0.36437 Eigenvalues --- 0.36690 0.36696 0.36737 0.46036 0.48281 Eigenvalues --- 0.48682 0.488381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.57378975D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03139084 RMS(Int)= 0.00026679 Iteration 2 RMS(Cart)= 0.00027780 RMS(Int)= 0.00007705 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61056 0.01232 0.00000 0.02526 0.02530 2.63585 R2 4.04395 -0.00167 0.00000 0.02941 0.02960 4.07355 R3 2.02945 0.00810 0.00000 0.02327 0.02324 2.05269 R4 4.56882 0.00084 0.00000 0.00133 0.00126 4.57008 R5 4.86038 0.00231 0.00000 0.05729 0.05733 4.91772 R6 2.03016 0.00857 0.00000 0.02407 0.02410 2.05426 R7 2.61056 0.01232 0.00000 0.02526 0.02530 2.63585 R8 5.25268 0.00483 0.00000 0.12839 0.12811 5.38079 R9 2.03404 0.01026 0.00000 0.02782 0.02782 2.06186 R10 4.04395 -0.00167 0.00000 0.02941 0.02960 4.07355 R11 2.02945 0.00810 0.00000 0.02327 0.02324 2.05269 R12 2.03016 0.00857 0.00000 0.02407 0.02410 2.05426 R13 4.56882 0.00084 0.00000 0.00133 0.00126 4.57008 R14 4.86038 0.00231 0.00000 0.05729 0.05733 4.91772 R15 2.61056 0.01232 0.00000 0.02526 0.02530 2.63585 R16 4.86038 0.00231 0.00000 0.05729 0.05733 4.91772 R17 4.56882 0.00084 0.00000 0.00133 0.00126 4.57008 R18 2.03016 0.00857 0.00000 0.02407 0.02410 2.05426 R19 2.02945 0.00810 0.00000 0.02327 0.02324 2.05269 R20 2.61056 0.01232 0.00000 0.02526 0.02530 2.63585 R21 2.03404 0.01026 0.00000 0.02782 0.02782 2.06186 R22 4.86038 0.00231 0.00000 0.05729 0.05733 4.91772 R23 2.03016 0.00857 0.00000 0.02407 0.02410 2.05426 R24 2.02945 0.00810 0.00000 0.02327 0.02324 2.05269 R25 4.56882 0.00084 0.00000 0.00133 0.00126 4.57008 A1 2.08814 0.00127 0.00000 0.00333 0.00334 2.09148 A2 2.07434 0.00017 0.00000 -0.00209 -0.00214 2.07220 A3 2.00171 -0.00089 0.00000 -0.00620 -0.00621 1.99550 A4 2.12391 0.00135 0.00000 0.00460 0.00438 2.12829 A5 2.04982 -0.00078 0.00000 -0.00636 -0.00639 2.04342 A6 2.04982 -0.00078 0.00000 -0.00636 -0.00639 2.04342 A7 2.08814 0.00127 0.00000 0.00333 0.00334 2.09148 A8 2.07434 0.00017 0.00000 -0.00209 -0.00214 2.07220 A9 2.00171 -0.00089 0.00000 -0.00620 -0.00621 1.99550 A10 2.07434 0.00017 0.00000 -0.00209 -0.00214 2.07220 A11 2.08814 0.00127 0.00000 0.00333 0.00334 2.09148 A12 2.00171 -0.00089 0.00000 -0.00620 -0.00621 1.99550 A13 2.12391 0.00135 0.00000 0.00460 0.00438 2.12829 A14 2.04982 -0.00078 0.00000 -0.00636 -0.00639 2.04342 A15 2.04982 -0.00078 0.00000 -0.00636 -0.00639 2.04342 A16 2.07434 0.00017 0.00000 -0.00209 -0.00214 2.07220 A17 2.08814 0.00127 0.00000 0.00333 0.00334 2.09148 A18 2.00171 -0.00089 0.00000 -0.00620 -0.00621 1.99550 D1 3.07178 -0.00099 0.00000 -0.01207 -0.01213 3.05964 D2 0.30374 -0.00019 0.00000 0.01378 0.01379 0.31753 D3 -0.60104 -0.00013 0.00000 -0.02413 -0.02422 -0.62525 D4 2.91411 0.00067 0.00000 0.00172 0.00171 2.91582 D5 -3.07178 0.00099 0.00000 0.01207 0.01213 -3.05964 D6 0.60104 0.00013 0.00000 0.02413 0.02422 0.62525 D7 -0.30374 0.00019 0.00000 -0.01378 -0.01379 -0.31753 D8 -2.91411 -0.00067 0.00000 -0.00172 -0.00171 -2.91582 D9 -0.60104 -0.00013 0.00000 -0.02413 -0.02422 -0.62525 D10 2.91411 0.00067 0.00000 0.00172 0.00171 2.91582 D11 3.07178 -0.00099 0.00000 -0.01207 -0.01213 3.05964 D12 0.30374 -0.00019 0.00000 0.01378 0.01379 0.31753 D13 0.60104 0.00013 0.00000 0.02413 0.02422 0.62525 D14 -3.07178 0.00099 0.00000 0.01207 0.01213 -3.05964 D15 -2.91411 -0.00067 0.00000 -0.00172 -0.00171 -2.91582 D16 -0.30374 0.00019 0.00000 -0.01378 -0.01379 -0.31753 Item Value Threshold Converged? Maximum Force 0.012318 0.000450 NO RMS Force 0.004954 0.000300 NO Maximum Displacement 0.095807 0.001800 NO RMS Displacement 0.031420 0.001200 NO Predicted change in Energy=-2.385526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012780 0.004966 -0.007957 2 6 0 -0.009226 0.032818 1.386595 3 6 0 1.175519 0.004966 2.122234 4 6 0 2.070126 -1.891706 1.623190 5 6 0 1.172469 -2.472515 0.727402 6 6 0 0.881827 -1.891706 -0.507001 7 1 0 -0.955445 -0.049105 -0.544960 8 1 0 -0.915948 -0.302588 1.892398 9 1 0 0.430324 -3.156846 1.141398 10 1 0 1.676837 -1.380691 -1.044161 11 1 0 0.121202 -2.331723 -1.145553 12 1 0 0.778357 0.524194 -0.542956 13 1 0 1.137230 -0.049105 3.206450 14 1 0 2.046363 0.524194 1.730121 15 1 0 2.944843 -1.380691 1.228915 16 1 0 2.213876 -2.331723 2.605857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394834 0.000000 3 C 2.439215 1.394834 0.000000 4 C 3.255226 2.843145 2.155628 0.000000 5 C 2.843145 2.847390 2.843145 1.394834 0.000000 6 C 2.155628 2.843145 3.255226 2.439215 1.394834 7 H 1.086238 2.152428 3.414360 4.153328 3.466964 8 H 2.126417 1.091091 2.126417 3.393289 3.229130 9 H 3.393289 3.229130 3.393289 2.126417 1.091091 10 H 2.418382 3.278627 3.492482 2.744189 2.141239 11 H 2.602343 3.466964 4.153328 3.414360 2.152428 12 H 1.087069 2.141239 2.744189 3.492482 3.278627 13 H 3.414360 2.152428 1.086238 2.602343 3.466964 14 H 2.744189 2.141239 1.087069 2.418382 3.278627 15 H 3.492482 3.278627 2.418382 1.087069 2.141239 16 H 4.153328 3.466964 2.602343 1.086238 2.152428 6 7 8 9 10 6 C 0.000000 7 H 2.602343 0.000000 8 H 3.393289 2.450822 0.000000 9 H 2.126417 3.797659 3.243954 0.000000 10 H 1.087069 2.991861 4.063031 3.079803 0.000000 11 H 1.086238 2.594268 3.797659 2.450822 1.826128 12 H 2.418382 1.826128 3.079803 4.063031 2.164962 13 H 4.153328 4.295621 2.450822 3.797659 4.486869 14 H 3.492482 3.809922 3.079803 4.063031 3.385524 15 H 2.744189 4.486869 4.063031 3.079803 2.602828 16 H 3.414360 5.018225 3.797659 2.450822 3.809922 11 12 13 14 15 11 H 0.000000 12 H 2.991861 0.000000 13 H 5.018225 3.809922 0.000000 14 H 4.486869 2.602828 1.826128 0.000000 15 H 3.809922 3.385524 2.991861 2.164962 0.000000 16 H 4.295621 4.486869 2.594268 2.991861 1.826128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219607 1.077814 0.174663 2 6 0 0.000000 1.423695 -0.407133 3 6 0 -1.219607 1.077814 0.174663 4 6 0 -1.219607 -1.077814 0.174663 5 6 0 0.000000 -1.423695 -0.407133 6 6 0 1.219607 -1.077814 0.174663 7 1 0 2.147811 1.297134 -0.345193 8 1 0 0.000000 1.621977 -1.480056 9 1 0 0.000000 -1.621977 -1.480056 10 1 0 1.301414 -1.082481 1.258640 11 1 0 2.147811 -1.297134 -0.345193 12 1 0 1.301414 1.082481 1.258640 13 1 0 -2.147811 1.297134 -0.345193 14 1 0 -1.301414 1.082481 1.258640 15 1 0 -1.301414 -1.082481 1.258640 16 1 0 -2.147811 -1.297134 -0.345193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510904 3.6638985 2.3178519 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3021316634 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542764351 A.U. after 11 cycles Convg = 0.6351D-08 -V/T = 2.0101 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890934 0.000772156 0.000492467 2 6 -0.000796799 0.000310142 0.000444484 3 6 0.000049009 0.000772156 -0.001016802 4 6 0.000400655 0.000026624 -0.001212963 5 6 -0.000210419 -0.000933054 0.000117379 6 6 0.001242581 0.000026624 0.000296306 7 1 -0.000751621 0.000907343 0.000101960 8 1 -0.000010628 -0.000262044 0.000005929 9 1 -0.000197201 0.000133513 0.000110006 10 1 0.000249251 -0.001226955 -0.000318414 11 1 0.000189520 -0.001087988 -0.000423043 12 1 -0.000793850 0.000984542 0.000263466 13 1 -0.000481615 0.000907343 0.000585984 14 1 -0.000641223 0.000984542 0.000537070 15 1 0.000401878 -0.001226955 -0.000044810 16 1 0.000459526 -0.001087988 0.000060981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242581 RMS 0.000658203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001128476 RMS 0.000482180 Search for a local minimum. Step number 2 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.59D-01 RLast= 2.10D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01892 0.02117 0.02174 0.02175 0.02313 Eigenvalues --- 0.02327 0.02334 0.02363 0.02461 0.02520 Eigenvalues --- 0.02530 0.02680 0.02801 0.03278 0.04093 Eigenvalues --- 0.04234 0.13345 0.13582 0.13754 0.15392 Eigenvalues --- 0.15471 0.15789 0.15852 0.16000 0.16000 Eigenvalues --- 0.16000 0.18173 0.18406 0.33687 0.34277 Eigenvalues --- 0.34590 