Entering Link 1 = C:\G03W\l1.exe PID= 520. 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 18-Feb-2009 ****************************************** %chk=gauche_opt %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ---------- Gauche Opt ---------- 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 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.35516 B2 1.54 B3 1.53998 B4 1.54002 B5 1.35524 B6 1.06999 B7 1.06988 B8 1.12886 B9 1.06999 B10 1.07 B11 1.06997 B12 1.06999 B13 1.06999 B14 1.07001 B15 1.06997 A1 179.98243 A2 109.46988 A3 109.47149 A4 119.99903 A5 119.99841 A6 120.00878 A7 93.85862 A8 109.47186 A9 109.47158 A10 109.47105 A11 109.47226 A12 120.00082 A13 120.00066 A14 120.00074 D1 60.0637 D2 59.99926 D3 -90.00039 D4 0.02164 D5 -179.97587 D6 134.87569 D7 -59.94149 D8 -179.93608 D9 -180. D10 -59.99963 D11 89.99952 D12 -179.99735 D13 0. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,8) 1.0699 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.1289 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,10) 1.07 estimate D2E/DX2 ! ! R8 R(3,11) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,14) 1.07 estimate D2E/DX2 ! ! R14 R(6,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.9984 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0088 estimate D2E/DX2 ! ! A3 A(7,1,8) 119.9928 estimate D2E/DX2 ! ! A4 A(1,2,9) 93.8586 estimate D2E/DX2 ! ! A5 A(3,2,9) 86.1538 estimate D2E/DX2 ! ! A6 A(2,3,4) 109.4699 estimate D2E/DX2 ! ! A7 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A9 A(4,3,10) 109.4761 estimate D2E/DX2 ! ! A10 A(4,3,11) 109.4721 estimate D2E/DX2 ! ! A11 A(10,3,11) 109.4668 estimate D2E/DX2 ! ! A12 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A13 A(3,4,12) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,13) 109.4723 estimate D2E/DX2 ! ! A15 A(5,4,12) 109.4718 estimate D2E/DX2 ! ! A16 A(5,4,13) 109.4698 estimate D2E/DX2 ! ! A17 A(12,4,13) 109.471 estimate D2E/DX2 ! ! A18 A(4,5,6) 119.999 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.0008 estimate D2E/DX2 ! ! A20 A(6,5,14) 120.0001 estimate D2E/DX2 ! ! A21 A(5,6,15) 120.0007 estimate D2E/DX2 ! ! A22 A(5,6,16) 120.0007 estimate D2E/DX2 ! ! A23 A(15,6,16) 119.9986 estimate D2E/DX2 ! ! A24 L(1,2,3,9,-2) 180.0125 estimate D2E/DX2 ! ! D1 D(7,1,2,9) 134.8973 estimate D2E/DX2 ! ! D2 D(8,1,2,9) -45.1002 estimate D2E/DX2 ! ! D3 D(7,1,3,4) 60.0828 estimate D2E/DX2 ! ! D4 D(7,1,3,10) -59.9173 estimate D2E/DX2 ! ! D5 D(7,1,3,11) -179.9144 estimate D2E/DX2 ! ! D6 D(8,1,3,4) -119.9147 estimate D2E/DX2 ! ! D7 D(8,1,3,10) 120.0852 estimate D2E/DX2 ! ! D8 D(8,1,3,11) 0.0881 estimate D2E/DX2 ! ! D9 D(9,2,3,4) -74.8128 estimate D2E/DX2 ! ! D10 D(9,2,3,10) 165.182 estimate D2E/DX2 ! ! D11 D(9,2,3,11) 45.1874 estimate D2E/DX2 ! ! D12 D(2,3,4,5) 59.9993 estimate D2E/DX2 ! ! D13 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -59.9996 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.9986 estimate D2E/DX2 ! ! D16 D(10,3,4,12) -59.9978 estimate D2E/DX2 ! ! D17 D(10,3,4,13) 60.0026 estimate D2E/DX2 ! ! D18 D(11,3,4,5) -60.0004 estimate D2E/DX2 ! ! D19 D(11,3,4,12) 60.0003 estimate D2E/DX2 ! ! D20 D(11,3,4,13) -179.9993 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -90.0004 estimate D2E/DX2 ! ! D22 D(3,4,5,14) 89.9995 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 149.9992 estimate D2E/DX2 ! ! D24 D(12,4,5,14) -30.0008 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 30.0 estimate D2E/DX2 ! ! D26 D(13,4,5,14) -150.0001 estimate D2E/DX2 ! ! D27 D(4,5,6,15) -179.9974 estimate D2E/DX2 ! ! D28 D(4,5,6,16) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,15) 0.0027 estimate D2E/DX2 ! ! D30 D(14,5,6,16) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 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 1.355156 3 6 0 0.000472 0.000000 2.895155 4 6 0 0.725191 1.258206 3.408226 5 6 0 -0.002333 2.514813 2.895075 6 6 0 0.354898 3.068442 1.710776 7 1 0 0.926653 -0.000350 -0.534969 8 1 0 -0.926457 0.000390 -0.535080 9 1 0 -0.794684 0.798139 1.431122 10 1 0 0.505874 -0.873132 3.251665 11 1 0 -1.008225 -0.001125 3.252131 12 1 0 0.725532 1.258228 4.478195 13 1 0 1.733875 1.259341 3.051245 14 1 0 -0.789840 2.950784 3.473557 15 1 0 -0.150540 3.941557 1.354234 16 1 0 1.142391 2.632484 1.132294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355156 0.000000 3 C 2.895155 1.539999 0.000000 4 C 3.704725 2.514773 1.539981 0.000000 5 C 3.834807 2.948837 2.514814 1.540024 0.000000 6 C 3.531012 3.109301 3.308127 2.509065 1.355243 7 H 1.069990 2.105056 3.552965 4.144073 4.353650 8 H 1.069875 2.105068 3.553267 4.456422 4.352274 9 H 1.821169 1.128857 1.847347 2.535867 2.391223 10 H 3.404643 2.148258 1.069995 2.148304 3.444357 11 H 3.404831 2.148263 1.070002 2.148258 2.732993 12 H 4.707840 3.444257 2.148223 1.069969 2.148269 13 H 3.728587 2.732944 2.148253 1.069991 2.148260 14 H 4.625643 3.717337 3.109062 2.272533 1.069990 15 H 4.170430 3.944431 4.234751 3.490868 2.105173 16 H 3.084983 2.878315 3.367734 2.691201 2.105145 6 7 8 9 10 6 C 0.000000 7 H 3.845486 0.000000 8 H 4.012316 1.853110 0.000000 9 H 2.560082 2.732417 2.125962 0.000000 10 H 4.234753 3.908632 4.141744 2.792664 0.000000 11 H 3.695420 4.252750 3.788094 2.000125 1.747252 12 H 3.327589 5.172647 5.426245 3.436188 2.468870 13 H 2.640319 3.885790 4.639402 3.038275 2.468926 14 H 2.105152 5.265342 4.979222 2.967397 4.043567 15 H 1.070009 4.502007 4.438958 3.209658 5.216545 16 H 1.069974 3.123800 3.740078 2.684469 4.145628 11 12 13 14 15 11 H 0.000000 12 H 2.468829 0.000000 13 H 3.024606 1.747267 0.000000 14 H 2.968247 2.484027 3.067322 0.000000 15 H 4.458966 4.210331 3.691226 2.425256 0.000000 16 H 4.006839 3.641072 2.432643 3.052268 1.853267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.238655 0.715567 0.064713 2 6 0 1.322911 -0.276463 -0.052484 3 6 0 0.282213 -1.403820 -0.185197 4 6 0 -1.053306 -0.944402 0.428698 5 6 0 -1.555618 0.307959 -0.313562 6 6 0 -1.194080 1.541201 0.116659 7 1 0 2.511997 1.079642 1.033017 8 1 0 2.688349 1.134834 -0.810857 9 1 0 0.764019 0.234576 -0.889621 10 1 0 0.631277 -2.273966 0.330447 11 1 0 0.138057 -1.636183 -1.219668 12 1 0 -1.776384 -1.727659 0.336502 13 1 0 -0.909151 -0.712029 1.463155 14 1 0 -2.190050 0.204424 -1.168931 15 1 0 -1.543107 2.411360 -0.399018 16 1 0 -0.559658 1.644745 0.972013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7465377 2.7947244 1.9332621 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3611169022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.541499574 A.U. after 14 cycles Convg = 0.4922D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19338 -11.17854 -11.17475 -11.17317 -11.16610 Alpha occ. eigenvalues -- -11.16326 -1.10472 -1.03220 -0.98600 -0.87895 Alpha occ. eigenvalues -- -0.76716 -0.73750 -0.64921 -0.64252 -0.59942 Alpha occ. eigenvalues -- -0.58969 -0.55677 -0.54140 -0.50897 -0.48781 Alpha occ. eigenvalues -- -0.42611 -0.35271 -0.29133 Alpha virt. eigenvalues -- 0.15217 0.17372 0.26133 0.28978 0.30468 Alpha virt. eigenvalues -- 0.32418 0.34880 0.35426 0.35961 0.37506 Alpha virt. eigenvalues -- 0.38035 0.38914 0.41707 0.45824 0.49422 Alpha virt. eigenvalues -- 0.56694 0.59274 0.87437 0.92909 0.93248 Alpha virt. eigenvalues -- 0.98000 1.01016 1.02711 1.03846 1.05267 Alpha virt. eigenvalues -- 1.06063 1.08578 1.10070 1.13559 1.16963 Alpha virt. eigenvalues -- 1.21765 1.22359 1.26069 1.30647 1.31856 Alpha virt. eigenvalues -- 1.35342 1.37890 1.39369 1.40757 1.41826 Alpha virt. eigenvalues -- 1.45311 1.51530 1.54515 1.60155 1.69338 Alpha virt. eigenvalues -- 1.79031 1.83338 2.01898 2.09594 2.34889 Alpha virt. eigenvalues -- 2.58223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212528 0.512046 0.001984 -0.002926 -0.001057 0.000781 2 C 0.512046 5.636241 0.201891 -0.109252 -0.015040 -0.007930 3 C 0.001984 0.201891 5.454897 0.252407 -0.098705 0.000407 4 C -0.002926 -0.109252 0.252407 5.437828 0.281088 -0.090190 5 C -0.001057 -0.015040 -0.098705 0.281088 5.350618 0.520296 6 C 0.000781 -0.007930 0.000407 -0.090190 0.520296 5.228147 7 H 0.374183 -0.074678 -0.001363 0.000058 0.000019 -0.000139 8 H 0.420958 -0.078791 0.002068 -0.000050 -0.000029 0.000232 9 H -0.122182 0.348955 -0.098238 -0.003495 0.011553 -0.004850 10 H -0.002152 -0.057218 0.377766 -0.029781 0.004233 -0.000144 11 H 0.001945 -0.057551 0.413223 -0.047015 -0.001451 0.000749 12 H 0.000061 0.005314 -0.043799 0.385437 -0.044091 0.002826 13 H 0.000376 -0.000386 -0.042133 0.393698 -0.045116 -0.000037 14 H 0.000000 0.000107 0.001170 -0.030876 0.400922 -0.039354 15 H 0.000090 0.000051 -0.000057 0.002538 -0.051169 0.393509 16 H 0.002281 0.002051 0.000020 -0.001822 -0.052977 0.397456 7 8 9 10 11 12 1 C 0.374183 0.420958 -0.122182 -0.002152 0.001945 0.000061 2 C -0.074678 -0.078791 0.348955 -0.057218 -0.057551 0.005314 3 C -0.001363 0.002068 -0.098238 0.377766 0.413223 -0.043799 4 C 0.000058 -0.000050 -0.003495 -0.029781 -0.047015 0.385437 5 C 0.000019 -0.000029 0.011553 0.004233 -0.001451 -0.044091 6 C -0.000139 0.000232 -0.004850 -0.000144 0.000749 0.002826 7 H 0.534774 -0.034731 0.010605 0.000238 -0.000093 -0.000002 8 H -0.034731 0.496279 -0.022329 -0.000120 0.000126 0.000001 9 H 0.010605 -0.022329 0.673788 0.009130 -0.024404 -0.000480 10 H 0.000238 -0.000120 0.009130 0.506133 -0.034125 -0.003140 11 H -0.000093 0.000126 -0.024404 -0.034125 0.509417 0.000732 12 H -0.000002 0.000001 -0.000480 -0.003140 0.000732 0.494066 13 H -0.000048 0.000001 -0.000316 -0.002306 0.003069 -0.019797 14 H 0.000000 0.000000 0.000222 -0.000027 0.000455 -0.001563 15 H -0.000004 0.000002 -0.000011 0.000001 0.000002 -0.000050 16 H -0.000243 0.000081 -0.001198 -0.000018 0.000039 0.000089 13 14 15 16 1 C 0.000376 0.000000 0.000090 0.002281 2 C -0.000386 0.000107 0.000051 0.002051 3 C -0.042133 0.001170 -0.000057 0.000020 4 C 0.393698 -0.030876 0.002538 -0.001822 5 C -0.045116 0.400922 -0.051169 -0.052977 6 C -0.000037 -0.039354 0.393509 0.397456 7 H -0.000048 0.000000 -0.000004 -0.000243 8 H 0.000001 0.000000 0.000002 0.000081 9 H -0.000316 0.000222 -0.000011 -0.001198 10 H -0.002306 -0.000027 0.000001 -0.000018 11 H 0.003069 0.000455 0.000002 0.000039 12 H -0.019797 -0.001563 -0.000050 0.000089 13 H 0.467824 0.001558 0.000049 0.001629 14 H 0.001558 0.442303 -0.001364 0.001876 15 H 0.000049 -0.001364 0.461607 -0.017587 16 H 0.001629 0.001876 -0.017587 0.444238 Mulliken atomic charges: 1 1 C -0.398916 2 C -0.305809 3 C -0.421539 4 C -0.437650 5 C -0.259092 6 C -0.401759 7 H 0.191423 8 H 0.216302 9 H 0.223249 10 H 0.231529 11 H 0.234883 12 H 0.224395 13 H 0.241934 14 H 0.224570 15 H 0.212395 16 H 0.224085 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008808 2 C -0.082560 3 C 0.044873 4 C 0.028679 5 C -0.034522 6 C 0.034721 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): = 678.8584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9422 Y= -0.3144 Z= -0.5033 Tot= 1.1135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0645 YY= -37.2753 ZZ= -38.4000 XY= 2.0995 XZ= 1.0289 YZ= 0.0116 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8179 YY= 1.9713 ZZ= 0.8466 XY= 2.0995 XZ= 1.0289 YZ= 0.0116 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2037 YYY= -0.0954 ZZZ= 0.3108 XYY= -2.1775 XXY= 2.6498 XXZ= -6.0310 XZZ= -0.8200 YZZ= 0.3703 YYZ= -0.4731 XYZ= 0.7349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -561.0979 YYYY= -310.9373 ZZZZ= -83.6429 XXXY= 22.0734 XXXZ= 4.9008 YYYX= -3.4882 YYYZ= -2.8205 ZZZX= 2.5103 ZZZY= 1.7814 XXYY= -138.2782 XXZZ= -99.5328 YYZZ= -66.6730 XXYZ= -6.1739 YYXZ= 3.7287 ZZXY= 3.3198 N-N= 2.213611169022D+02 E-N=-9.805380318553D+02 KE= 2.311361825458D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061777342 -0.027448034 0.029128255 2 6 -0.095424611 0.088706981 -0.010473051 3 6 0.061370350 -0.027962219 -0.002943474 4 6 -0.020670795 0.017253971 -0.008229467 5 6 0.031268704 0.012507440 -0.040489140 6 6 -0.015491530 -0.013606391 0.048966276 7 1 0.000190579 -0.030499359 -0.016171517 8 1 0.000234359 0.028036165 -0.003255464 