0.35587 0.36236 0.36437 0.36690 Eigenvalues --- 0.36695 0.36737 0.37604 0.46101 0.48403 Eigenvalues --- 0.48664 0.488381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81054294D-04. Quartic linear search produced a step of 0.01344. Iteration 1 RMS(Cart)= 0.01516642 RMS(Int)= 0.00014170 Iteration 2 RMS(Cart)= 0.00013863 RMS(Int)= 0.00005737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 -0.00011 0.00034 0.00143 0.00178 2.63764 R2 4.07355 0.00018 0.00040 0.01019 0.01062 4.08417 R3 2.05269 0.00022 0.00031 0.00231 0.00261 2.05531 R4 4.57008 0.00113 0.00002 0.04557 0.04557 4.61565 R5 4.91772 0.00057 0.00077 0.02738 0.02817 4.94588 R6 2.05426 -0.00075 0.00032 -0.00041 -0.00008 2.05418 R7 2.63585 -0.00011 0.00034 0.00143 0.00178 2.63764 R8 5.38079 -0.00035 0.00172 -0.00913 -0.00748 5.37331 R9 2.06186 0.00009 0.00037 0.00206 0.00243 2.06430 R10 4.07355 0.00018 0.00040 0.01019 0.01062 4.08417 R11 2.05269 0.00022 0.00031 0.00231 0.00261 2.05531 R12 2.05426 -0.00075 0.00032 -0.00041 -0.00008 2.05418 R13 4.57008 0.00113 0.00002 0.04557 0.04557 4.61565 R14 4.91772 0.00057 0.00077 0.02738 0.02817 4.94588 R15 2.63585 -0.00011 0.00034 0.00143 0.00178 2.63764 R16 4.91772 0.00057 0.00077 0.02738 0.02817 4.94588 R17 4.57008 0.00113 0.00002 0.04557 0.04557 4.61565 R18 2.05426 -0.00075 0.00032 -0.00041 -0.00008 2.05418 R19 2.05269 0.00022 0.00031 0.00231 0.00261 2.05531 R20 2.63585 -0.00011 0.00034 0.00143 0.00178 2.63764 R21 2.06186 0.00009 0.00037 0.00206 0.00243 2.06430 R22 4.91772 0.00057 0.00077 0.02738 0.02817 4.94588 R23 2.05426 -0.00075 0.00032 -0.00041 -0.00008 2.05418 R24 2.05269 0.00022 0.00031 0.00231 0.00261 2.05531 R25 4.57008 0.00113 0.00002 0.04557 0.04557 4.61565 A1 2.09148 -0.00055 0.00004 -0.00677 -0.00683 2.08465 A2 2.07220 0.00019 -0.00003 -0.00218 -0.00233 2.06987 A3 1.99550 0.00000 -0.00008 -0.00391 -0.00412 1.99138 A4 2.12829 -0.00060 0.00006 -0.00238 -0.00236 2.12593 A5 2.04342 0.00027 -0.00009 0.00058 0.00051 2.04393 A6 2.04342 0.00027 -0.00009 0.00058 0.00051 2.04393 A7 2.09148 -0.00055 0.00004 -0.00677 -0.00683 2.08465 A8 2.07220 0.00019 -0.00003 -0.00218 -0.00233 2.06987 A9 1.99550 0.00000 -0.00008 -0.00391 -0.00412 1.99138 A10 2.07220 0.00019 -0.00003 -0.00218 -0.00233 2.06987 A11 2.09148 -0.00055 0.00004 -0.00677 -0.00683 2.08465 A12 1.99550 0.00000 -0.00008 -0.00391 -0.00412 1.99138 A13 2.12829 -0.00060 0.00006 -0.00238 -0.00236 2.12593 A14 2.04342 0.00027 -0.00009 0.00058 0.00051 2.04393 A15 2.04342 0.00027 -0.00009 0.00058 0.00051 2.04393 A16 2.07220 0.00019 -0.00003 -0.00218 -0.00233 2.06987 A17 2.09148 -0.00055 0.00004 -0.00677 -0.00683 2.08465 A18 1.99550 0.00000 -0.00008 -0.00391 -0.00412 1.99138 D1 3.05964 0.00042 -0.00016 0.01627 0.01605 3.07569 D2 0.31753 0.00050 0.00019 0.01951 0.01967 0.33719 D3 -0.62525 -0.00030 -0.00033 -0.01081 -0.01113 -0.63638 D4 2.91582 -0.00022 0.00002 -0.00757 -0.00751 2.90831 D5 -3.05964 -0.00042 0.00016 -0.01627 -0.01605 -3.07569 D6 0.62525 0.00030 0.00033 0.01081 0.01113 0.63638 D7 -0.31753 -0.00050 -0.00019 -0.01951 -0.01967 -0.33719 D8 -2.91582 0.00022 -0.00002 0.00757 0.00751 -2.90831 D9 -0.62525 -0.00030 -0.00033 -0.01081 -0.01113 -0.63638 D10 2.91582 -0.00022 0.00002 -0.00757 -0.00751 2.90831 D11 3.05964 0.00042 -0.00016 0.01627 0.01605 3.07569 D12 0.31753 0.00050 0.00019 0.01951 0.01967 0.33719 D13 0.62525 0.00030 0.00033 0.01081 0.01113 0.63638 D14 -3.05964 -0.00042 0.00016 -0.01627 -0.01605 -3.07569 D15 -2.91582 0.00022 -0.00002 0.00757 0.00751 -2.90831 D16 -0.31753 -0.00050 -0.00019 -0.01951 -0.01967 -0.33719 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.041936 0.001800 NO RMS Displacement 0.015212 0.001200 NO Predicted change in Energy=-1.925767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012438 0.008378 -0.008174 2 6 0 -0.010742 0.029631 1.387441 3 6 0 1.175883 0.008378 2.122058 4 6 0 2.072823 -1.893240 1.621712 5 6 0 1.169310 -2.472218 0.729164 6 6 0 0.884501 -1.893240 -0.508519 7 1 0 -0.959544 -0.036244 -0.541014 8 1 0 -0.914674 -0.319559 1.891687 9 1 0 0.418630 -3.146320 1.147921 10 1 0 1.688430 -1.401301 -1.050111 11 1 0 0.128665 -2.343376 -1.148057 12 1 0 0.769761 0.546385 -0.537644 13 1 0 1.131719 -0.036244 3.207865 14 1 0 2.037327 0.546385 1.734643 15 1 0 2.955996 -1.401301 1.222176 16 1 0 2.219928 -2.343376 2.600822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395777 0.000000 3 C 2.439261 1.395777 0.000000 4 C 3.258986 2.844917 2.161249 0.000000 5 C 2.844917 2.843431 2.844917 1.395777 0.000000 6 C 2.161249 2.844917 3.258986 2.439261 1.395777 7 H 1.087621 2.150233 3.413794 4.161858 3.475535 8 H 2.128624 1.092378 2.128624 3.387402 3.213781 9 H 3.387402 3.213781 3.387402 2.128624 1.092378 10 H 2.442495 3.297940 3.508925 2.743793 2.140600 11 H 2.617249 3.475535 4.161858 3.413794 2.150233 12 H 1.087026 2.140600 2.743793 3.508925 3.297940 13 H 3.413794 2.150233 1.087621 2.617249 3.475535 14 H 2.743793 2.140600 1.087026 2.442495 3.297940 15 H 3.508925 3.297940 2.442495 1.087026 2.140600 16 H 4.161858 3.475535 2.617249 1.087621 2.150233 6 7 8 9 10 6 C 0.000000 7 H 2.617249 0.000000 8 H 3.387402 2.449554 0.000000 9 H 2.128624 3.797951 3.212703 0.000000 10 H 1.087026 3.022305 4.074370 3.080394 0.000000 11 H 1.087621 2.622128 3.797951 2.449554 1.824819 12 H 2.442495 1.824819 3.080394 4.074370 2.213608 13 H 4.161858 4.292723 2.449554 3.797951 4.505959 14 H 3.508925 3.807795 3.080394 4.074370 3.416148 15 H 2.743793 4.505959 4.074370 3.080394 2.601924 16 H 3.413794 5.030212 3.797951 2.449554 3.807795 11 12 13 14 15 11 H 0.000000 12 H 3.022305 0.000000 13 H 5.030212 3.807795 0.000000 14 H 4.505959 2.601924 1.824819 0.000000 15 H 3.807795 3.416148 3.022305 2.213608 0.000000 16 H 4.292723 4.505959 2.622128 3.022305 1.824819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219630 1.080624 0.176442 2 6 0 0.000000 1.421715 -0.410373 3 6 0 -1.219630 1.080624 0.176442 4 6 0 -1.219630 -1.080624 0.176442 5 6 0 0.000000 -1.421715 -0.410373 6 6 0 1.219630 -1.080624 0.176442 7 1 0 2.146362 1.311064 -0.344121 8 1 0 0.000000 1.606352 -1.487035 9 1 0 0.000000 -1.606352 -1.487035 10 1 0 1.300962 -1.106804 1.260105 11 1 0 2.146362 -1.311064 -0.344121 12 1 0 1.300962 1.106804 1.260105 13 1 0 -2.146362 1.311064 -0.344121 14 1 0 -1.300962 1.106804 1.260105 15 1 0 -1.300962 -1.106804 1.260105 16 1 0 -2.146362 -1.311064 -0.344121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463855 3.6490126 2.3137310 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0352828955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.542953458 A.U. after 10 cycles Convg = 0.6129D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000910447 0.001266928 0.000949554 2 6 -0.000116858 -0.000082592 0.000065188 3 6 -0.001286263 0.001266928 0.000275852 4 6 0.000135067 -0.001746460 -0.000517019 5 6 -0.000124396 -0.000066611 0.000069393 6 6 0.000510883 -0.001746460 0.000156684 7 1 0.000143594 0.000062894 0.000121595 8 1 0.000669311 0.000205407 -0.000373366 9 1 0.000517022 0.000528278 -0.000288414 10 1 0.000014510 0.000196105 -0.000010762 11 1 0.000163428 0.000020844 0.000110531 12 1 0.000150661 -0.000092551 -0.000086712 13 1 -0.000028028 0.000062894 -0.000186062 14 1 0.000152931 -0.000092551 -0.000082643 15 1 0.000016780 0.000196105 -0.000006693 16 1 -0.000008194 0.000020844 -0.000197126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746460 RMS 0.000558343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000791856 RMS 0.000310500 Search for a local minimum. Step number 3 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.82D-01 RLast= 1.