9 1 -0.028543147 -0.036195705 -0.010582530 10 1 0.005032904 -0.007858831 0.010979328 11 1 -0.007005825 -0.004081852 -0.001455370 12 1 0.000976221 -0.000982936 0.010658789 13 1 0.007309125 -0.000759558 -0.001426833 14 1 -0.002353917 -0.002088417 0.003587606 15 1 0.000918138 0.001160674 -0.005204835 16 1 0.000412102 0.003818071 -0.003088573 ------------------------------------------------------------------- Cartesian Forces: Max 0.095424611 RMS 0.028209547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.143765408 RMS 0.028036645 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00232 0.00237 0.00237 0.00829 0.01214 Eigenvalues --- 0.01458 0.02681 0.02681 0.03794 0.04356 Eigenvalues --- 0.04868 0.05410 0.07592 0.08669 0.11078 Eigenvalues --- 0.12376 0.13935 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21891 0.21983 Eigenvalues --- 0.22000 0.23032 0.28517 0.28519 0.28521 Eigenvalues --- 0.30682 0.37229 0.37230 0.37231 0.37231 Eigenvalues --- 0.37231 0.37231 0.37233 0.37234 0.37246 Eigenvalues --- 0.53921 0.539391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72622857D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.15419271 RMS(Int)= 0.01119766 Iteration 2 RMS(Cart)= 0.02791934 RMS(Int)= 0.00161701 Iteration 3 RMS(Cart)= 0.00073021 RMS(Int)= 0.00159125 Iteration 4 RMS(Cart)= 0.00000452 RMS(Int)= 0.00159125 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00159125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56087 -0.00970 0.00000 -0.00539 -0.00554 2.55533 R2 2.02199 0.00826 0.00000 0.00600 0.00600 2.02798 R3 2.02177 0.00144 0.00000 0.00104 0.00104 2.02281 R4 2.91018 0.01137 0.00000 0.00983 0.00996 2.92014 R5 2.13323 -0.00621 0.00000 -0.00512 -0.00512 2.12811 R6 2.91014 0.01684 0.00000 0.01455 0.01455 2.92470 R7 2.02200 0.01245 0.00000 0.00904 0.00904 2.03103 R8 2.02201 0.00612 0.00000 0.00445 0.00445 2.02645 R9 2.91022 -0.00676 0.00000 -0.00585 -0.00585 2.90438 R10 2.02195 0.01066 0.00000 0.00774 0.00774 2.02969 R11 2.02199 0.00737 0.00000 0.00535 0.00535 2.02734 R12 2.56104 -0.04280 0.00000 -0.02379 -0.02379 2.53725 R13 2.02199 0.00282 0.00000 0.00205 0.00205 2.02404 R14 2.02202 0.00225 0.00000 0.00163 0.00163 2.02366 R15 2.02196 0.00042 0.00000 0.00030 0.00030 2.02226 A1 2.09437 0.01677 0.00000 0.01994 0.01969 2.11406 A2 2.09455 -0.00542 0.00000 -0.00645 -0.00793 2.08662 A3 2.09427 -0.01135 0.00000 -0.01349 -0.01473 2.07954 A4 1.63814 0.12202 0.00000 0.15745 0.15661 1.79475 A5 1.50367 0.14377 0.00000 0.18330 0.18199 1.68566 A6 1.91061 0.02186 0.00000 0.02250 0.02057 1.93118 A7 1.91063 -0.00177 0.00000 0.00363 0.00479 1.91543 A8 1.91063 -0.00887 0.00000 -0.01226 -0.01107 1.89956 A9 1.91072 0.00844 0.00000 0.00459 0.00460 1.91532 A10 1.91065 -0.02276 0.00000 -0.02001 -0.02240 1.88825 A11 1.91056 0.00310 0.00000 0.00154 0.00324 1.91379 A12 1.91063 0.02747 0.00000 0.02850 0.02851 1.93914 A13 1.91063 -0.01044 0.00000 -0.01204 -0.01200 1.89863 A14 1.91065 -0.00502 0.00000 -0.00316 -0.00324 1.90741 A15 1.91064 -0.00861 0.00000 -0.00925 -0.00918 1.90147 A16 1.91061 -0.00649 0.00000 -0.00449 -0.00458 1.90603 A17 1.91063 0.00310 0.00000 0.00044 0.00037 1.91100 A18 2.09438 0.01730 0.00000 0.01743 0.01743 2.11180 A19 2.09441 -0.01238 0.00000 -0.01315 -0.01315 2.08125 A20 2.09440 -0.00491 0.00000 -0.00427 -0.00427 2.09012 A21 2.09441 0.00321 0.00000 0.00382 0.00382 2.09822 A22 2.09441 0.00325 0.00000 0.00387 0.00387 2.09827 A23 2.09437 -0.00646 0.00000 -0.00768 -0.00768 2.08669 A24 3.14181 0.05765 0.00000 0.05119 0.05165 3.19346 D1 2.35440 -0.01063 0.00000 0.00624 0.01360 2.36801 D2 -0.78715 0.05632 0.00000 0.09526 0.09703 -0.69012 D3 1.04864 -0.00940 0.00000 -0.00545 -0.01020 1.03845 D4 -1.04575 0.03334 0.00000 0.05213 0.04823 -0.99753 D5 -3.14010 0.04011 0.00000 0.06700 0.06774 -3.07236 D6 -2.09291 -0.03316 0.00000 -0.04255 -0.04522 -2.13813 D7 2.09588 0.00958 0.00000 0.01503 0.01320 2.10908 D8 0.00154 0.01635 0.00000 0.02990 0.03272 0.03426 D9 -1.30573 -0.00305 0.00000 -0.02154 -0.01729 -1.32302 D10 2.88297 -0.02568 0.00000 -0.04316 -0.03900 2.84397 D11 0.78867 -0.02297 0.00000 -0.03977 -0.03909 0.74958 D12 1.04718 -0.00637 0.00000 -0.00566 -0.00637 1.04082 D13 3.14159 -0.00649 0.00000 -0.00691 -0.00769 3.13391 D14 -1.04719 -0.01216 0.00000 -0.01568 -0.01643 -1.06362 D15 -3.14157 0.01002 0.00000 0.01538 0.01545 -3.12611 D16 -1.04716 0.00990 0.00000 0.01413 0.01413 -1.03303 D17 1.04724 0.00423 0.00000 0.00536 0.00539 1.05263 D18 -1.04721 0.00504 0.00000 0.00783 0.00857 -1.03863 D19 1.04720 0.00492 0.00000 0.00657 0.00725 1.05446 D20 -3.14158 -0.00075 0.00000 -0.00219 -0.00149 3.14012 D21 -1.57080 -0.00567 0.00000 -0.01136 -0.01138 -1.58218 D22 1.57079 -0.00436 0.00000 -0.00855 -0.00857 1.56222 D23 2.61798 -0.00443 0.00000 -0.00840 -0.00838 2.60960 D24 -0.52361 -0.00312 0.00000 -0.00559 -0.00557 -0.52918 D25 0.52360 0.00102 0.00000 -0.00053 -0.00053 0.52307 D26 -2.61800 0.00234 0.00000 0.00229 0.00228 -2.61571 D27 -3.14155 -0.00037 0.00000 -0.00062 -0.00062 3.14102 D28 0.00000 -0.00024 0.00000 -0.00038 -0.00037 -0.00037 D29 0.00005 -0.00168 0.00000 -0.00344 -0.00344 -0.00340 D30 -3.14159 -0.00156 0.00000 -0.00319 -0.00319 3.13840 Item Value Threshold Converged? Maximum Force 0.143765 0.000450 NO RMS Force 0.028037 0.000300 NO Maximum Displacement 0.507672 0.001800 NO RMS Displacement 0.172045 0.001200 NO Predicted change in Energy=-6.232890D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054704 -0.179444 0.006398 2 6 0 -0.186963 0.061178 1.314911 3 6 0 -0.038010 0.027596 2.852618 4 6 0 0.752124 1.261349 3.351478 5 6 0 0.041427 2.567654 2.963362 6 6 0 0.317470 3.187089 1.804558 7 1 0 1.057482 -0.268999 -0.365214 8 1 0 -0.761935 -0.206257 -0.685118 9 1 0 -0.987202 0.852762 1.280013 10 1 0 0.469354 -0.872435 3.148712 11 1 0 -1.014202 0.053725 3.295686 12 1 0 0.831116 1.211946 4.421493 13 1 0 1.733965 1.251837 2.919227 14 1 0 -0.682440 2.988050 3.631555 15 1 0 -0.185581 4.096506 1.546355 16 1 0 1.041501 2.775218 1.132748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352224 0.000000 3 C 2.855246 1.545269 0.000000 4 C 3.708347 2.543599 1.547682 0.000000 5 C 4.036132 3.008650 2.543712 1.536931 0.000000 6 C 3.825698 3.203986 3.347715 2.508060 1.342657 7 H 1.073163 2.116715 3.412113 4.031006 4.489809 8 H 1.070426 2.098149 3.618609 4.554157 4.653104 9 H 1.942450 1.126146 2.013691 2.735537 2.613924 10 H 3.244428 2.159910 1.074777 2.161968 3.471554 11 H 3.466460 2.146590 1.072354 2.140415 2.746749 12 H 4.693809 3.465775 2.149286 1.074063 2.141891 13 H 3.654183 2.771545 2.154785 1.072820 2.144297 14 H 4.870130 3.765490 3.128310 2.262281 1.071074 15 H 4.551148 4.041960 4.275995 3.489395 2.096862 16 H 3.312470 2.984681 3.416537 2.701537 2.096278 6 7 8 9 10 6 C 0.000000 7 H 4.147297 0.000000 8 H 4.344928 1.848392 0.000000 9 H 2.725143 2.854094 2.243659 0.000000 10 H 4.278967 3.613545 4.081436 2.930852 0.000000 11 H 3.716825 4.218793 3.997253 2.168439 1.755082 12 H 3.318640 5.015675 5.534129 3.647490 2.468903 13 H 2.644645 3.682136 4.620266 3.201723 2.482828 14 H 2.092213 5.441495 5.370622 3.190938 4.057476 15 H 1.070872 4.925133 4.881129 3.351927 5.261831 16 H 1.070135 3.392845 3.930167 2.798779 4.206761 11 12 13 14 15 11 H 0.000000 12 H 2.452369 0.000000 13 H 3.021525 1.753149 0.000000 14 H 2.972060 2.463615 3.059553 0.000000 15 H 4.482282 4.197711 3.696157 2.413215 0.000000 16 H 4.038656 3.647455 2.447796 3.043240 1.850028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318759 -0.754460 0.141480 2 6 0 -1.341690 0.105733 -0.224463 3 6 0 -0.400193 1.330963 -0.208590 4 6 0 0.942722 0.978504 0.475275 5 6 0 1.654263 -0.168033 -0.260469 6 6 0 1.443129 -1.448034 0.085575 7 1 0 -2.527123 -0.949772 1.175945 8 1 0 -2.843535 -1.307900 -0.609604 9 1 0 -0.820141 -0.447053 -1.055498 10 1 0 -0.871018 2.143951 0.313446 11 1 0 -0.194463 1.622648 -1.219796 12 1 0 1.575323 1.846420 0.463029 13 1 0 0.757163 0.685076 1.490367 14 1 0 2.329893 0.062224 -1.059033 15 1 0 1.945167 -2.237193 -0.435917 16 1 0 0.771910 -1.686435 0.884210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9972441 2.5313224 1.8530295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1922535805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.602843436 A.U. after 15 cycles Convg = 0.3263D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043104466 -0.009133272 0.043721179 2 6 -0.078812454 0.070193290 -0.018304815 3 6 0.050623632 -0.011579903 -0.019512957 4 6 -0.015794495 0.013093961 -0.003077823 5 6 0.020459381 0.006430712 -0.031162062 6 6 -0.009691774 -0.012037008 0.036045181 7 1 -0.000459565 -0.032637452 -0.005863004 8 1 0.002266447 0.024576723 -0.004871751 9 1 -0.016178443 -0.039989230 -0.001693312 10 1 0.003375796 -0.004824500 0.007119837 11 1 -0.007760727 -0.004398321 -0.004228923 12 1 0.003122527 -0.000945688 0.007602742 13 1 0.006232659 -0.000647348 -0.000873285 14 1 -0.002019168 -0.002364252 0.003194536 15 1 0.001021877 0.001201747 -0.004598630 16 1 0.000509842 0.003060541 -0.003496914 ------------------------------------------------------------------- Cartesian Forces: Max 0.078812454 RMS 0.023164576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104409397 RMS 0.022141085 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.84D-01 RLast= 2.99D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.868 Quartic linear search produced a step of 1.41819. Iteration 1 RMS(Cart)= 0.17482305 RMS(Int)= 0.01977567 Iteration 2 RMS(Cart)= 0.07245574 RMS(Int)= 0.00520274 Iteration 3 RMS(Cart)= 0.00424251 RMS(Int)= 0.00470727 Iteration 4 RMS(Cart)= 0.00005641 RMS(Int)= 0.00470725 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00470725 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00470725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55533 -0.02150 -0.00786 0.00000 -0.00880 2.54653 R2 2.02798 0.00432 0.00850 0.00000 0.00850 2.03649 R3 2.02281 0.00080 0.00148 0.00000 0.00148 2.02429 R4 2.92014 -0.00723 0.01412 0.00000 0.01494 2.93508 R5 2.12811 -0.01656 -0.00727 0.00000 -0.00727 2.12084 R6 2.92470 0.00934 0.02064 0.00000 0.02064 2.94533 R7 2.03103 0.00760 0.01282 0.00000 0.01282 2.04385 R8 2.02645 0.00521 0.00630 0.00000 0.00630 2.03276 R9 2.90438 -0.00790 -0.00829 0.00000 -0.00829 2.89609 R10 2.02969 0.00785 0.01097 0.00000 0.01097 2.04066 R11 2.02734 0.00606 0.00758 0.00000 0.00758 2.03492 R12 2.53725 -0.02939 -0.03373 0.00000 -0.03373 2.50352 R13 2.02404 0.00243 0.00290 0.00000 0.00290 2.02694 R14 2.02366 0.00165 0.00231 0.00000 0.00231 2.02597 R15 2.02226 0.00136 0.00043 0.00000 0.00043 2.02269 A1 2.11406 0.00952 0.02792 0.00000 0.02996 2.14401 A2 2.08662 -0.00580 -0.01125 0.00000 -0.01620 2.07042 A3 2.07954 -0.00628 -0.02089 0.00000 -0.02483 2.05471 A4 1.79475 0.09766 0.22210 0.00000 0.21898 2.01374 A5 1.68566 0.10441 0.25810 0.00000 0.25174 1.93739 A6 1.93118 0.00997 0.02918 0.00000 0.02067 1.95185 A7 1.91543 0.00149 0.00680 0.00000 0.01275 1.92817 A8 1.89956 -0.00937 -0.01570 0.00000 -0.01211 1.88745 A9 1.91532 0.00782 0.00653 0.00000 0.00377 1.91910 A10 1.88825 -0.01422 -0.03177 0.00000 -0.03673 1.85152 A11 1.91379 0.00399 0.00459 0.00000 0.01027 1.92407 A12 1.93914 0.01142 0.04043 0.00000 0.04044 1.97959 A13 1.89863 -0.00429 -0.01702 0.00000 -0.01688 1.88175 A14 1.90741 -0.00171 -0.00459 0.00000 -0.00487 1.90254 A15 1.90147 -0.00333 -0.01301 0.00000 -0.01276 1.88871 A16 1.90603 -0.00240 -0.00649 0.00000 -0.00680 1.89923 A17 1.91100 0.00022 0.00052 0.00000 0.00026 1.91126 A18 2.11180 0.01263 0.02471 0.00000 0.02471 2.13651 A19 2.08125 -0.00987 -0.01866 0.00000 -0.01866 2.06260 A20 2.09012 -0.00276 -0.00606 0.00000 -0.00607 2.08406 A21 2.09822 0.00309 0.00541 0.00000 0.00541 2.10363 A22 2.09827 0.00296 0.00548 0.00000 0.00548 2.10376 A23 2.08669 -0.00605 -0.01089 0.00000 -0.01089 2.07580 A24 3.19346 0.06255 0.07324 0.00000 0.07511 3.26856 D1 2.36801 0.01027 0.01929 0.00000 0.04049 2.40849 D2 -0.69012 0.04643 0.13761 0.00000 0.14053 -0.54959 D3 1.03845 -0.00977 -0.01446 0.00000 -0.02602 1.01242 D4 -0.99753 0.02443 0.06839 