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01603 0.01892 0.02177 0.02177 0.02313 Eigenvalues --- 0.02326 0.02327 0.02334 0.02495 0.02538 Eigenvalues --- 0.02543 0.02756 0.02845 0.03382 0.04157 Eigenvalues --- 0.05105 0.13405 0.13549 0.13813 0.15378 Eigenvalues --- 0.15461 0.15783 0.15842 0.16000 0.16000 Eigenvalues --- 0.16000 0.18224 0.18681 0.33587 0.34209 Eigenvalues --- 0.35066 0.35543 0.36437 0.36690 0.36695 Eigenvalues --- 0.36737 0.37232 0.37709 0.46144 0.48671 Eigenvalues --- 0.48838 0.504421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71435567D-05. Quartic linear search produced a step of -0.00399. Iteration 1 RMS(Cart)= 0.00423356 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63764 -0.00070 -0.00001 -0.00099 -0.00100 2.63664 R2 4.08417 0.00064 -0.00004 0.01528 0.01524 4.09941 R3 2.05531 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R4 4.61565 0.00004 -0.00018 0.00637 0.00619 4.62183 R5 4.94588 0.00028 -0.00011 0.01547 0.01535 4.96124 R6 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R7 2.63764 -0.00070 -0.00001 -0.00099 -0.00100 2.63664 R8 5.37331 0.00050 0.00003 0.01821 0.01823 5.39154 R9 2.06430 -0.00079 -0.00001 -0.00162 -0.00163 2.06266 R10 4.08417 0.00064 -0.00004 0.01528 0.01524 4.09941 R11 2.05531 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R12 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R13 4.61565 0.00004 -0.00018 0.00637 0.00619 4.62183 R14 4.94588 0.00028 -0.00011 0.01547 0.01535 4.96124 R15 2.63764 -0.00070 -0.00001 -0.00099 -0.00100 2.63664 R16 4.94588 0.00028 -0.00011 0.01547 0.01535 4.96124 R17 4.61565 0.00004 -0.00018 0.00637 0.00619 4.62183 R18 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R19 2.05531 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R20 2.63764 -0.00070 -0.00001 -0.00099 -0.00100 2.63664 R21 2.06430 -0.00079 -0.00001 -0.00162 -0.00163 2.06266 R22 4.94588 0.00028 -0.00011 0.01547 0.01535 4.96124 R23 2.05418 0.00009 0.00000 0.00044 0.00044 2.05462 R24 2.05531 -0.00035 -0.00001 -0.00029 -0.00030 2.05500 R25 4.61565 0.00004 -0.00018 0.00637 0.00619 4.62183 A1 2.08465 0.00010 0.00003 0.00014 0.00017 2.08482 A2 2.06987 0.00009 0.00001 0.00089 0.00089 2.07076 A3 1.99138 -0.00002 0.00002 0.00021 0.00022 1.99160 A4 2.12593 0.00011 0.00001 0.00024 0.00025 2.12618 A5 2.04393 -0.00005 0.00000 -0.00019 -0.00019 2.04374 A6 2.04393 -0.00005 0.00000 -0.00019 -0.00019 2.04374 A7 2.08465 0.00010 0.00003 0.00014 0.00017 2.08482 A8 2.06987 0.00009 0.00001 0.00089 0.00089 2.07076 A9 1.99138 -0.00002 0.00002 0.00021 0.00022 1.99160 A10 2.06987 0.00009 0.00001 0.00089 0.00089 2.07076 A11 2.08465 0.00010 0.00003 0.00014 0.00017 2.08482 A12 1.99138 -0.00002 0.00002 0.00021 0.00022 1.99160 A13 2.12593 0.00011 0.00001 0.00024 0.00025 2.12618 A14 2.04393 -0.00005 0.00000 -0.00019 -0.00019 2.04374 A15 2.04393 -0.00005 0.00000 -0.00019 -0.00019 2.04374 A16 2.06987 0.00009 0.00001 0.00089 0.00089 2.07076 A17 2.08465 0.00010 0.00003 0.00014 0.00017 2.08482 A18 1.99138 -0.00002 0.00002 0.00021 0.00022 1.99160 D1 3.07569 -0.00014 -0.00006 0.00025 0.00018 3.07588 D2 0.33719 -0.00014 -0.00008 0.00065 0.00057 0.33777 D3 -0.63638 0.00018 0.00004 0.00265 0.00270 -0.63368 D4 2.90831 0.00018 0.00003 0.00305 0.00308 2.91139 D5 -3.07569 0.00014 0.00006 -0.00025 -0.00018 -3.07588 D6 0.63638 -0.00018 -0.00004 -0.00265 -0.00270 0.63368 D7 -0.33719 0.00014 0.00008 -0.00065 -0.00057 -0.33777 D8 -2.90831 -0.00018 -0.00003 -0.00305 -0.00308 -2.91139 D9 -0.63638 0.00018 0.00004 0.00265 0.00270 -0.63368 D10 2.90831 0.00018 0.00003 0.00305 0.00308 2.91139 D11 3.07569 -0.00014 -0.00006 0.00025 0.00018 3.07588 D12 0.33719 -0.00014 -0.00008 0.00065 0.00057 0.33777 D13 0.63638 -0.00018 -0.00004 -0.00265 -0.00270 0.63368 D14 -3.07569 0.00014 0.00006 -0.00025 -0.00018 -3.07588 D15 -2.90831 -0.00018 -0.00003 -0.00305 -0.00308 -2.91139 D16 -0.33719 0.00014 0.00008 -0.00065 -0.00057 -0.33777 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.011444 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-2.863636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014386 0.011643 -0.006655 2 6 0 -0.012483 0.034037 1.388412 3 6 0 1.173568 0.011643 2.122918 4 6 0 2.073855 -1.897071 1.620705 5 6 0 1.171573 -2.476302 0.727902 6 6 0 0.885901 -1.897071 -0.508868 7 1 0 -0.961401 -0.031828 -0.539425 8 1 0 -0.916103 -0.313503 1.892484 9 1 0 0.422269 -3.151009 1.145891 10 1 0 1.688014 -1.400957 -1.049812 11 1 0 0.130978 -2.347801 -1.148794 12 1 0 0.769798 0.545771 -0.537597 13 1 0 1.129391 -0.031828 3.208610 14 1 0 2.037306 0.545771 1.734588 15 1 0 2.955523 -1.400957 1.222373 16 1 0 2.221770 -2.347801 2.599241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395248 0.000000 3 C 2.438507 1.395248 0.000000 4 C 3.263777 2.852358 2.169314 0.000000 5 C 2.852358 2.853080 2.852358 1.395248 0.000000 6 C 2.169314 2.852358 3.263777 2.438507 1.395248 7 H 1.087460 2.149729 3.412924 4.166301 3.482979 8 H 2.127333 1.091514 2.127333 3.394319 3.223716 9 H 3.394319 3.223716 3.394319 2.127333 1.091514 10 H 2.445768 3.300884 3.510884 2.743476 2.140875 11 H 2.625374 3.482979 4.166301 3.412924 2.149729 12 H 1.087261 2.140875 2.743476 3.510884 3.300884 13 H 3.412924 2.149729 1.087460 2.625374 3.482979 14 H 2.743476 2.140875 1.087261 2.445768 3.300884 15 H 3.510884 3.300884 2.445768 1.087261 2.140875 16 H 4.166301 3.482979 2.625374 1.087460 2.149729 6 7 8 9 10 6 C 0.000000 7 H 2.625374 0.000000 8 H 3.394319 2.448586 0.000000 9 H 2.127333 3.805801 3.224916 0.000000 10 H 1.087261 3.025626 4.076898 3.079920 0.000000 11 H 1.087460 2.632177 3.805801 2.448586 1.825013 12 H 2.445768 1.825013 3.079920 4.076898 2.212518 13 H 4.166301 4.291757 2.448586 3.805801 4.507853 14 H 3.510884 3.807492 3.079920 4.076898 3.415354 15 H 2.743476 4.507853 4.076898 3.079920 2.601808 16 H 3.412924 5.034633 3.805801 2.448586 3.807492 11 12 13 14 15 11 H 0.000000 12 H 3.025626 0.000000 13 H 5.034633 3.807492 0.000000 14 H 4.507853 2.601808 1.825013 0.000000 15 H 3.807492 3.415354 3.025626 2.212518 0.000000 16 H 4.291757 4.507853 2.632177 3.025626 1.825013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219254 1.084657 0.176031 2 6 0 0.000000 1.426540 -0.409848 3 6 0 -1.219254 1.084657 0.176031 4 6 0 -1.219254 -1.084657 0.176031 5 6 0 0.000000 -1.426540 -0.409848 6 6 0 1.219254 -1.084657 0.176031 7 1 0 2.145878 1.316088 -0.343946 8 1 0 0.000000 1.612458 -1.485412 9 1 0 0.000000 -1.612458 -1.485412 10 1 0 1.300904 -1.106259 1.260006 11 1 0 2.145878 -1.316088 -0.343946 12 1 0 1.300904 1.106259 1.260006 13 1 0 -2.145878 1.316088 -0.343946 14 1 0 -1.300904 1.106259 1.260006 15 1 0 -1.300904 -1.106259 1.260006 16 1 0 -2.145878 -1.316088 -0.343946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495819 3.6278385 2.3054580 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8388410550 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.542996449 A.U. after 8 cycles Convg = 0.2307D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000659103 0.001321539 0.000363237 2 6 0.000382710 -0.000913053 -0.000213490 3 6 -0.000655329 0.001321539 0.000370001 4 6 0.000606640 -0.001353984 -0.000333971 5 6 -0.000456955 0.000867137 0.000254906 6 6 0.000602866 -0.001353984 -0.000340736 7 1 0.000082950 -0.000039117 0.000023446 8 1 0.000151459 0.000152874 -0.000084489 9 1 0.000194697 0.000061205 -0.000108609 10 1 -0.000103192 0.000067616 0.000098612 11 1 0.000030314 0.000072477 0.000052808 12 1 0.000000684 -0.000152612 0.000040666 13 1 0.000023627 -0.000039117 -0.000082899 14 1 -0.000034243 -0.000152612 -0.000021946 15 1 -0.000138119 0.000067616 0.000036000 16 1 -0.000029009 0.000072477 -0.000053536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001353984 RMS 0.000490434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000466340 RMS 0.000177272 Search for a local minimum. Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.50D+00 RLast= 4.45D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00656 0.01892 0.02177 0.02177 0.02313 Eigenvalues --- 0.02327 0.02334 0.02338 0.02495 0.02536 Eigenvalues --- 0.02542 0.02841 0.03372 0.03920 0.04150 Eigenvalues --- 0.04484 0.13394 0.13548 0.13809 0.15378 Eigenvalues --- 0.15460 0.15768 0.15783 0.16000 0.16000 Eigenvalues --- 0.16000 0.18232 0.18876 0.33614 0.34219 Eigenvalues --- 0.34722 0.35557 0.36437 0.36690 0.36695 Eigenvalues --- 0.36737 0.36867 0.38368 0.46155 0.48670 Eigenvalues --- 0.48838 0.495781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.52752177D-05. Quartic linear search produced a step of 1.05588. Iteration 1 RMS(Cart)= 0.00780781 RMS(Int)= 0.00003016 Iteration 2 RMS(Cart)= 0.00003514 RMS(Int)= 0.00001769 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 -0.00022 -0.00106 -0.00019 -0.00125 2.63539 R2 4.09941 0.00047 0.01609 0.02551 0.04159 4.14100 R3 2.05500 -0.00017 -0.00032 0.00029 -0.00003 2.05497 R4 4.62183 0.00011 0.00653 0.01911 0.02564 4.64748 R5 4.96124 0.00015 0.01621 0.02042 0.03664 4.99788 R6 2.05462 -0.00015 0.00047 -0.00012 0.00035 2.05497 R7 2.63664 -0.00022 -0.00106 -0.00019 -0.00125 2.63539 R8 5.39154 -0.00016 0.01925 -0.00638 0.01287 5.40441 R9 2.06266 -0.00021 -0.00172 -0.00043 -0.00215 2.06051 R10 4.09941 0.00047 0.01609 0.02551 0.04159 4.14100 R11 2.05500 -0.00017 -0.00032 0.00029 -0.00003 2.05497 R12 2.05462 -0.00015 0.00047 -0.00012 0.00035 2.05497 R13 4.62183 0.00011 0.00653 0.01911 0.02564 4.64748 R14 4.96124 0.00015 0.01621 0.02042 0.03664 4.99788 R15 2.63664 -0.00022 -0.00106 -0.00019 -0.00125 2.63539 R16 4.96124 0.00015 0.01621 0.02042 0.03664 4.99788 R17 4.62183 0.00011 0.00653 0.01911 0.02564 4.64748 R18 2.05462 -0.00015 0.00047 -0.00012 0.00035 2.05497 R19 2.05500 -0.00017 -0.00032 0.00029 -0.00003 2.05497 R20 2.63664 -0.00022 -0.00106 -0.00019 -0.00125 2.63539 R21 2.06266 -0.00021 -0.00172 -0.00043 -0.00215 2.06051 R22 4.96124 0.00015 0.01621 0.02042 0.03664 4.99788 R23 2.05462 -0.00015 0.00047 -0.00012 0.00035 2.05497 R24 2.05500 -0.00017 -0.00032 0.00029 -0.00003 2.05497 R25 4.62183 0.00011 0.00653 0.01911 0.02564 4.64748 A1 2.08482 0.00013 0.00018 0.00186 0.00201 2.08683 A2 2.07076 0.00006 0.00094 0.00244 0.00336 2.07412 A3 1.99160 -0.00001 0.00024 0.00133 0.00153 1.99313 A4 2.12618 0.00021 0.00027 0.00293 0.00317 2.12934 A5 2.04374 -0.00007 -0.00020 0.00076 0.00054 2.04428 A6 2.04374 -0.00007 -0.00020 0.00076 0.00054 2.04428 A7 2.08482 0.00013 0.00018 0.00186 0.00201 2.08683 A8 2.07076 0.00006 0.00094 0.00244 0.00336 2.07412 A9 1.99160 -0.00001 0.00024 0.00133 0.00153 1.99313 A10 2.07076 0.00006 0.00094 0.00244 0.00336 2.07412 A11 2.08482 0.00013 0.00018 0.00186 0.00201 2.08683 A12 1.99160 -0.00001 0.00024 0.00133 0.00153 1.99313 A13 2.12618 0.00021 0.00027 0.00293 0.00317 2.12934 A14 2.04374 -0.00007 -0.00020 0.00076 0.00054 2.04428 A15 2.04374 -0.00007 -0.00020 0.00076 0.00054 2.04428 A16 2.07076 0.00006 0.00094 0.00244 0.00336 2.07412 A17 2.08482 0.00013 0.00018 0.00186 0.00201 2.08683 A18 1.99160 -0.00001 0.00024 0.00133 0.00153 1.99313 D1 3.07588 -0.00006 0.00019 0.00572 0.00590 3.08178 D2 0.33777 -0.00022 0.00060 -0.00676 -0.00617 0.33160 D3 -0.63368 0.00028 0.00285 0.01686 0.01972 -0.61396 D4 2.91139 0.00012 0.00326 0.00439 0.00765 2.91904 D5 -3.07588 0.00006 -0.00019 -0.00572 -0.00590 -3.08178 D6 0.63368 -0.00028 -0.00285 -0.01686 -0.01972 0.61396 D7 -0.33777 0.00022 -0.00060 0.00676 0.00617 -0.33160 D8 -2.91139 -0.00012 -0.00326 -0.00439 -0.00765 -2.91904 D9 -0.63368 0.00028 0.00285 0.01686 0.01972 -0.61396 D10 2.91139 0.00012 0.00326 0.00439 0.00765 2.91904 D11 3.07588 -0.00006 0.00019 0.00572 0.00590 3.08178 D12 0.33777 -0.00022 0.00060 -0.00676 -0.00617 0.33160 D13 0.63368 -0.00028 -0.00285 -0.01686 -0.01972 0.61396 D14 -3.07588 0.00006 -0.00019 -0.00572 -0.00590 -3.08178 D15 -2.91139 -0.00012 -0.00326 -0.00439 -0.00765 -2.91904 D16 -0.33777 0.00022 -0.00060 0.00676 0.00617 -0.33160 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.018428 0.001800 NO RMS Displacement 0.007809 0.001200 NO Predicted change in Energy=-5.178394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019083 0.021395 -0.004602 2 6 0 -0.015153 0.036255 1.389901 3 6 0 1.169353 0.021395 2.125836 4 6 0 2.078775 -1.906685 1.618527 5 6 0 1.171729 -2.480075 0.727815 6 6 0 0.890338 -1.906685 -0.511911 7 1 0 -0.965650 -0.022703 -0.538078 8 1 0 -0.917713 -0.311324 1.893382 9 1 0 0.422977 -3.153745 1.145496 10 1 0 1.689964 -1.404238 -1.051058 11 1 0 0.135116 -2.356456 -1.152126 12 1 0 0.768440 0.549502 -0.536998 13 1 0 1.126013 -0.022703 3.211519 14 1 0 2.036083 0.549502 1.735429 15 1 0 2.957607 -1.404238 1.221369 16 1 0 2.226779 -2.356456 2.597471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394588 0.000000 3 C 2.439498 1.394588 0.000000 4 C 3.279185 2.865627 2.191325 0.000000 5 C 2.865627 2.859888 2.865627 1.394588 0.000000 6 C 2.191325 2.865627 3.279185 2.439498 1.394588 7 H 1.087442 2.150355 3.414180 4.179577 3.494217 8 H 2.126166 1.090375 2.126166 3.405827 3.229209 9 H 3.405827 3.229209 3.405827 2.126166 1.090375 10 H 2.459338 3.307677 3.520813 2.744142 2.142517 11 H 2.644762 3.494217 4.179577 3.414180 2.150355 12 H 1.087444 2.142517 2.744142 3.520813 3.307677 13 H 3.414180 2.150355 1.087442 2.644762 3.494217 14 H 2.744142 2.142517 1.087444 2.459338 3.307677 15 H 3.520813 3.307677 2.459338 1.087444 2.142517 16 H 4.179577 3.494217 2.644762 1.087442 2.150355 6 7 8 9 10 6 C 0.000000 7 H 2.644762 0.000000 8 H 3.405827 2.449000 0.000000 9 H 2.126166 3.816561 3.230502 0.000000 10 H 1.087444 3.037116 4.082177 3.080727 0.000000 11 H 1.087442 2.652385 3.816561 2.449000 1.826057 12 H 2.459338 1.826057 3.080727 4.082177 2.220487 13 H 4.179577 4.293546 2.449000 3.816561 4.516220 14 H 3.520813 3.808760 3.080727 4.082177 3.420732 15 H 2.744142 4.516220 4.082177 3.080727 2.602085 16 H 3.414180 5.046750 3.816561 2.449000 3.808760 11 12 13 14 15 11 H 0.000000 12 H 3.037116 0.000000 13 H 5.046750 3.808760 0.000000 14 H 4.516220 2.602085 1.826057 0.000000 15 H 3.808760 3.420732 3.037116 2.220487 0.000000 16 H 4.293546 4.516220 2.652385 3.037116 1.826057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219749 1.095662 0.176469 2 6 0 0.000000 1.429944 -0.411192 3 6 0 -1.219749 1.095662 0.176469 4 6 0 -1.219749 -1.095662 0.176469 5 6 0 0.000000 -1.429944 -0.411192 6 6 0 1.219749 -1.095662 0.176469 7 1 0 2.146773 1.326193 -0.343158 8 1 0 0.000000 1.615251 -1.485705 9 1 0 0.000000 -1.615251 -1.485705 10 1 0 1.301042 -1.110244 1.260772 11 1 0 2.146773 -1.326193 -0.343158 12 1 0 1.301042 1.110244 1.260772 13 1 0 -2.146773 1.326193 -0.343158 14 1 0 -1.301042 1.110244 1.260772 15 1 0 -1.301042 -1.110244 1.260772 16 1 0 -2.146773 -1.326193 -0.343158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450401 3.5869576 2.2885302 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3535465254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543065682 A.U. after 8 cycles Convg = 0.4167D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359421 0.000819432 0.000130036 2 6 0.001297652 -0.000735613 -0.000723878 3 6 -0.000299465 0.000819432 0.000237515 4 6 0.000447770 -0.000764793 -0.000179320 5 6 0.000174332 0.001645957 -0.000097249 6 6 0.000387814 -0.000764793 -0.000286799 7 1 0.000154124 -0.000188917 0.000068840 8 1 -0.000455730 0.000010353 0.000254223 9 1 -0.000242335 -0.000442070 0.000135183 10 1 -0.000198061 -0.000066297 0.000290998 11 1 -0.000023707 0.000188104 0.000168040 12 1 -0.000122336 -0.000226843 0.000248756 13 1 0.000022392 -0.000188917 -0.000167307 14 1 -0.000275933 -0.000226843 -0.000026587 15 1 -0.000351658 -0.000066297 0.000015655 16 1 -0.000155438 0.000188104 -0.000068107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645957 RMS 0.000458328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000491318 RMS 0.000206103 Search for a local minimum. Step number 5 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.34D+00 RLast= 1.18D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00471 0.01892 0.02175 0.02175 0.02313 Eigenvalues --- 0.02321 0.02327 0.02334 0.02493 0.02527 Eigenvalues --- 0.02527 0.02811 0.03317 0.03679 0.04115 Eigenvalues --- 0.04364 0.13469 0.13641 0.13898 0.15415 Eigenvalues --- 0.15490 0.15794 0.15941 0.16000 0.16000 Eigenvalues --- 0.16000 0.18258 0.19062 0.33656 0.34214 Eigenvalues --- 0.34793 0.35586 0.36437 0.36690 0.36695 Eigenvalues --- 0.36737 