0.00000 0.05374 -0.94379 D5 -3.07236 0.03332 0.09607 0.00000 0.09752 -2.97483 D6 -2.13813 -0.02656 -0.06413 0.00000 -0.06830 -2.20643 D7 2.10908 0.00764 0.01872 0.00000 0.01146 2.12054 D8 0.03426 0.01653 0.04640 0.00000 0.05524 0.08950 D9 -1.32302 -0.00264 -0.02452 0.00000 -0.01488 -1.33790 D10 2.84397 -0.01986 -0.05530 0.00000 -0.04239 2.80158 D11 0.74958 -0.01988 -0.05543 0.00000 -0.05512 0.69446 D12 1.04082 -0.00769 -0.00903 0.00000 -0.01087 1.02995 D13 3.13391 -0.00753 -0.01090 0.00000 -0.01298 3.12092 D14 -1.06362 -0.01083 -0.02330 0.00000 -0.02528 -1.08889 D15 -3.12611 0.00578 0.02192 0.00000 0.02173 -3.10438 D16 -1.03303 0.00594 0.02004 0.00000 0.01962 -1.01341 D17 1.05263 0.00264 0.00765 0.00000 0.00732 1.05996 D18 -1.03863 0.00663 0.01216 0.00000 0.01457 -1.02407 D19 1.05446 0.00679 0.01029 0.00000 0.01245 1.06691 D20 3.14012 0.00350 -0.00211 0.00000 0.00016 3.14028 D21 -1.58218 -0.00301 -0.01614 0.00000 -0.01619 -1.59837 D22 1.56222 -0.00254 -0.01216 0.00000 -0.01223 1.54999 D23 2.60960 -0.00262 -0.01188 0.00000 -0.01180 2.59781 D24 -0.52918 -0.00215 -0.00790 0.00000 -0.00783 -0.53701 D25 0.52307 0.00053 -0.00075 0.00000 -0.00075 0.52233 D26 -2.61571 0.00099 0.00324 0.00000 0.00322 -2.61250 D27 3.14102 -0.00038 -0.00088 0.00000 -0.00087 3.14015 D28 -0.00037 -0.00010 -0.00053 0.00000 -0.00051 -0.00088 D29 -0.00340 -0.00087 -0.00488 0.00000 -0.00490 -0.00829 D30 3.13840 -0.00059 -0.00453 0.00000 -0.00454 3.13386 Item Value Threshold Converged? Maximum Force 0.104409 0.000450 NO RMS Force 0.022141 0.000300 NO Maximum Displacement 0.759282 0.001800 NO RMS Displacement 0.232598 0.001200 NO Predicted change in Energy=-6.057456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119864 -0.356322 0.132652 2 6 0 -0.446429 0.150727 1.245375 3 6 0 -0.094461 0.050767 2.754838 4 6 0 0.778133 1.252646 3.227395 5 6 0 0.106212 2.613683 3.015754 6 6 0 0.277349 3.326151 1.912026 7 1 0 1.181768 -0.512810 0.036581 8 1 0 -0.480319 -0.455669 -0.749049 9 1 0 -1.258160 0.905809 1.070724 10 1 0 0.415181 -0.880052 2.963669 11 1 0 -1.009933 0.108014 3.316748 12 1 0 0.965885 1.129499 4.283663 13 1 0 1.712447 1.239564 2.692179 14 1 0 -0.518683 2.997244 3.798622 15 1 0 -0.208695 4.274572 1.795190 16 1 0 0.902650 2.963954 1.122415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.662240 1.553175 0.000000 4 C 3.549582 2.577243 1.558603 0.000000 5 C 4.139251 3.083149 2.583967 1.532544 0.000000 6 C 4.092869 3.324394 3.402457 2.506073 1.324807 7 H 1.077663 2.133657 3.055374 3.668931 4.450535 8 H 1.071208 2.084848 3.561263 4.507122 4.892718 9 H 2.090910 1.122301 2.218453 2.986305 2.926003 10 H 2.894160 2.181149 1.081559 2.179377 3.507757 11 H 3.410355 2.147079 1.075690 2.124935 2.759485 12 H 4.489355 3.490533 2.150651 1.079870 2.132940 13 H 3.410916 2.817721 2.163811 1.076833 2.138433 14 H 5.009340 3.824520 3.154548 2.247588 1.072611 15 H 4.931244 4.167123 4.332955 3.486700 2.085065 16 H 3.551988 3.122400 3.485068 2.715699 2.083684 6 7 8 9 10 6 C 0.000000 7 H 4.367252 0.000000 8 H 4.685888 1.839297 0.000000 9 H 2.987245 3.005858 2.402131 0.000000 10 H 4.337867 3.048011 3.842694 3.093963 0.000000 11 H 3.739885 3.993555 4.138712 2.396397 1.769714 12 H 3.305151 4.558672 5.471056 3.914000 2.466567 13 H 2.649904 3.225622 4.418607 3.400737 2.499875 14 H 2.073907 5.418945 5.710113 3.516014 4.074637 15 H 1.072097 5.286315 5.377928 3.602055 5.322096 16 H 1.070362 3.653058 4.136279 2.984583 4.290014 11 12 13 14 15 11 H 0.000000 12 H 2.425327 0.000000 13 H 3.013610 1.761332 0.000000 14 H 2.970047 2.434682 3.048211 0.000000 15 H 4.507475 4.178950 3.702249 2.396122 0.000000 16 H 4.077925 3.655505 2.468492 3.030409 1.845382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316588 -0.752951 0.253359 2 6 0 -1.341456 -0.143781 -0.449470 3 6 0 -0.572989 1.192481 -0.259161 4 6 0 0.767235 0.986042 0.509230 5 6 0 1.726508 0.015934 -0.188895 6 6 0 1.737807 -1.282792 0.072440 7 1 0 -2.401488 -0.673827 1.324755 8 1 0 -2.933499 -1.474041 -0.243567 9 1 0 -0.880800 -0.759899 -1.266631 10 1 0 -1.189627 1.912769 0.261138 11 1 0 -0.304535 1.565914 -1.231575 12 1 0 1.255178 1.946294 0.586342 13 1 0 0.551876 0.611881 1.495736 14 1 0 2.414086 0.414183 -0.909401 15 1 0 2.421257 -1.934508 -0.435059 16 1 0 1.064439 -1.698363 0.793239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4437656 2.3233094 1.8270923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2042431542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.655542592 A.U. after 14 cycles Convg = 0.5293D-08 -V/T = 2.0026 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002346563 0.019766488 0.031794523 2 6 -0.013333003 0.023274420 -0.010969293 3 6 0.016282926 0.017799187 -0.026487077 4 6 -0.007461552 0.007457754 0.001295728 5 6 0.007325442 -0.004252013 -0.013803906 6 6 -0.003580639 -0.005322487 0.015494696 7 1 -0.005040142 -0.028176221 0.007365090 8 1 0.005747354 0.016226415 -0.008381891 9 1 0.000351596 -0.039061398 0.006097358 10 1 -0.000420707 -0.000079635 0.000259798 11 1 -0.007199932 -0.006987819 -0.000747975 12 1 0.005032416 -0.000957623 0.003008325 13 1 0.004625711 -0.000869409 -0.000056876 14 1 -0.001754752 -0.002596966 0.002575233 15 1 0.001154214 0.001127240 -0.003824424 16 1 0.000617628 0.002652067 -0.003619309 ------------------------------------------------------------------- Cartesian Forces: Max 0.039061398 RMS 0.012250224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040474737 RMS 0.011179312 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00232 0.00237 0.00237 0.00707 0.01228 Eigenvalues --- 0.01508 0.02681 0.02681 0.03502 0.03962 Eigenvalues --- 0.04833 0.05358 0.07947 0.09252 0.11947 Eigenvalues --- 0.12801 0.14874 0.15699 0.15937 0.15976 Eigenvalues --- 0.16000 0.16000 0.20450 0.20879 0.21875 Eigenvalues --- 0.22281 0.25804 0.28436 0.28509 0.29232 Eigenvalues --- 0.33638 0.37099 0.37229 0.37231 0.37231 Eigenvalues --- 0.37231 0.37233 0.37233 0.37243 0.37648 Eigenvalues --- 0.52929 0.549951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93721406D-02. Quartic linear search produced a step of 0.46004. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.14872735 RMS(Int)= 0.01578582 Iteration 2 RMS(Cart)= 0.02317596 RMS(Int)= 0.00328326 Iteration 3 RMS(Cart)= 0.00062388 RMS(Int)= 0.00326277 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00326277 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00326277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54653 -0.03052 -0.00405 -0.03477 -0.03912 2.50742 R2 2.03649 -0.00153 0.00391 -0.00547 -0.00156 2.03493 R3 2.02429 0.00217 0.00068 0.00396 0.00464 2.02893 R4 2.93508 -0.02109 0.00687 -0.04969 -0.04256 2.89252 R5 2.12084 -0.02748 -0.00334 -0.05486 -0.05820 2.06264 R6 2.94533 0.00153 0.00949 -0.00292 0.00658 2.95191 R7 2.04385 -0.00008 0.00590 -0.00435 0.00154 2.04539 R8 2.03276 0.00536 0.00290 0.00795 0.01085 2.04361 R9 2.89609 -0.00866 -0.00381 -0.01647 -0.02028 2.87581 R10 2.04066 0.00393 0.00505 0.00359 0.00864 2.04929 R11 2.03492 0.00405 0.00349 0.00482 0.00831 2.04323 R12 2.50352 -0.00777 -0.01552 -0.00020 -0.01571 2.48781 R13 2.02694 0.00197 0.00134 0.00264 0.00397 2.03091 R14 2.02597 0.00089 0.00106 0.00089 0.00195 2.02792 R15 2.02269 0.00213 0.00020 0.00354 0.00374 2.02643 A1 2.14401 -0.00164 0.01378 -0.01511 -0.00396 2.14005 A2 2.07042 0.00585 -0.00745 0.03504 0.02780 2.09822 A3 2.05471 -0.00303 -0.01142 0.00446 -0.01065 2.04407 A4 2.01374 0.03327 0.10074 0.00841 0.11475 2.12849 A5 1.93739 0.03167 0.11581 -0.00812 0.11435 2.05175 A6 1.95185 0.00653 0.00951 0.01401 0.02569 1.97754 A7 1.92817 -0.00227 0.00587 -0.02357 -0.01718 1.91100 A8 1.88745 -0.00707 -0.00557 -0.01891 -0.02501 1.86244 A9 1.91910 0.00129 0.00174 0.00169 -0.00155 1.91755 A10 1.85152 0.00029 -0.01690 0.03380 0.01800 1.86952 A11 1.92407 0.00120 0.00473 -0.00529 0.00048 1.92455 A12 1.97959 -0.00498 0.01861 -0.02648 -0.00786 1.97172 A13 1.88175 0.00146 -0.00777 0.01070 0.00299 1.88474 A14 1.90254 0.00196 -0.00224 0.00634 0.00404 1.90658 A15 1.88871 0.00196 -0.00587 0.01185 0.00606 1.89477 A16 1.89923 0.00217 -0.00313 0.00848 0.00527 1.90450 A17 1.91126 -0.00265 0.00012 -0.01097 -0.01092 1.90034 A18 2.13651 0.00697 0.01137 0.01038 0.02175 2.15826 A19 2.06260 -0.00673 -0.00858 -0.01422 -0.02281 2.03978 A20 2.08406 -0.00024 -0.00279 0.00387 0.00108 2.08513 A21 2.10363 0.00278 0.00249 0.00769 0.01018 2.11382 A22 2.10376 0.00265 0.00252 0.00729 0.00981 2.11356 A23 2.07580 -0.00543 -0.00501 -0.01498 -0.01999 2.05581 A24 3.26856 0.04047 0.03455 0.06815 0.09340 3.36196 D1 2.40849 0.02791 0.01863 0.27154 0.29807 2.70656 D2 -0.54959 0.02056 0.06465 0.11297 0.16014 -0.38945 D3 1.01242 0.00030 -0.01197 0.08383 0.07344 1.08586 D4 -0.94379 0.01088 0.02472 0.09134 0.10879 -0.83500 D5 -2.97483 0.01602 0.04487 0.08152 0.12280 -2.85203 D6 -2.20643 -0.00569 -0.03142 0.04190 0.01833 -2.18810 D7 2.12054 0.00488 0.00527 0.04941 0.05368 2.17422 D8 0.08950 0.01003 0.02541 0.03958 0.06769 0.15719 D9 -1.33790 -0.01000 -0.00685 -0.13834 -0.14700 -1.48491 D10 2.80158 -0.01461 -0.01950 -0.13345 -0.15050 2.65109 D11 0.69446 -0.01027 -0.02536 -0.10085 -0.12620 0.56827 D12 1.02995 -0.00193 -0.00500 0.00801 0.00389 1.03384 D13 3.12092 -0.00156 -0.00597 0.01379 0.00865 3.12957 D14 -1.08889 -0.00280 -0.01163 0.01031 -0.00047 -1.08936 D15 -3.10438 0.00062 0.01000 -0.01127 -0.00138 -3.10577 D16 -1.01341 0.00100 0.00902 -0.00548 0.00337 -1.01005 D17 1.05996 -0.00024 0.00337 -0.00896 -0.00575 1.05421 D18 -1.02407 0.00290 0.00670 0.00284 0.00887 -1.01519 D19 1.06691 0.00328 0.00573 0.00863 0.01362 1.08053 D20 3.14028 0.00204 0.00007 0.00514 0.00451 -3.13840 D21 -1.59837 -0.00112 -0.00745 -0.00129 -0.00876 -1.60714 D22 1.54999 -0.00121 -0.00563 -0.00634 -0.01198 1.53801 D23 2.59781 -0.00119 -0.00543 -0.00632 -0.01173 2.58608 D24 -0.53701 -0.00128 -0.00360 -0.01137 -0.01494 -0.55196 D25 0.52233 -0.00037 -0.00034 -0.00473 -0.00509 0.51724 D26 -2.61250 -0.00046 0.00148 -0.00978 -0.00830 -2.62080 D27 3.14015 -0.00018 -0.00040 -0.00129 -0.00170 3.13845 D28 -0.00088 -0.00020 -0.00024 -0.00264 -0.00289 -0.00377 D29 -0.00829 -0.00011 -0.00225 0.00376 0.00151 -0.00678 D30 3.13386 -0.00013 -0.00209 0.00240 0.00032 3.13418 Item Value Threshold Converged? Maximum Force 0.040475 0.000450 NO RMS Force 0.011179 0.000300 NO Maximum Displacement 0.760989 0.001800 NO RMS Displacement 0.162706 0.001200 NO Predicted change in Energy=-2.998211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170588 -0.278974 0.276634 2 6 0 -0.615886 0.167326 1.247641 3 6 0 -0.145221 0.062307 2.700345 4 6 0 0.804012 1.226805 3.128136 5 6 0 0.160457 2.598893 2.989857 6 6 0 0.259543 3.345865 1.910337 7 1 0 1.202627 -0.539786 0.439278 8 1 0 -0.200672 -0.354030 -0.727999 9 1 0 -1.489667 0.788825 1.043617 10 1 0 0.348092 -0.889057 2.852282 11 1 0 -1.029522 0.128836 3.319282 12 1 0 1.073042 1.074863 4.167629 13 1 0 1.701524 1.194295 2.526077 14 1 0 -0.398793 2.960359 3.833415 15 1 0 -0.213941 4.307354 1.855943 16 1 0 0.816627 3.013894 1.056307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326868 0.000000 3 C 2.467910 1.530655 0.000000 4 C 3.286284 2.583577 1.562084 0.000000 5 C 3.955224 3.090395 2.571288 1.521811 0.000000 6 C 3.976978 3.362834 3.401427 2.503976 1.316491 7 H 1.076839 2.111977 2.700302 3.241865 4.176466 8 H 1.073664 2.085034 3.453976 4.286981 4.761577 9 H 2.117759 1.091503 2.253910 3.130177 3.128434 10 H 2.652860 2.149435 1.082375 2.181933 3.495701 11 H 3.296101 2.112883 1.081433 2.145675 2.761476 12 H 4.217481 3.493199 2.159249 1.084440 2.131344 13 H 3.094234 2.838919 2.173071 1.081231 2.136089 14 H 4.844395 3.812400 3.121995 2.224718 1.074714 15 H 4.865849 4.203740 4.328760 3.484894 2.084413 16 H 3.445031 3.192437 3.512817 2.736114 2.083603 6 7 8 9 10 6 C 0.000000 7 H 4.260482 0.000000 8 H 4.567476 1.834746 0.000000 9 H 3.217047 3.062496 2.471082 0.000000 10 H 4.339316 2.583564 3.661394 3.076347 0.000000 11 H 3.741135 3.704588 4.159403 2.413705 1.775392 12 H 3.303725 4.065032 5.256544 4.050771 2.472382 13 H 2.662273 