0.37274 0.40750 0.46153 0.48676 Eigenvalues --- 0.48838 0.519111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.15451337D-05. Quartic linear search produced a step of 0.50306. Iteration 1 RMS(Cart)= 0.00406630 RMS(Int)= 0.00002697 Iteration 2 RMS(Cart)= 0.00001965 RMS(Int)= 0.00002253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63539 -0.00039 -0.00063 -0.00151 -0.00214 2.63325 R2 4.14100 0.00024 0.02092 0.00511 0.02602 4.16702 R3 2.05497 -0.00015 -0.00002 -0.00062 -0.00064 2.05433 R4 4.64748 0.00003 0.01290 0.00269 0.01559 4.66307 R5 4.99788 -0.00002 0.01843 -0.00001 0.01842 5.01630 R6 2.05497 -0.00033 0.00017 -0.00104 -0.00086 2.05411 R7 2.63539 -0.00039 -0.00063 -0.00151 -0.00214 2.63325 R8 5.40441 -0.00041 0.00647 -0.00573 0.00075 5.40516 R9 2.06051 0.00049 -0.00108 0.00117 0.00008 2.06059 R10 4.14100 0.00024 0.02092 0.00511 0.02602 4.16702 R11 2.05497 -0.00015 -0.00002 -0.00062 -0.00064 2.05433 R12 2.05497 -0.00033 0.00017 -0.00104 -0.00086 2.05411 R13 4.64748 0.00003 0.01290 0.00269 0.01559 4.66307 R14 4.99788 -0.00002 0.01843 -0.00001 0.01842 5.01630 R15 2.63539 -0.00039 -0.00063 -0.00151 -0.00214 2.63325 R16 4.99788 -0.00002 0.01843 -0.00001 0.01842 5.01630 R17 4.64748 0.00003 0.01290 0.00269 0.01559 4.66307 R18 2.05497 -0.00033 0.00017 -0.00104 -0.00086 2.05411 R19 2.05497 -0.00015 -0.00002 -0.00062 -0.00064 2.05433 R20 2.63539 -0.00039 -0.00063 -0.00151 -0.00214 2.63325 R21 2.06051 0.00049 -0.00108 0.00117 0.00008 2.06059 R22 4.99788 -0.00002 0.01843 -0.00001 0.01842 5.01630 R23 2.05497 -0.00033 0.00017 -0.00104 -0.00086 2.05411 R24 2.05497 -0.00015 -0.00002 -0.00062 -0.00064 2.05433 R25 4.64748 0.00003 0.01290 0.00269 0.01559 4.66307 A1 2.08683 0.00011 0.00101 0.00109 0.00206 2.08889 A2 2.07412 -0.00011 0.00169 0.00001 0.00166 2.07578 A3 1.99313 0.00011 0.00077 0.00180 0.00252 1.99565 A4 2.12934 0.00022 0.00159 0.00147 0.00303 2.13238 A5 2.04428 -0.00008 0.00027 0.00016 0.00040 2.04469 A6 2.04428 -0.00008 0.00027 0.00016 0.00040 2.04469 A7 2.08683 0.00011 0.00101 0.00109 0.00206 2.08889 A8 2.07412 -0.00011 0.00169 0.00001 0.00166 2.07578 A9 1.99313 0.00011 0.00077 0.00180 0.00252 1.99565 A10 2.07412 -0.00011 0.00169 0.00001 0.00166 2.07578 A11 2.08683 0.00011 0.00101 0.00109 0.00206 2.08889 A12 1.99313 0.00011 0.00077 0.00180 0.00252 1.99565 A13 2.12934 0.00022 0.00159 0.00147 0.00303 2.13238 A14 2.04428 -0.00008 0.00027 0.00016 0.00040 2.04469 A15 2.04428 -0.00008 0.00027 0.00016 0.00040 2.04469 A16 2.07412 -0.00011 0.00169 0.00001 0.00166 2.07578 A17 2.08683 0.00011 0.00101 0.00109 0.00206 2.08889 A18 1.99313 0.00011 0.00077 0.00180 0.00252 1.99565 D1 3.08178 -0.00006 0.00297 -0.00078 0.00218 3.08396 D2 0.33160 -0.00021 -0.00310 -0.00595 -0.00907 0.32253 D3 -0.61396 0.00018 0.00992 0.00546 0.01540 -0.59856 D4 2.91904 0.00003 0.00385 0.00029 0.00414 2.92319 D5 -3.08178 0.00006 -0.00297 0.00078 -0.00218 -3.08396 D6 0.61396 -0.00018 -0.00992 -0.00546 -0.01540 0.59856 D7 -0.33160 0.00021 0.00310 0.00595 0.00907 -0.32253 D8 -2.91904 -0.00003 -0.00385 -0.00029 -0.00414 -2.92319 D9 -0.61396 0.00018 0.00992 0.00546 0.01540 -0.59856 D10 2.91904 0.00003 0.00385 0.00029 0.00414 2.92319 D11 3.08178 -0.00006 0.00297 -0.00078 0.00218 3.08396 D12 0.33160 -0.00021 -0.00310 -0.00595 -0.00907 0.32253 D13 0.61396 -0.00018 -0.00992 -0.00546 -0.01540 0.59856 D14 -3.08178 0.00006 -0.00297 0.00078 -0.00218 -3.08396 D15 -2.91904 -0.00003 -0.00385 -0.00029 -0.00414 -2.92319 D16 -0.33160 0.00021 0.00310 0.00595 0.00907 -0.32253 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.011876 0.001800 NO RMS Displacement 0.004067 0.001200 NO Predicted change in Energy=-1.913788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021589 0.027680 -0.003242 2 6 0 -0.015644 0.036177 1.390175 3 6 0 1.166880 0.027680 2.127254 4 6 0 2.082015 -1.912515 1.616758 5 6 0 1.171402 -2.480503 0.727997 6 6 0 0.893546 -1.912515 -0.513738 7 1 0 -0.967289 -0.019589 -0.537297 8 1 0 -0.918409 -0.310842 1.893771 9 1 0 0.422948 -3.154676 1.145513 10 1 0 1.691548 -1.406381 -1.050917 11 1 0 0.136465 -2.359679 -1.153012 12 1 0 0.767940 0.551776 -0.535695 13 1 0 1.124487 -0.019589 3.212503 14 1 0 2.034712 0.551776 1.735169 15 1 0 2.958320 -1.406381 1.219947 16 1 0 2.228241 -2.359679 2.596788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393456 0.000000 3 C 2.439564 1.393456 0.000000 4 C 3.288450 2.872093 2.205093 0.000000 5 C 2.872093 2.860286 2.872093 1.393456 0.000000 6 C 2.205093 2.872093 3.288450 2.439564 1.393456 7 H 1.087105 2.150322 3.414197 4.185854 3.497294 8 H 2.125451 1.090419 2.125451 3.412424 3.230135 9 H 3.412424 3.230135 3.412424 2.125451 1.090419 10 H 2.467588 3.309746 3.525986 2.743196 2.142154 11 H 2.654511 3.497294 4.185854 3.414197 2.150322 12 H 1.086986 2.142154 2.743196 3.525986 3.309746 13 H 3.414197 2.150322 1.087105 2.654511 3.497294 14 H 2.743196 2.142154 1.086986 2.467588 3.309746 15 H 3.525986 3.309746 2.467588 1.086986 2.142154 16 H 4.185854 3.497294 2.654511 1.087105 2.150322 6 7 8 9 10 6 C 0.000000 7 H 2.654511 0.000000 8 H 3.412424 2.448940 0.000000 9 H 2.125451 3.820128 3.232108 0.000000 10 H 1.086986 3.042435 4.084516 3.080615 0.000000 11 H 1.087105 2.659586 3.820128 2.448940 1.826878 12 H 2.467588 1.826878 3.080615 4.084516 2.225508 13 H 4.185854 4.293777 2.448940 3.820128 4.519016 14 H 3.525986 3.808224 3.080615 4.084516 3.422634 15 H 2.743196 4.519016 4.084516 3.080615 2.600295 16 H 3.414197 5.050735 3.820128 2.448940 3.808224 11 12 13 14 15 11 H 0.000000 12 H 3.042435 0.000000 13 H 5.050735 3.808224 0.000000 14 H 4.519016 2.600295 1.826878 0.000000 15 H 3.808224 3.422634 3.042435 2.225508 0.000000 16 H 4.293777 4.519016 2.659586 3.042435 1.826878 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219782 1.102546 0.176855 2 6 0 0.000000 1.430143 -0.411816 3 6 0 -1.219782 1.102546 0.176855 4 6 0 -1.219782 -1.102546 0.176855 5 6 0 0.000000 -1.430143 -0.411816 6 6 0 1.219782 -1.102546 0.176855 7 1 0 2.146889 1.329793 -0.343366 8 1 0 0.000000 1.616054 -1.486270 9 1 0 0.000000 -1.616054 -1.486270 10 1 0 1.300148 -1.112754 1.260818 11 1 0 2.146889 -1.329793 -0.343366 12 1 0 1.300148 1.112754 1.260818 13 1 0 -2.146889 1.329793 -0.343366 14 1 0 -1.300148 1.112754 1.260818 15 1 0 -1.300148 -1.112754 1.260818 16 1 0 -2.146889 -1.329793 -0.343366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442652 3.5659598 2.2802409 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1452489960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543089192 A.U. after 7 cycles Convg = 0.7054D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160488 0.000223258 -0.000145165 2 6 0.000706355 -0.000335260 -0.000394031 3 6 0.000039209 0.000223258 0.000212819 4 6 0.000229645 -0.000180489 0.000106587 5 6 0.000142480 0.000860221 -0.000079481 6 6 0.000029948 -0.000180489 -0.000251397 7 1 0.000036892 -0.000120067 0.000012732 8 1 -0.000406195 -0.000049334 0.000226591 9 1 -0.000258763 -0.000361908 0.000144347 10 1 -0.000032004 0.000005759 0.000113856 11 1 -0.000061055 0.000087594 0.000067371 12 1 0.000005105 -0.000072915 0.000093156 13 1 0.000008547 -0.000120067 -0.000038080 14 1 -0.000076584 -0.000072915 -0.000053282 15 1 -0.000113692 0.000005759 -0.000032582 16 1 -0.000089400 0.000087594 0.000016559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860221 RMS 0.000227178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456639 RMS 0.000109715 Search for a local minimum. Step number 6 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.23D+00 RLast= 7.17D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00461 0.01892 0.02172 0.02173 0.02313 Eigenvalues --- 0.02325 0.02327 0.02334 0.02482 0.02514 Eigenvalues --- 0.02518 0.02784 0.02983 0.03269 0.04086 Eigenvalues --- 0.04288 0.13544 0.13726 0.13981 0.15449 Eigenvalues --- 0.15518 0.15804 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.18274 0.18594 0.33686 0.34213 Eigenvalues --- 0.34701 0.35606 0.36437 0.36690 0.36695 Eigenvalues --- 0.36737 0.37686 0.40762 0.46141 0.48680 Eigenvalues --- 0.48838 0.555651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.50588686D-06. Quartic linear search produced a step of 0.27091. Iteration 1 RMS(Cart)= 0.00080114 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00003 -0.00058 0.00007 -0.00051 2.63274 R2 4.16702 0.00002 0.00705 -0.00272 0.00433 4.17135 R3 2.05433 -0.00001 -0.00017 -0.00013 -0.00030 2.05403 R4 4.66307 0.00000 0.00422 -0.00200 0.00222 4.66529 R5 5.01630 -0.00004 0.00499 -0.00378 0.00121 5.01751 R6 2.05411 -0.00008 -0.00023 -0.00006 -0.00030 2.05381 R7 2.63325 0.00003 -0.00058 0.00007 -0.00051 2.63274 R8 5.40516 -0.00026 0.00020 -0.00427 -0.00406 5.40109 R9 2.06059 0.00046 0.00002 0.00071 0.00073 2.06132 R10 4.16702 0.00002 0.00705 -0.00272 0.00433 4.17135 R11 2.05433 -0.00001 -0.00017 -0.00013 -0.00030 2.05403 R12 2.05411 -0.00008 -0.00023 -0.00006 -0.00030 2.05381 R13 4.66307 0.00000 0.00422 -0.00200 0.00222 4.66529 R14 5.01630 -0.00004 0.00499 -0.00378 0.00121 5.01751 R15 2.63325 0.00003 -0.00058 0.00007 -0.00051 2.63274 R16 5.01630 -0.00004 0.00499 -0.00378 0.00121 5.01751 R17 4.66307 0.00000 0.00422 -0.00200 0.00222 4.66529 R18 2.05411 -0.00008 -0.00023 -0.00006 -0.00030 2.05381 R19 2.05433 -0.00001 -0.00017 -0.00013 -0.00030 2.05403 R20 2.63325 0.00003 -0.00058 0.00007 -0.00051 2.63274 R21 2.06059 0.00046 0.00002 0.00071 0.00073 2.06132 R22 5.01630 -0.00004 0.00499 -0.00378 0.00121 5.01751 R23 2.05411 -0.00008 -0.00023 -0.00006 -0.00030 2.05381 R24 2.05433 -0.00001 -0.00017 -0.00013 -0.00030 2.05403 R25 4.66307 0.00000 0.00422 -0.00200 0.00222 4.66529 A1 2.08889 0.00004 0.00056 0.00015 0.00070 2.08959 A2 2.07578 -0.00007 0.00045 -0.00020 0.00024 2.07601 A3 1.99565 0.00007 0.00068 0.00047 0.00115 1.99680 A4 2.13238 0.00016 0.00082 0.00045 0.00126 2.13364 A5 2.04469 -0.00006 0.00011 -0.00007 0.00003 2.04472 A6 2.04469 -0.00006 0.00011 -0.00007 0.00003 2.04472 A7 2.08889 0.00004 0.00056 0.00015 0.00070 2.08959 A8 2.07578 -0.00007 0.00045 -0.00020 0.00024 2.07601 A9 1.99565 0.00007 0.00068 0.00047 0.00115 1.99680 A10 2.07578 -0.00007 0.00045 -0.00020 0.00024 2.07601 A11 2.08889 0.00004 0.00056 0.00015 0.00070 2.08959 A12 1.99565 0.00007 0.00068 0.00047 0.00115 1.99680 A13 2.13238 0.00016 0.00082 0.00045 0.00126 2.13364 A14 2.04469 -0.00006 0.00011 -0.00007 0.00003 2.04472 A15 2.04469 -0.00006 0.00011 -0.00007 0.00003 2.04472 A16 2.07578 -0.00007 0.00045 -0.00020 0.00024 2.07601 A17 2.08889 0.00004 0.00056 0.00015 0.00070 2.08959 A18 1.99565 0.00007 0.00068 0.00047 0.00115 1.99680 D1 3.08396 -0.00003 0.00059 -0.00065 -0.00006 3.08390 D2 0.32253 -0.00011 -0.00246 -0.00154 -0.00400 0.31852 D3 -0.59856 0.00008 0.00417 0.00035 0.00452 -0.59404 D4 2.92319 0.00000 0.00112 -0.00054 0.00058 2.92377 D5 -3.08396 0.00003 -0.00059 0.00065 0.00006 -3.08390 D6 0.59856 -0.00008 -0.00417 -0.00035 -0.00452 0.59404 D7 -0.32253 0.00011 0.00246 0.00154 0.00400 -0.31852 D8 -2.92319 0.00000 -0.00112 0.00054 -0.00058 -2.92377 D9 -0.59856 0.00008 0.00417 0.00035 0.00452 -0.59404 D10 2.92319 0.00000 0.00112 -0.00054 0.00058 2.92377 D11 3.08396 -0.00003 0.00059 -0.00065 -0.00006 3.08390 D12 0.32253 -0.00011 -0.00246 -0.00154 -0.00400 0.31852 D13 0.59856 -0.00008 -0.00417 -0.00035 -0.00452 0.59404 D14 -3.08396 0.00003 -0.00059 0.00065 0.00006 -3.08390 D15 -2.92319 0.00000 -0.00112 0.00054 -0.00058 -2.92377 D16 -0.32253 0.00011 0.00246 0.00154 0.00400 -0.31852 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.002137 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-2.878623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021955 0.028810 -0.003253 2 6 0 -0.015151 0.035261 1.389900 3 6 0 1.166696 0.028810 2.127570 4 6 0 2.082782 -1.913398 1.616544 5 6 0 1.171004 -2.479527 0.728219 6 6 0 0.894130 -1.913398 -0.514278 7 1 0 -0.967350 -0.020200 -0.537366 8 1 0 -0.918365 -0.311438 1.893746 9 1 0 0.422537 -3.154308 1.145742 10 1 0 1.691824 -1.406527 -1.050901 11 1 0 0.135966 -2.359360 -1.152836 12 1 0 0.768017 0.552051 -0.535568 13 1 0 1.124514 -0.020200 3.212591 14 1 0 2.034645 0.552051 1.735037 15 1 0 2.958451 -1.406527 1.219704 16 1 0 2.227830 -2.359360 2.597121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393184 0.000000 3 C 2.439938 1.393184 0.000000 4 C 3.290263 2.872274 2.207382 0.000000 5 C 2.872274 2.858136 2.872274 1.393184 0.000000 6 C 2.207382 2.872274 3.290263 2.439938 1.393184 7 H 1.086945 2.150375 3.414446 4.186506 3.496077 8 H 2.125541 1.090805 2.125541 3.413210 3.228704 9 H 3.413210 3.228704 3.413210 2.125541 1.090805 10 H 2.468764 3.309082 3.526845 2.743180 2.141928 11 H 2.655154 3.496077 4.186506 3.414446 2.150375 12 H 1.086829 2.141928 2.743180 3.526845 3.309082 13 H 3.414446 2.150375 1.086945 2.655154 3.496077 14 H 2.743180 2.141928 1.086829 2.468764 3.309082 15 H 3.526845 3.309082 2.468764 1.086829 2.141928 16 H 4.186506 3.496077 2.655154 1.086945 2.150375 6 7 8 9 10 6 C 0.000000 7 H 2.655154 0.000000 8 H 3.413210 2.448984 0.000000 9 H 2.125541 3.819328 3.231012 0.000000 10 H 1.086829 3.042503 4.084514 3.080758 0.000000 11 H 1.086945 2.658530 3.819328 2.448984 1.827286 12 H 2.468764 1.827286 3.080758 4.084514 2.225986 13 H 4.186506 4.293957 2.448984 3.819328 4.518972 14 H 3.526845 3.808314 3.080758 4.084514 3.422719 15 H 2.743180 4.518972 4.084514 3.080758 2.599999 16 H 3.414446 5.050331 3.819328 2.448984 3.808314 11 12 13 14 15 11 H 0.000000 12 H 3.042503 0.000000 13 H 5.050331 3.808314 0.000000 14 H 4.518972 2.599999 1.827286 0.000000 15 H 3.808314 3.422719 3.042503 2.225986 0.000000 16 H 4.293957 4.518972 2.658530 3.042503 1.827286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219969 1.103691 0.176989 2 6 0 0.000000 1.429068 -0.411881 3 6 0 -1.219969 1.103691 0.176989 4 6 0 -1.219969 -1.103691 0.176989 5 6 0 0.000000 -1.429068 -0.411881 6 6 0 1.219969 -1.103691 0.176989 7 1 0 2.146978 1.329265 -0.343800 8 1 0 0.000000 1.615506 -1.486635 9 1 0 0.000000 -1.615506 -1.486635 10 1 0 1.299999 -1.112993 1.260827 11 1 0 2.146978 -1.329265 -0.343800 12 1 0 1.299999 1.112993 1.260827 13 1 0 -2.146978 1.329265 -0.343800 14 1 0 -1.299999 1.112993 1.260827 15 1 0 -1.299999 -1.112993 1.260827 16 1 0 -2.146978 -1.329265 -0.343800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431316 3.5647670 2.2796003 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1309324541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.543092682 A.U. after 7 cycles Convg = 0.4941D-08 -V/T = 2.0102 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025723 0.000017733 -0.000078135 2 6 0.000223319 -0.000051071 -0.000124576 3 6 0.000052971 0.000017733 0.000062935 4 6 0.000059768 0.000003322 0.000059143 5 6 0.000085158 0.000241847 -0.000047504 6 6 -0.000018926 0.000003322 -0.000081926 7 1 -0.000028700 -0.000038806 -0.000012564 8 1 -0.000177088 -0.000040138 0.000098786 9 1 -0.000126419 -0.000147565 0.000070521 10 1 0.000019077 0.000009268 0.000018020 11 1 -0.000049569 0.000005438 -0.000000923 12 1 0.000022737 0.000001509 0.000015978 13 1 -0.000004387 -0.000038806 0.000031022 14 1 -0.000001651 0.000001509 -0.000027741 15 1 -0.000005311 0.000009268 -0.000025699 16 1 -0.000025255 0.000005438 0.000042663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241847 RMS 0.000073998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000205021 RMS 0.000047930 Search for a local minimum. Step number 7 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.21D+00 RLast= 1.55D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00478 0.01892 0.02171 0.02172 0.02274 Eigenvalues --- 0.02313 0.02327 0.02334 0.02474 0.02509 Eigenvalues --- 0.02515 0.02705 0.02775 0.03253 0.04077 Eigenvalues --- 0.04267 0.13571 0.13755 0.13935 0.15461 Eigenvalues --- 0.15528 0.15712 0.15807 0.16000 0.16000 Eigenvalues --- 0.16000 0.18187 0.18276 0.33692 0.34211 Eigenvalues --- 0.34512 0.35610 0.36437 0.36690 0.36695 Eigenvalues --- 0.36737 0.37797 0.38485 0.46133 0.48682 Eigenvalues --- 0.48838 