2.758743 4.074883 3.542004 2.505703 14 H 2.068877 5.131834 5.641890 3.699802 4.042086 15 H 1.073130 5.244842 5.329675 3.829803 5.320833 16 H 1.072340 3.627446 3.944814 3.204697 4.321814 11 12 13 14 15 11 H 0.000000 12 H 2.456712 0.000000 13 H 3.036938 1.761803 0.000000 14 H 2.946128 2.415179 3.039646 0.000000 15 H 4.501838 4.177226 3.716077 2.399784 0.000000 16 H 4.105226 3.675040 2.500842 3.031904 1.836989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.124232 -0.788084 0.345180 2 6 0 -1.345346 -0.242534 -0.580180 3 6 0 -0.675192 1.103951 -0.295968 4 6 0 0.642222 0.975695 0.533536 5 6 0 1.694175 0.115613 -0.151710 6 6 0 1.822438 -1.179042 0.049703 7 1 0 -2.161514 -0.426949 1.358971 8 1 0 -2.720325 -1.649644 0.110356 9 1 0 -0.999477 -0.805283 -1.449126 10 1 0 -1.372167 1.752790 0.218589 11 1 0 -0.407721 1.526672 -1.254751 12 1 0 1.048148 1.971514 0.673460 13 1 0 0.413852 0.551728 1.501605 14 1 0 2.361177 0.613563 -0.831536 15 1 0 2.578036 -1.747072 -0.458254 16 1 0 1.175607 -1.700920 0.727322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5741576 2.3968722 1.9324594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6493407919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.678411104 A.U. after 13 cycles Convg = 0.8729D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017215993 0.006320398 -0.002699406 2 6 0.026983135 0.011907522 0.001041430 3 6 -0.010185685 0.018530658 -0.004462895 4 6 -0.004712665 0.002804457 -0.000707034 5 6 0.001966712 -0.004952875 -0.001900173 6 6 -0.000400128 0.000067481 0.003424178 7 1 -0.006089290 -0.013650687 0.003114470 8 1 0.006409475 0.008793525 -0.004104416 9 1 0.000927641 -0.022289332 0.001969010 10 1 -0.001515889 0.000832207 0.001687609 11 1 0.000133539 -0.006298396 0.006105263 12 1 0.003140212 -0.001057657 -0.000435556 13 1 0.001561241 -0.001516219 -0.000060395 14 1 -0.001518187 -0.001695082 0.000970065 15 1 0.000435031 0.000424006 -0.002230980 16 1 0.000080851 0.001779994 -0.001711170 ------------------------------------------------------------------- Cartesian Forces: Max 0.026983135 RMS 0.007558544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019012137 RMS 0.005008133 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.63D-01 RLast= 5.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00236 0.00237 0.00530 0.01243 Eigenvalues --- 0.02083 0.02681 0.02682 0.03396 0.03983 Eigenvalues --- 0.04867 0.05346 0.07932 0.09199 0.12099 Eigenvalues --- 0.12769 0.14723 0.15749 0.15864 0.15996 Eigenvalues --- 0.16000 0.16005 0.19376 0.20751 0.21815 Eigenvalues --- 0.22707 0.28220 0.28440 0.29059 0.30258 Eigenvalues --- 0.36841 0.37067 0.37229 0.37231 0.37231 Eigenvalues --- 0.37232 0.37233 0.37240 0.37247 0.40568 Eigenvalues --- 0.52739 0.549141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49786869D-02. Quartic linear search produced a step of 0.14537. Iteration 1 RMS(Cart)= 0.07076353 RMS(Int)= 0.01413939 Iteration 2 RMS(Cart)= 0.01731417 RMS(Int)= 0.00160821 Iteration 3 RMS(Cart)= 0.00050705 RMS(Int)= 0.00158054 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00158054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50742 -0.00810 -0.00569 0.00187 -0.00379 2.50363 R2 2.03493 -0.00206 -0.00023 -0.00280 -0.00302 2.03191 R3 2.02893 0.00101 0.00067 0.00032 0.00099 2.02993 R4 2.89252 -0.00310 -0.00619 0.01104 0.00483 2.89735 R5 2.06264 -0.01380 -0.00846 -0.01807 -0.02653 2.03611 R6 2.95191 -0.00348 0.00096 -0.01100 -0.01004 2.94187 R7 2.04539 -0.00119 0.00022 -0.00091 -0.00068 2.04471 R8 2.04361 0.00300 0.00158 0.00384 0.00542 2.04903 R9 2.87581 -0.00405 -0.00295 -0.00612 -0.00907 2.86673 R10 2.04929 0.00051 0.00126 -0.00046 0.00079 2.05009 R11 2.04323 0.00138 0.00121 0.00131 0.00252 2.04575 R12 2.48781 0.00172 -0.00228 0.00381 0.00152 2.48933 R13 2.03091 0.00098 0.00058 0.00131 0.00188 2.03280 R14 2.02792 0.00030 0.00028 0.00035 0.00063 2.02855 R15 2.02643 0.00085 0.00054 0.00063 0.00118 2.02761 A1 2.14005 -0.00518 -0.00058 -0.01150 -0.01896 2.12109 A2 2.09822 0.00886 0.00404 0.03301 0.02995 2.12817 A3 2.04407 -0.00316 -0.00155 -0.01380 -0.02245 2.02161 A4 2.12849 -0.01901 0.01668 -0.08956 -0.07313 2.05535 A5 2.05175 -0.01668 0.01662 -0.08047 -0.06411 1.98763 A6 1.97754 0.00272 0.00373 0.00802 0.01145 1.98899 A7 1.91100 -0.00319 -0.00250 -0.00813 -0.01049 1.90051 A8 1.86244 0.00259 -0.00364 0.05327 0.04893 1.91136 A9 1.91755 -0.00108 -0.00023 -0.01563 -0.01611 1.90144 A10 1.86952 0.00287 0.00262 0.00779 0.00958 1.87910 A11 1.92455 -0.00387 0.00007 -0.04522 -0.04510 1.87945 A12 1.97172 -0.00428 -0.00114 -0.00273 -0.00389 1.96784 A13 1.88474 0.00088 0.00043 -0.00677 -0.00634 1.87840 A14 1.90658 0.00086 0.00059 0.00149 0.00204 1.90862 A15 1.89477 0.00182 0.00088 0.00331 0.00417 1.89894 A16 1.90450 0.00246 0.00077 0.01615 0.01690 1.92140 A17 1.90034 -0.00174 -0.00159 -0.01225 -0.01388 1.88646 A18 2.15826 0.00330 0.00316 0.01012 0.01328 2.17154 A19 2.03978 -0.00326 -0.00332 -0.01048 -0.01380 2.02598 A20 2.08513 -0.00003 0.00016 0.00038 0.00053 2.08566 A21 2.11382 0.00151 0.00148 0.00551 0.00699 2.12080 A22 2.11356 0.00158 0.00143 0.00605 0.00747 2.12103 A23 2.05581 -0.00310 -0.00291 -0.01155 -0.01446 2.04134 A24 3.36196 -0.00437 0.01358 -0.03979 -0.02489 3.33707 D1 2.70656 0.01438 0.04333 0.31100 0.35171 3.05827 D2 -0.38945 0.00046 0.02328 0.10454 0.13114 -0.25832 D3 1.08586 0.00759 0.01068 0.16593 0.17748 1.26334 D4 -0.83500 0.00455 0.01581 0.15746 0.17373 -0.66126 D5 -2.85203 0.00180 0.01785 0.13790 0.15633 -2.69571 D6 -2.18810 0.00635 0.00266 0.12933 0.13178 -2.05632 D7 2.17422 0.00331 0.00780 0.12087 0.12804 2.30226 D8 0.15719 0.00056 0.00984 0.10130 0.11063 0.26782 D9 -1.48491 -0.00817 -0.02137 -0.13016 -0.15225 -1.63716 D10 2.65109 -0.00631 -0.02188 -0.10950 -0.13159 2.51950 D11 0.56827 -0.00146 -0.01834 -0.08180 -0.09971 0.46856 D12 1.03384 0.00385 0.00057 0.06484 0.06557 1.09942 D13 3.12957 0.00407 0.00126 0.06269 0.06412 -3.08950 D14 -1.08936 0.00297 -0.00007 0.04499 0.04511 -1.04425 D15 -3.10577 0.00084 -0.00020 0.04830 0.04802 -3.05775 D16 -1.01005 0.00106 0.00049 0.04616 0.04657 -0.96348 D17 1.05421 -0.00005 -0.00084 0.02846 0.02756 1.08177 D18 -1.01519 -0.00273 0.00129 -0.01023 -0.00905 -1.02424 D19 1.08053 -0.00251 0.00198 -0.01238 -0.01050 1.07003 D20 -3.13840 -0.00361 0.00066 -0.03008 -0.02951 3.11528 D21 -1.60714 -0.00080 -0.00127 -0.05661 -0.05791 -1.66505 D22 1.53801 -0.00112 -0.00174 -0.06287 -0.06462 1.47339 D23 2.58608 -0.00046 -0.00170 -0.04864 -0.05035 2.53574 D24 -0.55196 -0.00078 -0.00217 -0.05491 -0.05706 -0.60901 D25 0.51724 -0.00082 -0.00074 -0.04503 -0.04578 0.47146 D26 -2.62080 -0.00113 -0.00121 -0.05130 -0.05249 -2.67329 D27 3.13845 -0.00041 -0.00025 -0.01184 -0.01211 3.12635 D28 -0.00377 -0.00033 -0.00042 -0.00769 -0.00813 -0.01190 D29 -0.00678 -0.00009 0.00022 -0.00544 -0.00521 -0.01199 D30 3.13418 -0.00001 0.00005 -0.00129 -0.00123 3.13295 Item Value Threshold Converged? Maximum Force 0.019012 0.000450 NO RMS Force 0.005008 0.000300 NO Maximum Displacement 0.353403 0.001800 NO RMS Displacement 0.083887 0.001200 NO Predicted change in Energy=-1.142645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176152 -0.227977 0.213058 2 6 0 -0.568960 0.093983 1.260153 3 6 0 -0.152170 0.077935 2.735541 4 6 0 0.798902 1.243352 3.136539 5 6 0 0.154522 2.607482 2.977661 6 6 0 0.287887 3.374803 1.915255 7 1 0 1.150675 -0.667009 0.330079 8 1 0 -0.214074 -0.214656 -0.787657 9 1 0 -1.501168 0.601812 1.075690 10 1 0 0.335381 -0.863530 2.951627 11 1 0 -1.034804 0.143189 3.361965 12 1 0 1.068999 1.103401 4.177874 13 1 0 1.703472 1.188188 2.544379 14 1 0 -0.448612 2.944519 3.802154 15 1 0 -0.201200 4.327900 1.846524 16 1 0 0.887807 3.074385 1.077940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324862 0.000000 3 C 2.562089 1.533213 0.000000 4 C 3.331571 2.590930 1.556770 0.000000 5 C 3.960218 3.129047 2.559548 1.517010 0.000000 6 C 3.986224 3.453567 3.425763 2.509134 1.317298 7 H 1.075239 2.097926 2.835241 3.413128 4.327159 8 H 1.074190 2.101126 3.535869 4.307113 4.719952 9 H 2.060604 1.077464 2.202124 3.154203 3.222036 10 H 2.815855 2.143769 1.082015 2.165178 3.475818 11 H 3.394082 2.153380 1.084300 2.150267 2.763137 12 H 4.276624 3.494986 2.150153 1.084858 2.130502 13 H 3.126226 2.830277 2.170855 1.082564 2.145081 14 H 4.830805 3.821231 3.072921 2.212081 1.075711 15 H 4.854547 4.290120 4.342229 3.489811 2.089461 16 H 3.487129 3.322373 3.578813 2.756522 2.089173 6 7 8 9 10 6 C 0.000000 7 H 4.426447 0.000000 8 H 4.521274 1.821125 0.000000 9 H 3.405153 3.032840 2.407342 0.000000 10 H 4.363460 2.752424 3.834734 3.006540 0.000000 11 H 3.779657 3.824274 4.245116 2.378000 1.749076 12 H 3.299826 4.236337 5.295286 4.059667 2.431192 13 H 2.679732 2.941168 4.092361 3.573598 2.499414 14 H 2.070740 5.258912 5.576896 3.745632 3.979859 15 H 1.073464 5.392244 5.251085 4.020925 5.334802 16 H 1.072963 3.824451 3.938577 3.438142 4.395799 11 12 13 14 15 11 H 0.000000 12 H 2.452284 0.000000 13 H 3.042799 1.754438 0.000000 14 H 2.895658 2.415373 3.049289 0.000000 15 H 4.528053 4.176840 3.737990 2.408203 0.000000 16 H 4.183910 3.677934 2.524577 3.037140 1.829743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.121212 -0.860604 0.320698 2 6 0 -1.404375 -0.156362 -0.542695 3 6 0 -0.641160 1.145322 -0.270917 4 6 0 0.664148 0.952175 0.555157 5 6 0 1.691132 0.096573 -0.162176 6 6 0 1.839264 -1.199479 0.021076 7 1 0 -2.336501 -0.490196 1.306896 8 1 0 -2.648350 -1.750080 0.029422 9 1 0 -1.158736 -0.617467 -1.485019 10 1 0 -1.292513 1.829779 0.256353 11 1 0 -0.369033 1.608969 -1.212557 12 1 0 1.089431 1.934436 0.731834 13 1 0 0.420078 0.514102 1.514566 14 1 0 2.325763 0.608252 -0.864018 15 1 0 2.573601 -1.762739 -0.522810 16 1 0 1.229472 -1.740806 0.718477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4344278 2.3712090 1.8922919 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6356380481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685563311 A.U. after 11 cycles Convg = 0.6034D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006282262 -0.017493728 0.014381305 2 6 0.006168890 0.025838502 -0.002146311 3 6 -0.000148819 -0.003630427 -0.008366406 4 6 -0.001554951 0.002422672 -0.002473018 5 6 0.001247590 -0.001808578 -0.001855842 6 6 -0.000022745 -0.000864651 0.002618814 7 1 0.001200528 0.000745014 -0.000364206 8 1 0.001593309 0.007282307 0.000477777 9 1 -0.003336650 -0.007920320 -0.000125595 10 1 0.001884674 -0.001165130 0.001936983 11 1 -0.001144515 -0.002172274 -0.001810189 12 1 0.001728641 -0.000424338 0.000000219 13 1 -0.000179742 -0.000359942 -0.000814192 14 1 -0.001521625 -0.001139080 0.000052304 15 1 0.000326398 0.000206389 -0.000697086 16 1 0.000041278 0.000483586 -0.000814556 ------------------------------------------------------------------- Cartesian Forces: Max 0.025838502 RMS 0.005655026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019181176 RMS 0.004388959 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 6.26D-01 RLast= 6.15D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00234 0.00237 0.00241 0.00578 0.01250 Eigenvalues --- 0.02681 0.02682 0.02980 0.03344 0.03973 Eigenvalues --- 0.04888 0.05357 0.07901 0.09154 0.12115 Eigenvalues --- 0.12765 0.15012 0.15726 0.15925 0.15993 Eigenvalues --- 0.16000 0.16000 0.19345 0.21589 0.22089 Eigenvalues --- 0.23166 0.28000 0.28454 0.28986 0.29613 Eigenvalues --- 0.36995 0.37045 0.37227 0.37229 0.37231 Eigenvalues --- 0.37232 0.37233 0.37240 0.37244 0.47712 Eigenvalues --- 0.53909 0.543281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.76119445D-03. Quartic linear search produced a step of -0.11558. Iteration 1 RMS(Cart)= 0.06606603 RMS(Int)= 0.00315861 Iteration 2 RMS(Cart)= 0.00635527 RMS(Int)= 0.00091277 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00091257 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00091257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50363 -0.01153 0.00044 -0.02163 -0.02123 2.48239 R2 2.03191 0.00074 0.00035 -0.00069 -0.00034 2.03156 R3 2.02993 -0.00093 -0.00011 -0.00110 -0.00122 2.02871 R4 2.89735 -0.01114 -0.00056 -0.03277 -0.03330 2.86406 R5 2.03611 -0.00082 0.00307 -0.01719 -0.01412 2.02199 R6 2.94187 -0.00210 0.00116 -0.01201 -0.01085 2.93102 R7 2.04471 0.00225 0.00008 0.00346 0.00354 2.04825 R8 2.04903 -0.00024 -0.00063 0.00232 0.00169 2.05072 R9 2.86673 -0.00276 0.00105 -0.01252 -0.01147 2.85526 R10 2.05009 0.00049 -0.00009 0.00105 0.00096 2.05105 R11 2.04575 0.00031 -0.00029 0.00172 0.00143 2.04718 R12 2.48933 -0.00096 -0.00018 0.00080 0.00063 2.48996 R13 2.03280 0.00054 -0.00022 0.00208 0.00187 2.03466 R14 2.02855 0.00008 -0.00007 0.00040 0.00033 2.02888 R15 2.02761 0.00052 -0.00014 0.00187 0.00174 2.02934 A1 2.12109 0.00175 0.00219 -0.00253 -0.00227 2.11882 A2 2.12817 -0.00092 -0.00346 0.01986 0.01430 2.14248 A3 2.02161 0.00072 0.00260 -0.00108 -0.00039 2.02122 A4 2.05535 0.01837 0.00845 0.02210 0.03010 2.08545 A5 1.98763 0.01918 0.00741 0.02994 0.03758 2.02521 A6 1.98899 -0.00918 -0.00132 -0.03059 -0.03178 1.95721 A7 1.90051 0.00486 0.00121 0.00606 0.00730 1.90781 A8 1.91136 0.00111 -0.00566 0.01956 0.01408 1.92545 A9 1.90144 0.00163 0.00186 -0.00359 -0.00227 1.89916 A10 1.87910 0.00128 -0.00111 0.01916 0.01782 1.89691 A11 1.87945 0.00071 0.00521 -0.00989 -0.00413 1.87532 A12 1.96784 -0.00326 0.00045 -0.01970 -0.01923 1.94861 A13 1.87840 0.00083 0.00073 0.00344 0.00424 1.88264 A14 1.90862 0.00073 -0.00024 0.00025 0.00004 1.90866 A15 1.89894 0.00131 -0.00048 0.01203 0.01154 1.91048 A16 1.92140 0.00116 -0.00195 0.01055 0.00853 1.92993 A17 1.88646 -0.00069 0.00160 -0.00630 -0.00474 1.88171 A18 2.17154 0.00071 -0.00153 0.00690 0.00530 2.17684 A19 2.02598 -0.00105 0.00160 -0.00993 -0.00840 2.01758 A20 2.08566 0.00035 -0.00006 0.00297 0.00284 2.08850 A21 2.12080 0.00054 -0.00081 0.00557 0.00476 2.12556 A22 2.12103 0.00053 -0.00086 0.00577 0.00490 2.12594 A23 2.04134 -0.00107 0.00167 -0.01134 -0.00967 2.03168 A24 3.33707 -0.00705 0.00288 -0.04469 -0.04425 3.29282 D1 3.05827 -0.00331 -0.04065 0.02486 -0.01540 3.04288 D2 -0.25832 0.00771 -0.01516 0.13931 0.11866 -0.13966 D3 1.26334 -0.00277 -0.02051 0.01988 -0.00083 1.26251 D4 -0.66126 0.00027 -0.02008 0.03486 0.01402 -0.64724 D5 -2.69571 0.00412 -0.01807 0.06509 0.04744 -2.64826 D6 -2.05632 -0.00237 -0.01523 0.18059 0.16634 -1.88998 D7 2.30226 0.00067 -0.01480 0.19557 0.18120 2.48345 D8 0.26782 0.00453 -0.01279 0.22580 0.21462 0.48243 D9 -1.63716 0.00046 0.01760 -0.00930 0.00747 -1.62969 D10 2.51950 0.00102 0.01521 0.01163 0.02630 2.54580 D11 0.46856 -0.00328 0.01152 0.00889 0.01880 0.48736 D12 1.09942 -0.00148 -0.00758 0.05462 0.04680 1.14622 D13 -3.08950 -0.00129 -0.00741 0.05988 0.05222 -3.03728 D14 -1.04425 -0.00125 -0.00521 0.05444 0.04896 -0.99528 D15 -3.05775 -0.00025 -0.00555 0.03899 0.03348 -3.02427 D16 -0.96348 -0.00006 -0.00538 0.04425 0.03889 -0.92458 D17 1.08177 -0.00003 -0.00319 0.03882 0.03564 1.11741 D18 -1.02424 0.00214 0.00105 0.03581 0.03710 -0.98715 D19 1.07003 0.00234 0.00121 0.04107 0.04251 1.11254 D20 3.11528 0.00237 0.00341 0.03563 0.03926 -3.12865 D21 -1.66505 -0.00043 0.00669 -0.08903 -0.08236 -1.74741 D22 1.47339 -0.00075 0.00747 -0.11165 -0.10416 1.36923 D23 2.53574 -0.00030 0.00582 -0.08909 -0.08325 2.45249 D24 -0.60901 -0.00062 0.00659 -0.11171 -0.10504 -0.71405 D25 0.47146 -0.00092 0.00529 -0.09479 -0.08957 0.38189 D26 -2.67329 -0.00124 0.00607 -0.11741 -0.11136 -2.78465 D27 3.12635 -0.00011 0.00140 -0.01265 -0.01129 3.11506 D28 -0.01190 -0.00009 0.00094 -0.01092 -0.01001 -0.02191 D29 -0.01199 0.00022 0.00060 0.01071 0.01135 -0.00064 D30 3.13295 0.00025 0.00014 0.01245 0.01262 -3.13761 Item Value Threshold Converged? Maximum Force 0.019181 0.000450 NO RMS Force 0.004389 0.000300 NO Maximum Displacement 0.234583 0.001800 NO RMS Displacement 0.070862 0.001200 NO Predicted change in Energy=-3.075046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169939 -0.286970 0.274809 2 6 0 -0.586812 0.128362 1.264982 3 6 0 -0.168543 0.089469 2.721197 4 6 0 0.811061 1.237572 3.078856 5 6 0 0.148618 2.590869 2.966186 6 6 0 0.282167 3.408948 1.941950 7 1 0 1.127629 -0.741271 0.454215 8 1 0 -0.135805 -0.231328 -0.752774 9 1 0 -1.491707 0.657435 1.050219 10 1 0 0.312902 -0.858779 2.930609 11 1 0 -1.038894 0.161752 3.365333 12 1 0 1.146758 1.083098 4.099378 13 1 0 1.678907 1.183490 2.432715 14 1 0 -0.489159 2.866549 3.788694 15 1 0 -0.230388 4.351419 1.900359 16 1 0 0.906136 3.167162 1.102053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313627 0.000000 3 C 2.498218 1.515593 0.000000 4 C 3.255449 2.544510 1.551027 0.000000 5 C 3.940295 3.082027 2.533301 1.510940 0.000000 6 C 4.056078 3.460586 3.439376 2.507421 1.317631 7 H 1.075057 2.086364 2.740329 3.302238 4.286213 8 H 1.073546 2.098600 3.488905 4.211366 4.677217 9 H 2.062579 1.069990 2.205792 3.123246 3.178012 10 H 2.720419 2.135004 1.083890 2.159821 3.453741 11 H 3.348726 2.148712 1.085194 2.159119 2.733151 12 H 4.178349 3.456962 2.148650 1.085367 2.133959 13 H 3.015924 2.758691 2.166374 1.083319 2.146414 14 H 4.767230 3.725095 2.992410 2.201820 1.076698 15 H 4.931260 4.285435 4.340716 3.488483 2.092647 16 H 3.627306 3.389653 3.639884 2.764074 2.093070 6 7 8 9 10 6 C 0.000000 7 H 4.489152 0.000000 8 H 4.548390 1.820201 0.000000 9 H 3.393028 3.028618 2.424697 0.000000 10 H 4.380855 2.609619 3.763288 3.015192 0.000000 11 H 3.783584 3.739503 4.234251 2.410496 1.748663 12 H 3.288100 4.076261 5.188069 4.054635 2.415000 13 H 2.672901 2.814795 3.929660 3.498689 2.506936 14 H 2.073549 5.171956 5.508778 3.658488 3.906109 15 H 1.073636 5.465440 5.296190 3.994894 5.338796 16 H 1.073883 3.967947 4.009459 3.471465 4.461361 11 12 13 14 15 11 H 0.000000 12 H 2.482897 0.000000 13 H 3.049618 1.752435 0.000000 14 H 2.792378 2.439969 3.061353 0.000000 15 H 4.511446 4.173026 3.736922 2.416115 0.000000 16 H 4.235336 3.658577 2.510536 3.042246 1.825224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.116419 -0.845384 0.317965 2 6 0 -1.366407 -0.220201 -0.560809 3 6 0 -0.675496 1.101862 -0.292828 4 6 0 0.600602 0.929804 0.571842 5 6 0 1.667054 0.146927 -0.158037 6 6 0 1.919146 -1.132744 0.029162 7 1 0 -2.332235 -0.413318 1.278429 8 1 0 -2.580311 -1.792357 0.116602 9 1 0 -1.096081 -0.715617 -1.469855 10 1 0 -1.359881 1.765972 0.222335 11 1 0 -0.400284 1.579521 -1.227572 12 1 0 0.977550 1.919406 0.809787 13 1 0 0.340163 0.441578 1.503178 14 1 0 2.228286 0.698648 -0.892816 15 1 0 2.673831 -1.648732 -0.533778 16 1 0 1.378090 -1.716686 0.749921 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6363912 2.3573357 1.9170278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8607953031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688781091 A.U. after 11 cycles Convg = 0.7933D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001110264 -0.008786716 -0.001754821 2 6 0.004884230 0.013593377 0.002260897 3 6 -0.000850989 -0.004174408 -0.000735093 4 6 -0.000027296 0.001724342 0.001133726 5 6 0.000537493 0.000881736 -0.001650433 6 6 0.000179671 -0.000608990 0.001822403 7 1 -0.000015448 -0.001978102 -0.000233181 8 1 0.000003940 0.003186295 0.000491148 9 1 -0.005992176 -0.003168802 -0.000640566 10 1 0.000691238 -0.000470266 0.000711455 11 1 -0.000103082 -0.000732965 -0.000952359 12 1 0.001043793 0.000988082 0.000424597 13 1 -0.001045834 -0.000024286 -0.000768351 14 1 -0.000627234 -0.000326515 -0.000328346 15 1 -0.000002345 0.000002048 0.000078313 16 1 0.000213776 -0.000104829 0.000140610 ------------------------------------------------------------------- Cartesian Forces: Max 0.013593377 RMS 0.002864038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007495575 RMS 0.001461396 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.05D+00 RLast= 4.54D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00209 0.00236 0.00243 0.00614 0.01266 Eigenvalues --- 0.02681 0.02682 0.02936 0.03317 0.04072 Eigenvalues --- 0.05031 0.05383 0.07689 0.09023 0.11855 Eigenvalues --- 0.12636 0.15419 0.15794 0.15873 0.15998 Eigenvalues --- 0.16000 0.16108 0.16797 0.21185 0.21629 Eigenvalues --- 0.22494 0.28209 0.28714 0.28991 0.30988 Eigenvalues --- 0.36988 0.37158 0.37225 0.37229 0.37231 Eigenvalues --- 0.37232 0.37240 0.37243 0.37259 0.44489 Eigenvalues --- 0.53118 0.593841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24584555D-03. Quartic linear search produced a step of 0.32282. Iteration 1 RMS(Cart)= 0.12655975 RMS(Int)= 0.00767183 Iteration 2 RMS(Cart)= 0.01202867 RMS(Int)= 0.00080845 Iteration 3 RMS(Cart)= 0.00009141 RMS(Int)= 0.00080321 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00080321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48239 0.00399 -0.00685 0.00823 0.00174 2.48414 R2 2.03156 0.00078 -0.00011 0.00177 0.00166 2.03323 R3 2.02871 -0.00031 -0.00039 -0.00103 -0.00142 2.02729 R4 2.86406 0.00010 -0.01075 -0.00384 -0.01491 2.84915 R5 2.02199 0.00363 -0.00456 0.01399 0.00944 2.03142 R6 2.93102 0.00224 -0.00350 0.00786 0.00436 2.93537 R7 2.04825 0.00086 0.00114 0.00168 0.00282 2.05108 R8 2.05072 -0.00053 0.00055 -0.00218 -0.00163 2.04909 R9 2.85526 -0.00028 -0.00370 -0.00091 -0.00462 2.85065 R10 2.05105 0.00058 0.00031 0.00107 0.00139 2.05243 R11 2.04718 -0.00038 0.00046 -0.00179 -0.00133 2.04584 R12 2.48996 -0.00199 0.00020 -0.00170 -0.00149 2.48847 R13 2.03466 0.00004 0.00060 -0.00007 0.00053 2.03520 R14 2.02888 0.00000 0.00010 -0.00019 -0.00008 2.02880 R15 2.02934 0.00004 0.00056 0.00019 0.00075 2.03010 A1 2.11882 0.00172 -0.00073 0.00964 0.00803 2.12686 A2 2.14248 -0.00227 0.00462 -0.01708 -0.01334 2.12914 A3 2.02122 0.00068 -0.00013 0.00685 0.00586 2.02708 A4 2.08545 0.00128 0.00972 -0.00235 0.00910 2.09455 A5 2.02521 0.00130 0.01213 -0.00562 0.00813 2.03334 A6 1.95721 -0.00047 -0.01026 -0.00428 -0.01349 1.94372 A7 1.90781 0.00096 0.00236 0.01021 0.01127 1.91908 A8 1.92545 -0.00056 0.00455 -0.01727 -0.01292 1.91253 A9 1.89916 0.00031 -0.00073 0.01159 0.01131 1.91047 A10 1.89691 -0.00094 0.00575 -0.00469 0.00224 1.89915 A11 1.87532 0.00075 -0.00133 0.00515 0.00226 1.87758 A12 1.94861 0.00044 -0.00621 -0.00283 -0.00906 1.93955 A13 1.88264 0.00076 0.00137 0.01384 0.01525 1.89788 A14 1.90866 -0.00048 0.00001 -0.00501 -0.00505 1.90361 A15 1.91048 -0.00070 0.00373 -0.00297 0.00079 1.91128 A16 1.92993 -0.00015 0.00275 -0.00510 -0.00244 1.92749 A17 1.88171 0.00015 -0.00153 0.00273 0.00119 1.88290 A18 2.17684 0.00018 0.00171 -0.00129 0.00040 2.17724 A19 2.01758 -0.00010 -0.00271 0.00108 -0.00166 2.01592 A20 2.08850 -0.00007 0.00092 0.00040 0.00130 2.08980 A21 2.12556 0.00004 0.00154 -0.00011 0.00141 2.12698 A22 2.12594 -0.00023 0.00158 -0.00217 -0.00060 2.12534 A23 2.03168 0.00019 -0.00312 0.00232 -0.00081 2.03086 A24 3.29282 -0.00750 -0.01429 -0.05194 -0.06798 3.22483 D1 3.04288 -0.00009 -0.00497 0.04374 0.03956 3.08244 D2 -0.13966 0.00392 0.03831 0.02598 0.06368 -0.07597 D3 1.26251 0.00061 -0.00027 0.15793 0.15838 1.42089 D4 -0.64724 0.00066 0.00453 0.14863 0.15413 -0.49311 D5 -2.64826 0.00247 0.01532 0.20201 0.21470 -2.43357 D6 -1.88998 -0.00046 0.05370 0.11311 0.16796 -1.72203 D7 2.48345 -0.00041 0.05849 0.10381 0.16370 2.64716 D8 0.48243 0.00139 0.06928 0.15719 0.22427 0.70670 D9 -1.62969 0.00113 0.00241 0.13798 0.14037 -1.48931 D10 2.54580 0.00039 0.00849 0.11920 0.12729 2.67309 D11 0.48736 -0.00078 0.00607 0.11697 0.12547 0.61283 D12 1.14622 -0.00086 0.01511 -0.00581 0.00997 1.15619 D13 -3.03728 -0.00097 0.01686 -0.00221 0.01528 -3.02199 D14 -0.99528 -0.00062 0.01581 0.00606 0.02249 -0.97280 D15 -3.02427 0.00026 0.01081 0.01214 0.02306 -3.00121 D16 -0.92458 0.00015 0.01256 0.01574 0.02838 -0.89621 D17 1.11741 0.00050 0.01150 0.02401 0.03558 1.15299 D18 -0.98715 0.00082 0.01198 0.02207 0.03334 -0.95381 D19 1.11254 0.00070 0.01372 0.02567 0.03866 1.15120 D20 -3.12865 0.00105 0.01267 0.03394 0.04586 -3.08279 D21 -1.74741 -0.00026 -0.02659 -0.12054 -0.14715 -1.89456 D22 1.36923 -0.00016 -0.03362 -0.11176 -0.14539 1.22384 D23 2.45249 -0.00102 -0.02687 -0.13407 -0.16094 2.29155 D24 -0.71405 -0.00093 -0.03391 -0.12530 -0.15919 -0.87324 D25 0.38189 -0.00068 -0.02891 -0.13249 -0.16141 0.22048 D26 -2.78465 -0.00058 -0.03595 -0.12371 -0.15966 -2.94431 D27 3.11506 0.00008 -0.00364 0.00689 0.00323 3.11829 D28 -0.02191 -0.00011 -0.00323 -0.00155 -0.00480 -0.02671 D29 -0.00064 -0.00002 0.00366 -0.00223 0.00145 0.00081 D30 -3.13761 -0.00021 0.00408 -0.01067 -0.00658 3.13899 Item Value Threshold Converged? Maximum Force 0.007496 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.522379 0.001800 NO RMS Displacement 0.131431 0.001200 NO Predicted change in Energy=-1.707480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120927 -0.436698 0.277264 2 6 0 -0.548416 0.149095 1.245183 3 6 0 -0.127622 0.097054 2.692040 4 6 0 0.819959 1.275114 3.048557 5 6 0 0.099617 2.597679 2.962010 6 6 0 0.299018 3.500996 2.024818 7 1 0 1.005859 -1.017703 0.469536 8 1 0 -0.191370 -0.376063 -0.747277 9 1 0 -1.397052 0.767264 1.014374 10 1 0 0.371821 -0.844119 2.898937 11 1 0 -1.004604 0.149036 3.327627 12 1 0 1.192108 1.130219 4.058569 13 1 0 1.668640 1.262206 2.376525 14 1 0 -0.638820 2.774374 3.725801 15 1 0 -0.255748 4.419689 1.995864 16 1 0 1.028491 3.359633 1.248953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314550 0.000000 3 C 2.485520 1.507704 0.000000 4 C 3.331518 2.528345 1.553332 0.000000 5 C 4.051637 3.059903 2.525400 1.508497 0.000000 6 C 4.311739 3.544181 3.494857 2.504790 1.316841 7 H 1.075937 2.092563 2.732579 3.455853 4.483825 8 H 1.072795 2.091212 3.472290 4.261165 4.763048 9 H 2.072949 1.074983 2.207985 3.051385 3.063286 10 H 2.664979 2.137338 1.085383 2.171257 3.453121 11 H 3.303729 2.131826 1.084330 2.162166 2.710872 12 H 4.230949 3.450677 2.162526 1.086100 2.132937 13 H 3.112650 2.726590 2.164182 1.082614 2.141988 14 H 4.772904 3.612995 2.915138 2.198745 1.076980 15 H 5.165265 4.345935 4.380211 3.486211 2.092712 16 H 4.022434 3.576899 3.750135 2.761753 2.092354 6 7 8 9 10 6 C 0.000000 7 H 4.830855 0.000000 8 H 4.791302 1.823648 0.000000 9 H 3.372082 3.042522 2.421627 0.000000 10 H 4.432764 2.516769 3.719023 3.045824 0.000000 11 H 3.825228 3.684010 4.188308 2.426389 1.750622 12 H 3.248744 4.186815 5.222935 4.012805 2.432206 13 H 2.647969 3.045303 3.987693 3.391001 2.528094 14 H 2.073852 5.261947 5.489434 3.457635 3.846894 15 H 1.073593 5.786757 5.525233 3.950456 5.377458 16 H 1.074282 4.446242 4.407767 3.557901 4.563462 11 12 13 14 15 11 H 0.000000 12 H 2.514465 0.000000 13 H 3.047946 1.753219 0.000000 14 H 2.680437 2.483200 3.071086 0.000000 15 H 4.535731 4.143870 3.717240 2.417951 0.000000 16 H 4.331546 3.590404 2.465848 3.042569 1.825066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241962 -0.803593 0.286831 2 6 0 -1.347496 -0.282323 -0.523262 3 6 0 -0.695934 1.056429 -0.285817 4 6 0 0.600171 0.913271 0.558255 5 6 0 1.663214 0.159251 -0.201321 6 6 0 2.056558 -1.066598 0.075527 7 1 0 -2.584430 -0.284062 1.164580 8 1 0 -2.683650 -1.763896 0.103477 9 1 0 -0.986145 -0.849687 -1.361779 10 1 0 -1.387667 1.719950 0.223398 11 1 0 -0.445123 1.512329 -1.237143 12 1 0 0.966364 1.905220 0.806354 13 1 0 0.364698 0.404562 1.484441 14 1 0 2.095996 0.683289 -1.036768 15 1 0 2.803928 -1.567879 -0.509928 16 1 0 1.648724 -1.618445 0.902096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0095091 2.2079505 1.8430940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0304954414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690757297 A.U. after 13 cycles Convg = 0.2307D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970743 -0.003845029 -0.002510415 2 6 0.003037889 0.004504980 -0.001246933 3 6 -0.000528504 -0.000826709 0.002238225 4 6 -0.000681144 0.000429813 0.001260874 5 6 0.000641521 0.001334758 -0.001046833 6 6 0.000249355 0.000141726 0.001082796 7 1 -0.001311479 -0.001100178 0.000189343 8 1 0.000919412 0.001629786 -0.000751949 9 1 -0.000980117 -0.002243048 0.000236251 10 1 0.000451346 0.001080631 -0.000394003 11 1 -0.000056199 -0.000742334 0.001444059 12 1 -0.000090976 0.000134696 0.000358592 13 1 -0.000190016 -0.000039555 -0.000692018 14 1 -0.000310466 -0.000228655 -0.000209291 15 1 0.000025863 0.000000351 0.000111435 16 1 -0.000205742 -0.000231232 -0.000070133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004504980 RMS 0.001323559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004134881 RMS 0.001174231 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.16D+00 RLast= 6.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00239 0.00269 0.00618 0.01267 Eigenvalues --- 0.02665 0.02683 0.02832 0.03355 0.04158 Eigenvalues --- 0.04974 0.05377 0.07987 0.08968 0.12064 Eigenvalues --- 0.12604 0.15003 0.15511 0.15980 0.15998 Eigenvalues --- 0.16000 0.16139 0.16167 0.21054 0.21641 Eigenvalues --- 0.22543 0.28206 0.28690 0.29381 0.30637 Eigenvalues --- 0.36983 0.37152 0.37229 0.37231 0.37231 Eigenvalues --- 0.37233 0.37240 0.37243 0.37279 0.48485 Eigenvalues --- 0.53567 0.593781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13754506D-03. Quartic linear search produced a step of 0.81447. Iteration 1 RMS(Cart)= 0.14764379 RMS(Int)= 0.03427990 Iteration 2 RMS(Cart)= 0.04295941 RMS(Int)= 0.00347909 Iteration 3 RMS(Cart)= 0.00237273 RMS(Int)= 0.00321030 Iteration 4 RMS(Cart)= 0.00001811 RMS(Int)= 0.00321029 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00321029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48414 0.00308 0.00142 0.00051 0.00384 2.48798 R2 2.03323 -0.00045 0.00135 -0.00277 -0.00142 2.03181 R3 2.02729 0.00054 -0.00116 0.00232 0.00117 2.02846 R4 2.84915 0.00366 -0.01214 0.01091 -0.00290 2.84625 R5 2.03142 -0.00057 0.00768 -0.00991 -0.00222 2.02920 R6 2.93537 0.00101 0.00355 0.00046 0.00401 2.93938 R7 2.05108 -0.00080 0.00230 -0.00382 -0.00152 2.04956 R8 2.04909 0.00086 -0.00133 0.00417 0.00284 2.05193 R9 2.85065 0.00071 -0.00376 0.00291 -0.00085 2.84979 R10 2.05243 0.00028 0.00113 0.00058 0.00171 2.05414 R11 2.04584 0.00028 -0.00108 0.00186 0.00077 2.04662 R12 2.48847 -0.00085 -0.00122 -0.00060 -0.00181 2.48666 R13 2.03520 0.00003 0.00043 0.00025 0.00069 2.03589 R14 2.02880 -0.00002 -0.00007 -0.00007 -0.00014 2.02866 R15 2.03010 -0.00006 0.00061 -0.00001 0.00060 2.03070 A1 2.12686 -0.00009 0.00654 -0.00359 0.00271 2.12957 A2 2.12914 0.00005 -0.01086 0.00393 -0.00714 2.12200 A3 2.02708 0.00006 0.00477 -0.00013 0.00439 2.03147 A4 2.09455 -0.00376 0.00741 -0.01038 0.00516 2.09970 A5 2.03334 -0.00368 0.00662 -0.01100 0.00368 2.03702 A6 1.94372 0.00184 -0.01099 0.00778 0.00059 1.94430 A7 1.91908 -0.00092 0.00918 -0.00870 -0.00428 1.91480 A8 1.91253 0.00033 -0.01052 0.01222 0.00244 1.91497 A9 1.91047 -0.00043 0.00921 -0.00917 0.00176 1.91223 A10 1.89915 -0.00101 0.00182 -0.00270 0.00358 1.90274 A11 1.87758 0.00013 0.00184 0.00038 -0.00419 1.87340 A12 1.93955 0.00204 -0.00738 0.01058 0.00318 1.94273 A13 1.89788 -0.00064 0.01242 -0.00906 0.00337 1.90125 A14 1.90361 -0.00065 -0.00412 -0.00113 -0.00529 1.89831 A15 1.91128 -0.00070 0.00065 -0.00237 -0.00171 1.90957 A16 1.92749 -0.00063 -0.00199 -0.00136 -0.00341 1.92408 A17 1.88290 0.00053 0.00097 0.00300 0.00398 1.88689 A18 2.17724 0.00059 0.00032 0.00392 0.00423 2.18146 A19 2.01592 -0.00035 -0.00135 -0.00306 -0.00443 2.01150 A20 2.08980 -0.00024 0.00106 -0.00071 0.00034 2.09014 A21 2.12698 -0.00002 0.00115 0.00009 0.00123 2.12821 A22 2.12534 -0.00012 -0.00049 -0.00008 -0.00058 2.12476 A23 2.03086 0.00014 -0.00066 0.00002 -0.00065 2.03021 A24 3.22483 -0.00413 -0.05537 -0.01575 -0.07278 3.15205 D1 3.08244 0.00050 0.03222 0.00894 0.04358 3.12602 D2 -0.07597 0.00201 0.05187 0.02522 0.07940 0.00343 D3 1.42089 0.00121 0.12900 0.10999 0.24265 1.66355 D4 -0.49311 0.00093 0.12553 0.12545 0.25563 -0.23748 D5 -2.43357 0.00065 0.17486 0.16371 0.32741 -2.10615 D6 -1.72203 0.00052 0.13679 0.13334 0.27433 -1.44770 D7 2.64716 0.00024 0.13333 0.14881 0.28731 2.93446 D8 0.70670 -0.00003 0.18266 0.18706 0.35909 1.06579 D9 -1.48931 0.00063 0.11433 0.11777 0.23178 -1.25753 D10 2.67309 0.00057 0.10368 0.13011 0.23209 2.90518 D11 0.61283 0.00076 0.10219 0.12749 0.23828 0.85111 D12 1.15619 0.00043 0.00812 0.00077 0.01187 1.16806 D13 -3.02199 0.00042 0.01245 -0.00147 0.01394 -3.00805 D14 -0.97280 0.00033 0.01832 -0.00363 0.01763 -0.95517 D15 -3.00121 0.00020 0.01878 -0.01130 0.00806 -2.99315 D16 -0.89621 0.00019 0.02311 -0.01353 0.01013 -0.88608 D17 1.15299 0.00010 0.02898 -0.01570 0.01382 1.16680 D18 -0.95381 -0.00047 0.02716 -0.01758 0.00608 -0.94773 D19 1.15120 -0.00048 0.03148 -0.01982 0.00815 1.15934 D20 -3.08279 -0.00057 0.03735 -0.02198 0.01184 -3.07096 D21 -1.89456 -0.00035 -0.11985 -0.01139 -0.13125 -2.02580 D22 1.22384 -0.00023 -0.11842 -0.00387 -0.12230 1.10154 D23 2.29155 -0.00039 -0.13108 -0.00527 -0.13635 2.15520 D24 -0.87324 -0.00027 -0.12965 0.00226 -0.12740 -1.00064 D25 0.22048 -0.00023 -0.13147 -0.00666 -0.13812 0.08236 D26 -2.94431 -0.00010 -0.13003 0.00086 -0.12917 -3.07348 D27 3.11829 0.00014 0.00263 0.00851 0.01115 3.12945 D28 -0.02671 0.00031 -0.00391 0.02258 0.01868 -0.00803 D29 0.00081 0.00001 0.00118 0.00072 0.00189 0.00270 D30 3.13899 0.00018 -0.00536 0.01478 0.00941 -3.13478 Item Value Threshold Converged? Maximum Force 0.004135 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.688088 0.001800 NO RMS Displacement 0.174109 0.001200 NO Predicted change in Energy=-1.424887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031957 -0.636273 0.275780 2 6 0 -0.468705 0.168134 1.189922 3 6 0 -0.063571 0.114774 2.639599 4 6 0 0.827885 1.329810 3.024864 5 6 0 0.050651 2.620736 2.964697 6 6 0 0.301255 3.614611 2.139495 7 1 0 0.768962 -1.381823 0.514535 8 1 0 -0.263360 -0.569832 -0.754070 9 1 0 -1.193225 0.912684 0.918306 10 1 0 0.473963 -0.806632 2.835503 11 1 0 -0.949303 0.112478 3.267700 12 1 0 1.207384 1.183276 4.032876 13 1 0 1.673425 1.369673 2.349282 14 1 0 -0.772740 2.694053 3.655582 15 1 0 -0.291934 4.509322 2.131386 16 1 0 1.110165 3.572785 1.433323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316582 0.000000 3 C 2.482104 1.506169 0.000000 4 C 3.472240 2.529357 1.555453 0.000000 5 C 4.223593 3.071615 2.529542 1.508045 0.000000 6 C 4.649298 3.656875 3.554161 2.506298 1.315883 7 H 1.075186 2.095312 2.729251 3.695697 4.747604 8 H 1.073413 2.089465 3.467794 4.368043 4.909944 9 H 2.076819 1.073806 2.208083 2.948977 2.941493 10 H 2.603185 2.132306 1.084578 2.173823 3.455826 11 H 3.236524 2.133363 1.085835 2.167779 2.717182 12 H 4.336838 3.452850 2.167543 1.087005 2.131977 13 H 3.319285 2.715977 2.162455 1.083023 2.139460 14 H 4.812658 3.542907 2.861437 2.195669 1.077344 15 H 5.479538 4.445618 4.429727 3.487347 2.092493 16 H 4.496511 3.760815 3.845855 2.764710 2.091429 6 7 8 9 10 6 C 0.000000 7 H 5.274808 0.000000 8 H 5.118698 1.826027 0.000000 9 H 3.320418 3.045976 2.420608 0.000000 10 H 4.479023 2.409307 3.672159 3.067769 0.000000 11 H 3.886088 3.572855 4.136509 2.493889 1.748499 12 H 3.212063 4.376148 5.305782 3.941660 2.435435 13 H 2.639433 3.428568 4.140484 3.236389 2.532079 14 H 2.073502 5.371758 5.509759 3.292835 3.805469 15 H 1.073521 6.200427 5.841616 3.901242 5.416802 16 H 1.074599 5.050617 4.881858 3.556260 4.642215 11 12 13 14 15 11 H 0.000000 12 H 2.526540 0.000000 13 H 3.050039 1.756822 0.000000 14 H 2.616516 2.519065 3.073130 0.000000 15 H 4.588636 4.114146 3.710460 2.418584 0.000000 16 H 4.424938 3.532263 2.451520 3.042357 1.824904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424574 -0.726356 0.238539 2 6 0 -1.345510 -0.367022 -0.424701 3 6 0 -0.707911 0.989817 -0.279785 4 6 0 0.626538 0.907853 0.515177 5 6 0 1.677693 0.149059 -0.255216 6 6 0 2.215819 -0.990257 0.124161 7 1 0 -2.914239 -0.065771 0.931273 8 1 0 -2.852816 -1.704401 0.127847 9 1 0 -0.870294 -1.054089 -1.099364 10 1 0 -1.391344 1.662966 0.226279 11 1 0 -0.509567 1.408212 -1.261947 12 1 0 0.981396 1.915971 0.713557 13 1 0 0.436737 0.424621 1.465651 14 1 0 1.977059 0.597424 -1.187964 15 1 0 2.954419 -1.494916 -0.469334 16 1 0 1.936322 -1.468578 1.044951 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6298381 2.0196577 1.7292431 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5816752809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692137748 A.U. after 13 cycles Convg = 0.2885D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661017 0.002420836 -0.002796164 2 6 0.001629836 -0.005038336 -0.000353105 3 6 -0.000060432 0.001676372 0.002466283 4 6 -0.001280015 -0.000907133 -0.000241497 5 6 -0.000179510 0.000403016 0.000628299 6 6 0.000006498 0.000330355 -0.000733570 7 1 -0.001171729 -0.000437134 0.000193373 8 1 0.000324842 -0.000550617 -0.000379259 9 1 0.000431808 0.000796171 0.000048813 10 1 0.000754274 0.000775526 -0.000263965 11 1 -0.000022462 0.000293812 0.000959762 12 1 -0.000411925 -0.000135497 -0.000229712 13 1 0.000451524 0.000059065 0.000184165 14 1 0.000139057 0.000263088 0.000085186 15 1 0.000029462 -0.000020120 0.000219571 16 1 0.000019790 0.000070596 0.000211820 ------------------------------------------------------------------- Cartesian Forces: Max 0.005038336 RMS 0.001125805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006124091 RMS 0.001274443 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 9.69D-01 RLast= 8.