0.550041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46687856D-07. Quartic linear search produced a step of 0.27357. Iteration 1 RMS(Cart)= 0.00044847 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00007 -0.00014 0.00017 0.00003 2.63277 R2 4.17135 -0.00002 0.00118 -0.00190 -0.00072 4.17063 R3 2.05403 0.00004 -0.00008 0.00011 0.00003 2.05406 R4 4.66529 0.00000 0.00061 -0.00099 -0.00038 4.66491 R5 5.01751 -0.00001 0.00033 -0.00174 -0.00141 5.01610 R6 2.05381 0.00001 -0.00008 0.00008 0.00000 2.05381 R7 2.63274 0.00007 -0.00014 0.00017 0.00003 2.63277 R8 5.40109 -0.00008 -0.00111 -0.00079 -0.00190 5.39920 R9 2.06132 0.00021 0.00020 0.00030 0.00050 2.06182 R10 4.17135 -0.00002 0.00118 -0.00190 -0.00072 4.17063 R11 2.05403 0.00004 -0.00008 0.00011 0.00003 2.05406 R12 2.05381 0.00001 -0.00008 0.00008 0.00000 2.05381 R13 4.66529 0.00000 0.00061 -0.00099 -0.00038 4.66491 R14 5.01751 -0.00001 0.00033 -0.00174 -0.00141 5.01610 R15 2.63274 0.00007 -0.00014 0.00017 0.00003 2.63277 R16 5.01751 -0.00001 0.00033 -0.00174 -0.00141 5.01610 R17 4.66529 0.00000 0.00061 -0.00099 -0.00038 4.66491 R18 2.05381 0.00001 -0.00008 0.00008 0.00000 2.05381 R19 2.05403 0.00004 -0.00008 0.00011 0.00003 2.05406 R20 2.63274 0.00007 -0.00014 0.00017 0.00003 2.63277 R21 2.06132 0.00021 0.00020 0.00030 0.00050 2.06182 R22 5.01751 -0.00001 0.00033 -0.00174 -0.00141 5.01610 R23 2.05381 0.00001 -0.00008 0.00008 0.00000 2.05381 R24 2.05403 0.00004 -0.00008 0.00011 0.00003 2.05406 R25 4.66529 0.00000 0.00061 -0.00099 -0.00038 4.66491 A1 2.08959 0.00001 0.00019 -0.00012 0.00007 2.08967 A2 2.07601 -0.00002 0.00006 -0.00016 -0.00009 2.07592 A3 1.99680 0.00003 0.00031 0.00000 0.00032 1.99711 A4 2.13364 0.00006 0.00035 -0.00002 0.00033 2.13397 A5 2.04472 -0.00002 0.00001 -0.00009 -0.00008 2.04464 A6 2.04472 -0.00002 0.00001 -0.00009 -0.00008 2.04464 A7 2.08959 0.00001 0.00019 -0.00012 0.00007 2.08967 A8 2.07601 -0.00002 0.00006 -0.00016 -0.00009 2.07592 A9 1.99680 0.00003 0.00031 0.00000 0.00032 1.99711 A10 2.07601 -0.00002 0.00006 -0.00016 -0.00009 2.07592 A11 2.08959 0.00001 0.00019 -0.00012 0.00007 2.08967 A12 1.99680 0.00003 0.00031 0.00000 0.00032 1.99711 A13 2.13364 0.00006 0.00035 -0.00002 0.00033 2.13397 A14 2.04472 -0.00002 0.00001 -0.00009 -0.00008 2.04464 A15 2.04472 -0.00002 0.00001 -0.00009 -0.00008 2.04464 A16 2.07601 -0.00002 0.00006 -0.00016 -0.00009 2.07592 A17 2.08959 0.00001 0.00019 -0.00012 0.00007 2.08967 A18 1.99680 0.00003 0.00031 0.00000 0.00032 1.99711 D1 3.08390 -0.00001 -0.00002 -0.00038 -0.00040 3.08350 D2 0.31852 -0.00003 -0.00109 0.00022 -0.00087 0.31765 D3 -0.59404 0.00001 0.00124 -0.00093 0.00031 -0.59374 D4 2.92377 0.00000 0.00016 -0.00033 -0.00017 2.92360 D5 -3.08390 0.00001 0.00002 0.00038 0.00040 -3.08350 D6 0.59404 -0.00001 -0.00124 0.00093 -0.00031 0.59374 D7 -0.31852 0.00003 0.00109 -0.00022 0.00087 -0.31765 D8 -2.92377 0.00000 -0.00016 0.00033 0.00017 -2.92360 D9 -0.59404 0.00001 0.00124 -0.00093 0.00031 -0.59374 D10 2.92377 0.00000 0.00016 -0.00033 -0.00017 2.92360 D11 3.08390 -0.00001 -0.00002 -0.00038 -0.00040 3.08350 D12 0.31852 -0.00003 -0.00109 0.00022 -0.00087 0.31765 D13 0.59404 -0.00001 -0.00124 0.00093 -0.00031 0.59374 D14 -3.08390 0.00001 0.00002 0.00038 0.00040 -3.08350 D15 -2.92377 0.00000 -0.00016 0.00033 0.00017 -2.92360 D16 -0.31852 0.00003 0.00109 -0.00022 0.00087 -0.31765 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-3.422515D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.2074 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4688 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6552 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3932 -DE/DX = 0.0001 ! ! R8 R(2,5) 2.8581 -DE/DX = -0.0001 ! ! R9 R(2,8) 1.0908 -DE/DX = 0.0002 ! ! R10 R(3,4) 2.2074 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0869 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4688 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6552 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3932 -DE/DX = 0.0001 ! ! R16 R(4,13) 2.6552 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4688 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0001 ! ! R21 R(5,9) 1.0908 -DE/DX = 0.0002 ! ! R22 R(6,7) 2.6552 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4688 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.7248 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.9469 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.4082 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.2487 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 117.1536 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.1536 -DE/DX = 0.0 ! ! A7 A(2,3,13) 119.7248 -DE/DX = 0.0 ! ! A8 A(2,3,14) 118.9469 -DE/DX = 0.0 ! ! A9 A(13,3,14) 114.4082 -DE/DX = 0.0 ! ! A10 A(5,4,15) 118.9469 -DE/DX = 0.0 ! ! A11 A(5,4,16) 119.7248 -DE/DX = 0.0 ! ! A12 A(15,4,16) 114.4082 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.2487 -DE/DX = 0.0001 ! ! A14 A(4,5,9) 117.1536 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.1536 -DE/DX = 0.0 ! ! A16 A(5,6,10) 118.9469 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.7248 -DE/DX = 0.0 ! ! A18 A(10,6,11) 114.4082 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.6943 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 18.25 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.0361 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 167.5196 -DE/DX = 0.0 ! ! D5 D(1,2,3,13) -176.6943 -DE/DX = 0.0 ! ! D6 D(1,2,3,14) 34.0361 -DE/DX = 0.0 ! ! D7 D(8,2,3,13) -18.25 -DE/DX = 0.0 ! ! D8 D(8,2,3,14) -167.5196 -DE/DX = 0.0 ! ! D9 D(15,4,5,6) -34.0361 -DE/DX = 0.0 ! ! D10 D(15,4,5,9) 167.5196 -DE/DX = 0.0 ! ! D11 D(16,4,5,6) 176.6943 -DE/DX = 0.0 ! ! D12 D(16,4,5,9) 18.25 -DE/DX = 0.0 ! ! D13 D(4,5,6,10) 34.0361 -DE/DX = 0.0 ! ! D14 D(4,5,6,11) -176.6943 -DE/DX = 0.0 ! ! D15 D(9,5,6,10) -167.5196 -DE/DX = 0.0 ! ! D16 D(9,5,6,11) -18.25 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021955 0.028810 -0.003253 2 6 0 -0.015151 0.035261 1.389900 3 6 0 1.166696 0.028810 2.127570 4 6 0 2.082782 -1.913398 1.616544 5 6 0 1.171004 -2.479527 0.728219 6 6 0 0.894130 -1.913398 -0.514278 7 1 0 -0.967350 -0.020200 -0.537366 8 1 0 -0.918365 -0.311438 1.893746 9 1 0 0.422537 -3.154308 1.145742 10 1 0 1.691824 -1.406527 -1.050901 11 1 0 0.135966 -2.359360 -1.152836 12 1 0 0.768017 0.552051 -0.535568 13 1 0 1.124514 -0.020200 3.212591 14 1 0 2.034645 0.552051 1.735037 15 1 0 2.958451 -1.406527 1.219704 16 1 0 2.227830 -2.359360 2.597121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393184 0.000000 3 C 2.439938 1.393184 0.000000 4 C 3.290263 2.872274 2.207382 0.000000 5 C 2.872274 2.858136 2.872274 1.393184 0.000000 6 C 2.207382 2.872274 3.290263 2.439938 1.393184 7 H 1.086945 2.150375 3.414446 4.186506 3.496077 8 H 2.125541 1.090805 2.125541 3.413210 3.228704 9 H 3.413210 3.228704 3.413210 2.125541 1.090805 10 H 2.468764 3.309082 3.526845 2.743180 2.141928 11 H 2.655154 3.496077 4.186506 3.414446 2.150375 12 H 1.086829 2.141928 2.743180 3.526845 3.309082 13 H 3.414446 2.150375 1.086945 2.655154 3.496077 14 H 2.743180 2.141928 1.086829 2.468764 3.309082 15 H 3.526845 3.309082 2.468764 1.086829 2.141928 16 H 4.186506 3.496077 2.655154 1.086945 2.150375 6 7 8 9 10 6 C 0.000000 7 H 2.655154 0.000000 8 H 3.413210 2.448984 0.000000 9 H 2.125541 3.819328 3.231012 0.000000 10 H 1.086829 3.042503 4.084514 3.080758 0.000000 11 H 1.086945 2.658530 3.819328 2.448984 1.827286 12 H 2.468764 1.827286 3.080758 4.084514 2.225986 13 H 4.186506 4.293957 2.448984 3.819328 4.518972 14 H 3.526845 3.808314 3.080758 4.084514 3.422719 15 H 2.743180 4.518972 4.084514 3.080758 2.599999 16 H 3.414446 5.050331 3.819328 2.448984 3.808314 11 12 13 14 15 11 H 0.000000 12 H 3.042503 0.000000 13 H 5.050331 3.808314 0.000000 14 H 4.518972 2.599999 1.827286 0.000000 15 H 3.808314 3.422719 3.042503 2.225986 0.000000 16 H 4.293957 4.518972 2.658530 3.042503 1.827286 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.219969 1.103691 0.176989 2 6 0 0.000000 1.429068 -0.411881 3 6 0 -1.219969 1.103691 0.176989 4 6 0 -1.219969 -1.103691 0.176989 5 6 0 0.000000 -1.429068 -0.411881 6 6 0 1.219969 -1.103691 0.176989 7 1 0 2.146978 1.329265 -0.343800 8 1 0 0.000000 1.615506 -1.486635 9 1 0 0.000000 -1.615506 -1.486635 10 1 0 1.299999 -1.112993 1.260827 11 1 0 2.146978 -1.329265 -0.343800 12 1 0 1.299999 1.112993 1.260827 13 1 0 -2.146978 1.329265 -0.343800 14 1 0 -1.299999 1.112993 1.260827 15 1 0 -1.299999 -1.112993 1.260827 16 1 0 -2.146978 -1.329265 -0.343800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4431316 3.5647670 2.2796003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18442 -10.18442 -10.18441 -10.18441 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79548 -0.75765 -0.68433 -0.63891 Alpha occ. eigenvalues -- -0.56262 -0.52554 -0.47613 -0.44918 -0.43518 Alpha occ. eigenvalues -- -0.39887 -0.37900 -0.36753 -0.35432 -0.34039 Alpha occ. eigenvalues -- -0.33403 -0.22857 -0.21288 Alpha virt. eigenvalues -- 0.00181 0.00828 0.09670 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13486 0.14035 0.17734 0.18747 0.19108 Alpha virt. eigenvalues -- 0.19578 0.23223 0.23469 0.26875 0.32848 Alpha virt. eigenvalues -- 0.36270 0.40849 0.48509 0.49961 0.54645 Alpha virt. eigenvalues -- 0.55107 0.55845 0.58274 0.60944 0.62011 Alpha virt. eigenvalues -- 0.64530 0.64819 0.67151 0.70463 0.72803 Alpha virt. eigenvalues -- 0.78190 0.79559 0.83968 0.85406 0.87114 Alpha virt. eigenvalues -- 0.87713 0.88168 0.89972 0.91150 0.92642 Alpha virt. eigenvalues -- 0.94175 0.95475 0.98043 1.01387 1.09273 Alpha virt. eigenvalues -- 1.13641 1.21505 1.21828 1.27743 1.42547 Alpha virt. eigenvalues -- 1.53004 1.53072 1.53199 1.60678 1.64493 Alpha virt. eigenvalues -- 1.73608 1.78197 1.81253 1.86682 1.89384 Alpha virt. eigenvalues -- 1.96335 2.01965 2.05475 2.05830 2.06384 Alpha virt. eigenvalues -- 2.07106 2.13658 2.17976 2.25928 2.25990 Alpha virt. eigenvalues -- 2.30136 2.31344 2.35441 2.50926 2.51922 Alpha virt. eigenvalues -- 2.56672 2.58139 2.76031 2.81152 2.85101 Alpha virt. eigenvalues -- 2.89335 4.11758 4.27090 4.29065 4.38703 Alpha virt. eigenvalues -- 4.42736 4.53534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092470 0.566528 -0.042842 -0.021170 -0.023241 0.107746 2 C 0.566528 4.723586 0.566528 -0.023241 -0.041446 -0.023241 3 C -0.042842 0.566528 5.092470 0.107746 -0.023241 -0.021170 4 C -0.021170 -0.023241 0.107746 5.092470 0.566528 -0.042842 5 C -0.023241 -0.041446 -0.023241 0.566528 4.723586 0.566528 6 C 0.107746 -0.023241 -0.021170 -0.042842 0.566528 5.092470 7 H 0.364825 -0.025881 0.005215 0.000207 0.000374 -0.007163 8 H -0.054243 0.377142 -0.054243 0.000338 -0.001125 0.000338 9 H 0.000338 -0.001125 0.000338 -0.054243 0.377142 -0.054243 10 H -0.013098 -0.001339 0.001182 -0.008946 -0.035399 0.370471 11 H -0.007163 0.000374 0.000207 0.005215 -0.025881 0.364825 12 H 0.370471 -0.035399 -0.008946 0.001182 -0.001339 -0.013098 13 H 0.005215 -0.025881 0.364825 -0.007163 0.000374 0.000207 14 H -0.008946 -0.035399 0.370471 -0.013098 -0.001339 0.001182 15 H 0.001182 -0.001339 -0.013098 0.370471 -0.035399 -0.008946 16 H 0.000207 0.000374 -0.007163 0.364825 -0.025881 0.005215 7 8 9 10 11 12 1 C 0.364825 -0.054243 0.000338 -0.013098 -0.007163 0.370471 2 C -0.025881 0.377142 -0.001125 -0.001339 0.000374 -0.035399 3 C 0.005215 -0.054243 0.000338 0.001182 0.000207 -0.008946 4 C 0.000207 0.000338 -0.054243 -0.008946 0.005215 0.001182 5 C 0.000374 -0.001125 0.377142 -0.035399 -0.025881 -0.001339 6 C -0.007163 0.000338 -0.054243 0.370471 0.364825 -0.013098 7 H 0.567587 -0.007037 0.000054 0.000860 -0.001465 -0.041564 8 H -0.007037 0.617533 -0.000314 -0.000051 0.000054 0.005752 9 H 0.000054 -0.000314 0.617533 0.005752 -0.007037 -0.000051 10 H 0.000860 -0.000051 0.005752 0.575646 -0.041564 -0.003851 11 H -0.001465 0.000054 -0.007037 -0.041564 0.567587 0.000860 12 H -0.041564 0.005752 -0.000051 -0.003851 0.000860 0.575646 13 H -0.000209 -0.007037 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007037 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005215 -0.008946 0.001182 0.000207 2 C -0.025881 -0.035399 -0.001339 0.000374 3 C 0.364825 0.370471 -0.013098 -0.007163 4 C -0.007163 -0.013098 0.370471 0.364825 5 C 0.000374 -0.001339 -0.035399 -0.025881 6 C 0.000207 0.001182 -0.008946 0.005215 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007037 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007037 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567587 -0.041564 0.000860 -0.001465 14 H -0.041564 0.575646 -0.003851 0.000860 15 H 0.000860 -0.003851 0.575646 -0.041564 16 H -0.001465 0.000860 -0.041564 0.567587 Mulliken atomic charges: 1 1 C -0.338280 2 C -0.020240 3 C -0.338280 4 C -0.338280 5 C -0.020240 6 C -0.338280 7 H 0.144261 8 H 0.117138 9 H 0.117138 10 H 0.145570 11 H 0.144261 12 H 0.145570 13 H 0.144261 14 H 0.145570 15 H 0.145570 16 H 0.144261 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.048449 2 C 0.096898 3 C -0.048449 4 C -0.048449 5 C 0.096898 6 C -0.048449 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 605.6691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0611 Tot= 0.0611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5710 YY= -42.4758 ZZ= -35.6112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3150 YY= -4.5898 ZZ= 2.2748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2095 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5390 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.0704 YYYY= -436.3678 ZZZZ= -94.8141 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4852 XXZZ= -70.2587 YYZZ= -79.0505 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251309324541D+02 E-N=-9.924100303612D+02 KE= 2.321705294428D+02 Symmetry A1 KE= 7.471428350607D+01 Symmetry A2 KE= 3.981795244613D+01 Symmetry B1 KE= 4.133622596547D+01 Symmetry B2 KE= 7.630206752510D+01 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,2,B7,1,A6,6,D5,0 H,5,B8,4,A7,3,D6,0 H,6,B9,5,A8,4,D7,0 H,6,B10,5,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,3,B12,2,A11,1,D10,0 H,3,B13,2,A12,1,D11,0 H,4,B14,3,A13,2,D12,0 H,4,B15,3,A14,2,D13,0 Variables: B1=1.3931842 B2=1.3931842 B3=2.20738174 B4=1.3931842 B5=1.3931842 B6=1.08694544 B7=1.09080541 B8=1.09080541 B9=1.08682902 B10=1.08694544 B11=1.08682902 B12=1.08694544 B13=1.08682902 B14=1.08682902 B15=1.08694544 A1=122.24865681 A2=103.50612661 A3=103.50612661 A4=122.24865681 A5=119.72479993 A6=117.1535611 A7=117.1535611 A8=118.94685175 A9=119.72479993 A10=118.94685175 A11=119.72479993 A12=118.94685175 A13=90.4903984 A14=101.97765379 D1=-64.1800986 D2=0. D3=64.1800986 D4=176.69433313 D5=-94.26420253 D6=-94.26420253 D7=34.03608451 D8=-176.69433313 D9=-34.03608451 D10=-176.69433313 D11=34.03608451 D12=119.98927524 D13=-124.90675076 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Mar-2010|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Transition_state_boat_QST2_opt_final| |0,1|C,-0.0219549254,0.0288103327,-0.0032525267|C,-0.0151508514,0.0352 60587,1.389900122|C,1.1666964756,0.0288103326,2.127570437|C,2.08278157 56,-1.9133983836,1.616544483|C,1.171003754,-2.4795274096,0.7282194672| C,0.8941301746,-1.9133983835,-0.5142784807|H,-0.967349792,-0.020200132 3,-0.5373657185|H,-0.9183650758,-0.3114375761,1.8937462282|H,0.4225365 436,-3.1543075372,1.1457419988|H,1.6918235211,-1.4065270785,-1.0509013 741|H,0.1359661465,-2.3593603614,-1.1528359188|H,0.7680174718,0.552050 9633,-0.5355683907|H,1.1245137882,-0.0202001326,3.2125907024|H,2.03464 47539,0.5520509631,1.7350371854|H,2.9584508033,-1.4065270786,1.2197042 019|H,2.2278297266,-2.3593603616,2.5971205021||Version=IA32W-G03RevE.0 1|State=1-A1|HF=-234.5430927|RMSD=4.941e-009|RMSF=7.400e-005|Thermal=0 .|Dipole=0.0184846,0.0114318,-0.0103114|PG=C02V [SGV(C2H2),X(C4H8)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 23 12:23:00 2010.