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00241 0.00276 0.00637 0.01269 Eigenvalues --- 0.02661 0.02703 0.02826 0.03316 0.04165 Eigenvalues --- 0.04880 0.05386 0.08627 0.08991 0.12419 Eigenvalues --- 0.12644 0.15405 0.15573 0.15998 0.16001 Eigenvalues --- 0.16025 0.16108 0.16422 0.20782 0.21643 Eigenvalues --- 0.22165 0.28201 0.28796 0.29262 0.30618 Eigenvalues --- 0.36977 0.37163 0.37229 0.37230 0.37232 Eigenvalues --- 0.37233 0.37242 0.37263 0.37271 0.47478 Eigenvalues --- 0.53746 0.563821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61332056D-04. Quartic linear search produced a step of 0.22877. Iteration 1 RMS(Cart)= 0.08066999 RMS(Int)= 0.00305505 Iteration 2 RMS(Cart)= 0.00411106 RMS(Int)= 0.00106803 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00106798 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00106798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48798 0.00103 0.00088 -0.00100 0.00056 2.48854 R2 2.03181 -0.00046 -0.00032 -0.00057 -0.00090 2.03091 R3 2.02846 0.00024 0.00027 0.00000 0.00027 2.02873 R4 2.84625 0.00256 -0.00066 0.00326 0.00200 2.84825 R5 2.02920 0.00025 -0.00051 0.00338 0.00288 2.03208 R6 2.93938 -0.00062 0.00092 -0.00307 -0.00215 2.93723 R7 2.04956 -0.00033 -0.00035 0.00035 0.00001 2.04956 R8 2.05193 0.00057 0.00065 0.00079 0.00144 2.05337 R9 2.84979 0.00087 -0.00020 0.00279 0.00260 2.85239 R10 2.05414 -0.00034 0.00039 -0.00107 -0.00068 2.05346 R11 2.04662 0.00024 0.00018 0.00058 0.00076 2.04737 R12 2.48666 0.00049 -0.00041 0.00079 0.00038 2.48704 R13 2.03589 -0.00003 0.00016 -0.00012 0.00004 2.03593 R14 2.02866 -0.00003 -0.00003 -0.00011 -0.00014 2.02852 R15 2.03070 -0.00013 0.00014 -0.00032 -0.00018 2.03051 A1 2.12957 -0.00059 0.00062 0.00006 0.00062 2.13019 A2 2.12200 0.00101 -0.00163 0.00178 0.00009 2.12209 A3 2.03147 -0.00041 0.00101 -0.00152 -0.00058 2.03089 A4 2.09970 -0.00556 0.00118 -0.00823 -0.00410 2.09560 A5 2.03702 -0.00612 0.00084 -0.01368 -0.00989 2.02713 A6 1.94430 0.00239 0.00013 0.00387 0.00565 1.94995 A7 1.91480 -0.00119 -0.00098 0.00299 0.00054 1.91534 A8 1.91497 0.00032 0.00056 -0.00056 0.00021 1.91517 A9 1.91223 -0.00098 0.00040 -0.00502 -0.00490 1.90733 A10 1.90274 -0.00036 0.00082 -0.00739 -0.00505 1.89769 A11 1.87340 -0.00028 -0.00096 0.00613 0.00341 1.87681 A12 1.94273 0.00156 0.00073 0.00730 0.00800 1.95074 A13 1.90125 -0.00077 0.00077 -0.00742 -0.00663 1.89462 A14 1.89831 -0.00013 -0.00121 0.00482 0.00357 1.90189 A15 1.90957 -0.00047 -0.00039 -0.00451 -0.00488 1.90468 A16 1.92408 -0.00040 -0.00078 0.00220 0.00137 1.92545 A17 1.88689 0.00017 0.00091 -0.00274 -0.00182 1.88507 A18 2.18146 0.00013 0.00097 -0.00012 0.00083 2.18230 A19 2.01150 0.00012 -0.00101 0.00152 0.00048 2.01198 A20 2.09014 -0.00025 0.00008 -0.00129 -0.00123 2.08891 A21 2.12821 -0.00020 0.00028 -0.00152 -0.00127 2.12694 A22 2.12476 0.00009 -0.00013 0.00073 0.00057 2.12534 A23 2.03021 0.00011 -0.00015 0.00084 0.00067 2.03088 A24 3.15205 0.00024 -0.01665 0.00579 -0.01110 3.14095 D1 3.12602 0.00064 0.00997 0.00873 0.01921 -3.13795 D2 0.00343 -0.00006 0.01816 -0.01167 0.00686 0.01029 D3 1.66355 0.00200 0.05551 0.07984 0.13734 1.80088 D4 -0.23748 0.00097 0.05848 0.08056 0.14000 -0.09748 D5 -2.10615 -0.00132 0.07490 0.07216 0.14351 -1.96264 D6 -1.44770 0.00145 0.06276 0.05688 0.12176 -1.32594 D7 2.93446 0.00041 0.06573 0.05760 0.12442 3.05889 D8 1.06579 -0.00188 0.08215 0.04920 0.12793 1.19372 D9 -1.25753 0.00001 0.05302 0.07577 0.12804 -1.12948 D10 2.90518 0.00048 0.05309 0.07753 0.13012 3.03530 D11 0.85111 0.00133 0.05451 0.06863 0.12552 0.97664 D12 1.16806 0.00093 0.00272 0.01219 0.01601 1.18407 D13 -3.00805 0.00082 0.00319 0.00630 0.01058 -2.99747 D14 -0.95517 0.00052 0.00403 0.00156 0.00668 -0.94849 D15 -2.99315 0.00034 0.00184 0.01508 0.01707 -2.97608 D16 -0.88608 0.00023 0.00232 0.00919 0.01164 -0.87444 D17 1.16680 -0.00007 0.00316 0.00446 0.00774 1.17454 D18 -0.94773 -0.00076 0.00139 0.01534 0.01552 -0.93221 D19 1.15934 -0.00087 0.00186 0.00945 0.01009 1.16943 D20 -3.07096 -0.00117 0.00271 0.00472 0.00618 -3.06477 D21 -2.02580 -0.00033 -0.03002 -0.00054 -0.03058 -2.05638 D22 1.10154 -0.00019 -0.02798 0.00846 -0.01952 1.08202 D23 2.15520 -0.00005 -0.03119 0.00704 -0.02415 2.13105 D24 -1.00064 0.00008 -0.02915 0.01605 -0.01309 -1.01373 D25 0.08236 0.00026 -0.03160 0.01184 -0.01975 0.06261 D26 -3.07348 0.00040 -0.02955 0.02085 -0.00870 -3.08217 D27 3.12945 0.00021 0.00255 0.01087 0.01342 -3.14032 D28 -0.00803 -0.00009 0.00427 -0.00383 0.00044 -0.00759 D29 0.00270 0.00006 0.00043 0.00146 0.00190 0.00460 D30 -3.13478 -0.00023 0.00215 -0.01323 -0.01108 3.13733 Item Value Threshold Converged? Maximum Force 0.006124 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.300735 0.001800 NO RMS Displacement 0.079972 0.001200 NO Predicted change in Energy=-3.609157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010896 -0.718787 0.269006 2 6 0 -0.415119 0.164021 1.158627 3 6 0 -0.029539 0.123077 2.615124 4 6 0 0.829951 1.354026 3.017540 5 6 0 0.031047 2.633850 2.971181 6 6 0 0.287151 3.656270 2.183056 7 1 0 0.629461 -1.540965 0.531629 8 1 0 -0.300534 -0.650745 -0.762499 9 1 0 -1.058582 0.972670 0.861351 10 1 0 0.526586 -0.784922 2.821475 11 1 0 -0.924455 0.105973 3.231180 12 1 0 1.200285 1.201792 4.027725 13 1 0 1.683951 1.419351 2.354048 14 1 0 -0.807347 2.677534 3.646388 15 1 0 -0.315600 4.544456 2.193110 16 1 0 1.116450 3.650178 1.499843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316879 0.000000 3 C 2.492659 1.507226 0.000000 4 C 3.543729 2.534140 1.554316 0.000000 5 C 4.306237 3.095879 2.536618 1.509419 0.000000 6 C 4.784719 3.706540 3.573574 2.508251 1.316083 7 H 1.074712 2.095531 2.746683 3.821115 4.872226 8 H 1.073556 2.089904 3.475712 4.425585 4.983861 9 H 2.075943 1.075328 2.203737 2.891563 2.897963 10 H 2.609283 2.133627 1.084582 2.169233 3.457741 11 H 3.207692 2.135010 1.086596 2.163612 2.714911 12 H 4.391304 3.452278 2.161374 1.086645 2.129365 13 H 3.433881 2.722312 2.164379 1.083423 2.141951 14 H 4.855515 3.558165 2.862471 2.197241 1.077366 15 H 5.612196 4.502029 4.450677 3.488670 2.091883 16 H 4.676935 3.823012 3.872672 2.767274 2.091855 6 7 8 9 10 6 C 0.000000 7 H 5.464031 0.000000 8 H 5.250909 1.825418 0.000000 9 H 3.280184 3.045745 2.418057 0.000000 10 H 4.493228 2.413623 3.680625 3.073104 0.000000 11 H 3.895018 3.523441 4.112344 2.526904 1.751305 12 H 3.203292 4.480094 5.350757 3.896268 2.419906 13 H 2.642744 3.632717 4.235132 3.154228 2.533141 14 H 2.072967 5.437083 5.547304 3.275074 3.801113 15 H 1.073445 6.378558 5.977120 3.883717 5.431979 16 H 1.074502 5.303071 5.062013 3.508203 4.665273 11 12 13 14 15 11 H 0.000000 12 H 2.519885 0.000000 13 H 3.049279 1.755694 0.000000 14 H 2.607496 2.520678 3.075668 0.000000 15 H 4.598742 4.103306 3.713541 2.416450 0.000000 16 H 4.441195 3.520201 2.455262 3.042152 1.825135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.504529 -0.694837 0.207840 2 6 0 -1.356327 -0.392892 -0.361926 3 6 0 -0.707147 0.964360 -0.271574 4 6 0 0.643996 0.905982 0.494522 5 6 0 1.692021 0.140712 -0.276419 6 6 0 2.271814 -0.967682 0.132699 7 1 0 -3.062433 0.022352 0.781764 8 1 0 -2.930992 -1.676789 0.127704 9 1 0 -0.826243 -1.134687 -0.932085 10 1 0 -1.374014 1.656710 0.230678 11 1 0 -0.525393 1.351311 -1.270536 12 1 0 0.993085 1.921995 0.657770 13 1 0 0.480335 0.448433 1.462855 14 1 0 1.959311 0.561529 -1.231503 15 1 0 3.013780 -1.470482 -0.458031 16 1 0 2.033597 -1.414232 1.080538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9215722 1.9456282 1.6771597 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8291837137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692537428 A.U. after 11 cycles Convg = 0.4397D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489144 0.001916061 -0.001284358 2 6 -0.000477418 -0.003217938 -0.000079365 3 6 0.000303873 0.001244658 0.001140004 4 6 -0.000852646 -0.000240891 -0.000332298 5 6 0.000142531 -0.000246160 0.000363075 6 6 0.000396289 0.000426626 0.000004275 7 1 -0.000212222 -0.000005007 0.000121452 8 1 0.000079204 -0.000500045 -0.000113074 9 1 0.001232655 0.000419659 0.000135159 10 1 0.000076887 0.000295403 -0.000214550 11 1 -0.000046688 -0.000078992 0.000375344 12 1 -0.000027386 -0.000008566 0.000046934 13 1 0.000183707 0.000183972 0.000178319 14 1 0.000002721 -0.000024134 -0.000083199 15 1 -0.000133517 -0.000073634 -0.000110229 16 1 -0.000178845 -0.000091012 -0.000147490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217938 RMS 0.000693368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003080815 RMS 0.000606351 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 Trust test= 1.11D+00 RLast= 4.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00243 0.00280 0.00640 0.01287 Eigenvalues --- 0.02672 0.02741 0.02908 0.03311 0.04122 Eigenvalues --- 0.04835 0.05367 0.08800 0.09085 0.12348 Eigenvalues --- 0.12669 0.15264 0.15543 0.15922 0.15998 Eigenvalues --- 0.16004 0.16116 0.16321 0.20636 0.21644 Eigenvalues --- 0.22226 0.28296 0.28682 0.29349 0.30564 Eigenvalues --- 0.36210 0.36996 0.37226 0.37229 0.37232 Eigenvalues --- 0.37233 0.37235 0.37253 0.37288 0.38897 Eigenvalues --- 0.52681 0.556401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17401121D-04. Quartic linear search produced a step of 0.54712. Iteration 1 RMS(Cart)= 0.04938956 RMS(Int)= 0.00147118 Iteration 2 RMS(Cart)= 0.00187293 RMS(Int)= 0.00052250 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00052250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48854 -0.00004 0.00031 -0.00134 -0.00069 2.48786 R2 2.03091 -0.00009 -0.00049 0.00046 -0.00003 2.03088 R3 2.02873 0.00006 0.00015 -0.00020 -0.00005 2.02867 R4 2.84825 0.00090 0.00109 0.00050 0.00129 2.84954 R5 2.03208 -0.00046 0.00157 -0.00192 -0.00034 2.03173 R6 2.93723 -0.00034 -0.00118 -0.00058 -0.00175 2.93548 R7 2.04956 -0.00025 0.00000 -0.00025 -0.00025 2.04931 R8 2.05337 0.00025 0.00079 0.00012 0.00091 2.05428 R9 2.85239 -0.00013 0.00142 -0.00199 -0.00057 2.85182 R10 2.05346 0.00004 -0.00037 0.00059 0.00022 2.05368 R11 2.04737 0.00005 0.00041 -0.00008 0.00033 2.04771 R12 2.48704 0.00037 0.00021 0.00029 0.00050 2.48754 R13 2.03593 -0.00006 0.00002 -0.00023 -0.00020 2.03572 R14 2.02852 0.00001 -0.00008 0.00012 0.00004 2.02855 R15 2.03051 -0.00004 -0.00010 -0.00006 -0.00017 2.03035 A1 2.13019 -0.00047 0.00034 -0.00166 -0.00134 2.12884 A2 2.12209 0.00072 0.00005 0.00286 0.00289 2.12497 A3 2.03089 -0.00025 -0.00032 -0.00119 -0.00153 2.02937 A4 2.09560 -0.00255 -0.00224 -0.00132 -0.00206 2.09354 A5 2.02713 -0.00308 -0.00541 -0.00507 -0.00898 2.01815 A6 1.94995 0.00062 0.00309 -0.00138 0.00272 1.95267 A7 1.91534 -0.00047 0.00030 0.00093 0.00061 1.91595 A8 1.91517 0.00023 0.00011 -0.00170 -0.00154 1.91363 A9 1.90733 -0.00029 -0.00268 0.00285 -0.00051 1.90682 A10 1.89769 0.00018 -0.00276 -0.00035 -0.00238 1.89531 A11 1.87681 -0.00030 0.00187 -0.00031 0.00103 1.87784 A12 1.95074 0.00011 0.00438 -0.00175 0.00261 1.95335 A13 1.89462 -0.00006 -0.00363 0.00233 -0.00129 1.89333 A14 1.90189 0.00017 0.00196 0.00201 0.00395 1.90584 A15 1.90468 -0.00001 -0.00267 0.00124 -0.00142 1.90327 A16 1.92545 -0.00017 0.00075 -0.00262 -0.00191 1.92355 A17 1.88507 -0.00005 -0.00100 -0.00113 -0.00212 1.88294 A18 2.18230 -0.00001 0.00045 -0.00043 0.00000 2.18229 A19 2.01198 0.00001 0.00026 -0.00013 0.00011 2.01209 A20 2.08891 0.00000 -0.00067 0.00052 -0.00018 2.08873 A21 2.12694 -0.00004 -0.00069 0.00010 -0.00065 2.12629 A22 2.12534 0.00003 0.00031 0.00012 0.00038 2.12571 A23 2.03088 0.00002 0.00037 -0.00004 0.00027 2.03114 A24 3.14095 0.00070 -0.00607 0.01058 0.00453 3.14548 D1 -3.13795 -0.00004 0.01051 -0.01178 -0.00122 -3.13917 D2 0.01029 -0.00045 0.00375 -0.01360 -0.00990 0.00038 D3 1.80088 0.00108 0.07514 0.02443 0.10097 1.90185 D4 -0.09748 0.00017 0.07660 0.01858 0.09517 -0.00230 D5 -1.96264 -0.00080 0.07852 0.01785 0.09492 -1.86772 D6 -1.32594 0.00095 0.06662 0.02077 0.08881 -1.23713 D7 3.05889 0.00004 0.06807 0.01492 0.08302 -3.14128 D8 1.19372 -0.00093 0.07000 0.01418 0.08277 1.27649 D9 -1.12948 -0.00002 0.07006 0.03422 0.10353 -1.02595 D10 3.03530 0.00026 0.07119 0.03090 0.10196 3.13726 D11 0.97664 0.00077 0.06868 0.03173 0.10126 1.07790 D12 1.18407 0.00034 0.00876 -0.02342 -0.01406 1.17001 D13 -2.99747 0.00036 0.00579 -0.02142 -0.01505 -3.01252 D14 -0.94849 0.00036 0.00365 -0.02034 -0.01611 -0.96460 D15 -2.97608 -0.00005 0.00934 -0.02120 -0.01186 -2.98794 D16 -0.87444 -0.00002 0.00637 -0.01921 -0.01285 -0.88728 D17 1.17454 -0.00002 0.00423 -0.01813 -0.01391 1.16063 D18 -0.93221 -0.00046 0.00849 -0.02018 -0.01226 -0.94447 D19 1.16943 -0.00044 0.00552 -0.01818 -0.01325 1.15618 D20 -3.06477 -0.00044 0.00338 -0.01710 -0.01431 -3.07908 D21 -2.05638 0.00005 -0.01673 0.03204 0.01530 -2.04107 D22 1.08202 -0.00005 -0.01068 0.01574 0.00506 1.08708 D23 2.13105 0.00006 -0.01321 0.02941 0.01620 2.14726 D24 -1.01373 -0.00004 -0.00716 0.01311 0.00596 -1.00778 D25 0.06261 0.00022 -0.01081 0.03159 0.02078 0.08339 D26 -3.08217 0.00013 -0.00476 0.01529 0.01054 -3.07164 D27 -3.14032 -0.00021 0.00734 -0.02007 -0.01273 3.13013 D28 -0.00759 0.00016 0.00024 0.00498 0.00523 -0.00236 D29 0.00460 -0.00011 0.00104 -0.00311 -0.00207 0.00252 D30 3.13733 0.00026 -0.00606 0.02195 0.01589 -3.12996 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000606 0.000300 NO Maximum Displacement 0.207761 0.001800 NO RMS Displacement 0.048971 0.001200 NO Predicted change in Energy=-1.133982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044290 -0.742146 0.262521 2 6 0 -0.375437 0.174623 1.147446 3 6 0 -0.000229 0.125128 2.607092 4 6 0 0.833883 1.364524 3.032731 5 6 0 0.022328 2.635657 2.977695 6 6 0 0.273464 3.659024 2.188759 7 1 0 0.525808 -1.612683 0.531084 8 1 0 -0.331282 -0.661592 -0.768794 9 1 0 -0.948639 1.031903 0.843393 10 1 0 0.568936 -0.775535 2.809294 11 1 0 -0.900789 0.088069 3.214840 12 1 0 1.184222 1.211140 4.049974 13 1 0 1.702694 1.446957 2.390423 14 1 0 -0.826900 2.668377 3.639682 15 1 0 -0.345595 4.535994 2.184700 16 1 0 1.104638 3.658337 1.507940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316517 0.000000 3 C 2.500224 1.507911 0.000000 4 C 3.589333 2.536260 1.553387 0.000000 5 C 4.334300 3.092687 2.537835 1.509116 0.000000 6 C 4.814734 3.694111 3.569080 2.508205 1.316348 7 H 1.074696 2.094423 2.757991 3.900885 4.928264 8 H 1.073529 2.091215 3.482116 4.462549 5.003306 9 H 2.074249 1.075146 2.198262 2.842749 2.840783 10 H 2.619773 2.134567 1.084449 2.167942 3.458810 11 H 3.184185 2.134855 1.087078 2.161385 2.720034 12 H 4.435016 3.454210 2.159688 1.086759 2.128151 13 H 3.517399 2.735407 2.166593 1.083599 2.140450 14 H 4.863061 3.554415 2.866660 2.196958 1.077258 15 H 5.625329 4.483118 4.444483 3.488345 2.091768 16 H 4.715438 3.802215 3.861662 2.767648 2.092236 6 7 8 9 10 6 C 0.000000 7 H 5.531949 0.000000 8 H 5.270727 1.824516 0.000000 9 H 3.194575 3.043907 2.418306 0.000000 10 H 4.487503 2.427533 3.691353 3.071585 0.000000 11 H 3.896593 3.482855 4.093369 2.552817 1.752248 12 H 3.207139 4.559613 5.387430 3.855305 2.421723 13 H 2.641327 3.768766 4.308560 3.097602 2.529887 14 H 2.073008 5.460830 5.546980 3.242236 3.807681 15 H 1.073465 6.426509 5.978146 3.800187 5.425756 16 H 1.074414 5.391933 5.089909 3.399371 4.651851 11 12 13 14 15 11 H 0.000000 12 H 2.511176 0.000000 13 H 3.050305 1.754574 0.000000 14 H 2.616092 2.517239 3.074306 0.000000 15 H 4.599290 4.107827 3.712137 2.415910 0.000000 16 H 4.436447 3.529454 2.454923 3.042234 1.825230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534221 -0.684954 0.183308 2 6 0 -1.349895 -0.402174 -0.317315 3 6 0 -0.703669 0.959079 -0.260939 4 6 0 0.662024 0.921379 0.478300 5 6 0 1.695931 0.133375 -0.288196 6 6 0 2.271750 -0.971523 0.136545 7 1 0 -3.137050 0.057702 0.673238 8 1 0 -2.952218 -1.671898 0.122620 9 1 0 -0.775101 -1.170130 -0.802904 10 1 0 -1.363240 1.657821 0.241807 11 1 0 -0.541349 1.328623 -1.270309 12 1 0 1.014494 1.941799 0.603023 13 1 0 0.521686 0.494900 1.464508 14 1 0 1.949159 0.527898 -1.258099 15 1 0 2.995172 -1.497232 -0.457271 16 1 0 2.036927 -1.400569 1.093176 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9839337 1.9350954 1.6620009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7025395310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692645634 A.U. after 11 cycles Convg = 0.2853D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091781 0.000493392 -0.000169256 2 6 -0.000586151 -0.000959023 -0.000145013 3 6 0.000166830 0.000516188 0.000414101 4 6 0.000280567 0.000213377 0.000000006 5 6 -0.000522062 -0.000378371 -0.000235749 6 6 -0.000530793 -0.000216196 -0.000647415 7 1 0.000144831 0.000032643 0.000004317 8 1 0.000009564 -0.000065501 0.000011237 9 1 0.000516559 0.000160193 -0.000068681 10 1 -0.000143181 0.000027527 -0.000010141 11 1 -0.000026048 -0.000119611 0.000124769 12 1 0.000029607 -0.000128158 -0.000069238 13 1 0.000056154 -0.000094500 -0.000017455 14 1 0.000187516 0.000195830 0.000274950 15 1 0.000216600 0.000151301 0.000229953 16 1 0.000291790 0.000170910 0.000303615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959023 RMS 0.000297989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000514027 RMS 0.000174271 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 9.54D-01 RLast= 2.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00246 0.00286 0.00651 0.01357 Eigenvalues --- 0.02633 0.02726 0.03227 0.03386 0.04102 Eigenvalues --- 0.04797 0.05352 0.08946 0.09168 0.12163 Eigenvalues --- 0.12701 0.14647 0.15539 0.15941 0.16003 Eigenvalues --- 0.16004 0.16104 0.16203 0.20604 0.21649 Eigenvalues --- 0.22316 0.28261 0.28603 0.29374 0.30563 Eigenvalues --- 0.35001 0.36995 0.37223 0.37229 0.37233 Eigenvalues --- 0.37234 0.37239 0.37259 0.37290 0.38016 Eigenvalues --- 0.52567 0.556651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.08296632D-05. Quartic linear search produced a step of -0.03550. Iteration 1 RMS(Cart)= 0.01080697 RMS(Int)= 0.00005829 Iteration 2 RMS(Cart)= 0.00006751 RMS(Int)= 0.00001639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48786 -0.00017 0.00002 -0.00039 -0.00037 2.48748 R2 2.03088 0.00005 0.00000 0.00020 0.00020 2.03109 R3 2.02867 -0.00002 0.00000 -0.00006 -0.00006 2.02862 R4 2.84954 0.00031 -0.00005 0.00180 0.00176 2.85130 R5 2.03173 -0.00013 0.00001 -0.00052 -0.00051 2.03122 R6 2.93548 -0.00011 0.00006 -0.00054 -0.00048 2.93500 R7 2.04931 -0.00010 0.00001 -0.00036 -0.00035 2.04896 R8 2.05428 0.00010 -0.00003 0.00034 0.00031 2.05459 R9 2.85182 0.00013 0.00002 0.00039 0.00041 2.85222 R10 2.05368 -0.00004 -0.00001 -0.00004 -0.00004 2.05363 R11 2.04771 0.00005 -0.00001 0.00016 0.00015 2.04785 R12 2.48754 0.00015 -0.00002 0.00033 0.00032 2.48785 R13 2.03572 0.00003 0.00001 -0.00002 -0.00002 2.03571 R14 2.02855 0.00000 0.00000 0.00001 0.00001 2.02856 R15 2.03035 0.00003 0.00001 0.00002 0.00002 2.03037 A1 2.12884 -0.00007 0.00005 -0.00054 -0.00050 2.12835 A2 2.12497 0.00009 -0.00010 0.00103 0.00093 2.12590 A3 2.02937 -0.00003 0.00005 -0.00048 -0.00043 2.02894 A4 2.09354 -0.00048 0.00007 -0.00213 -0.00208 2.09146 A5 2.01815 -0.00048 0.00032 -0.00372 -0.00343 2.01472 A6 1.95267 -0.00007 -0.00010 0.00040 0.00029 1.95296 A7 1.91595 -0.00010 -0.00002 -0.00103 -0.00104 1.91491 A8 1.91363 0.00015 0.00005 0.00099 0.00104 1.91467 A9 1.90682 0.00001 0.00002 0.00008 0.00011 1.90693 A10 1.89531 0.00014 0.00008 0.00021 0.00028 1.89559 A11 1.87784 -0.00013 -0.00004 -0.00068 -0.00071 1.87712 A12 1.95335 -0.00020 -0.00009 -0.00023 -0.00032 1.95303 A13 1.89333 -0.00004 0.00005 -0.00130 -0.00126 1.89207 A14 1.90584 0.00000 -0.00014 0.00087 0.00073 1.90657 A15 1.90327 0.00011 0.00005 0.00021 0.00026 1.90353 A16 1.92355 0.00016 0.00007 0.00101 0.00108 1.92462 A17 1.88294 -0.00004 0.00008 -0.00062 -0.00055 1.88240 A18 2.18229 -0.00004 0.00000 -0.00029 -0.00032 2.18197 A19 2.01209 0.00007 0.00000 0.00060 0.00056 2.01265 A20 2.08873 -0.00003 0.00001 -0.00014 -0.00017 2.08856 A21 2.12629 0.00005 0.00002 0.00012 0.00009 2.12639 A22 2.12571 -0.00003 -0.00001 -0.00017 -0.00023 2.12548 A23 2.03114 -0.00001 -0.00001 0.00019 0.00012 2.03127 A24 3.14548 0.00050 -0.00016 0.00729 0.00712 3.15260 D1 -3.13917 -0.00010 0.00004 -0.00813 -0.00809 3.13593 D2 0.00038 -0.00028 0.00035 -0.00553 -0.00519 -0.00481 D3 1.90185 0.00011 -0.00358 0.00838 0.00477 1.90662 D4 -0.00230 -0.00010 -0.00338 0.00685 0.00348 0.00117 D5 -1.86772 -0.00018 -0.00337 0.00683 0.00349 -1.86423 D6 -1.23713 0.00021 -0.00315 0.01286 0.00968 -1.22745 D7 -3.14128 0.00000 -0.00295 0.01132 0.00838 -3.13290 D8 1.27649 -0.00008 -0.00294 0.01130 0.00839 1.28488 D9 -1.02595 -0.00008 -0.00368 0.01470 0.01104 -1.01491 D10 3.13726 0.00002 -0.00362 0.01504 0.01142 -3.13450 D11 1.07790 0.00015 -0.00359 0.01590 0.01229 1.09019 D12 1.17001 0.00020 0.00050 0.01281 0.01329 1.18330 D13 -3.01252 0.00019 0.00053 0.01206 0.01259 -2.99993 D14 -0.96460 0.00013 0.00057 0.01107 0.01163 -0.95297 D15 -2.98794 0.00004 0.00042 0.01183 0.01225 -2.97569 D16 -0.88728 0.00002 0.00046 0.01109 0.01154 -0.87574 D17 1.16063 -0.00004 0.00049 0.01009 0.01059 1.17122 D18 -0.94447 -0.00003 0.00044 0.01117 0.01162 -0.93285 D19 1.15618 -0.00005 0.00047 0.01043 0.01091 1.16710 D20 -3.07908 -0.00011 0.00051 0.00944 0.00995 -3.06913 D21 -2.04107 -0.00015 -0.00054 -0.00435 -0.00489 -2.04597 D22 1.08708 0.00009 -0.00018 0.01076 0.01058 1.09766 D23 2.14726 -0.00005 -0.00058 -0.00272 -0.00329 2.14397 D24 -1.00778 0.00019 -0.00021 0.01239 0.01218 -0.99560 D25 0.08339 -0.00016 -0.00074 -0.00268 -0.00342 0.07998 D26 -3.07164 0.00008 -0.00037 0.01242 0.01205 -3.05959 D27 3.13013 0.00042 0.00045 0.01635 0.01680 -3.13626 D28 -0.00236 -0.00027 -0.00019 -0.00335 -0.00354 -0.00590 D29 0.00252 0.00018 0.00007 0.00062 0.00070 0.00322 D30 -3.12996 -0.00051 -0.00056 -0.01908 -0.01964 3.13358 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.034529 0.001800 NO RMS Displacement 0.010792 0.001200 NO Predicted change in Energy=-2.066370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045014 -0.753205 0.261197 2 6 0 -0.371146 0.168047 1.143028 3 6 0 -0.002320 0.126931 2.605520 4 6 0 0.832890 1.366589 3.027301 5 6 0 0.019167 2.636838 2.978269 6 6 0 0.267629 3.663306 2.192239 7 1 0 0.518812 -1.626799 0.533480 8 1 0 -0.327225 -0.673058 -0.771436 9 1 0 -0.931517 1.031072 0.832333 10 1 0 0.563835 -0.773787 2.814804 11 1 0 -0.905146 0.094690 3.210463 12 1 0 1.188275 1.211675 4.042534 13 1 0 1.698920 1.450275 2.381278 14 1 0 -0.820282 2.672464 3.652451 15 1 0 -0.343640 4.545674 2.202972 16 1 0 1.099571 3.667064 1.512348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316319 0.000000 3 C 2.504459 1.508842 0.000000 4 C 3.593824 2.537063 1.553134 0.000000 5 C 4.344996 3.100868 2.537525 1.509332 0.000000 6 C 4.830345 3.704822 3.570661 2.508337 1.316516 7 H 1.074804 2.094051 2.764145 3.908729 4.940166 8 H 1.073497 2.091545 3.485595 4.465023 5.013550 9 H 2.072614 1.074876 2.196604 2.836122 2.843822 10 H 2.625267 2.134497 1.084262 2.167661 3.457708 11 H 3.186992 2.136544 1.087240 2.161491 2.714919 12 H 4.436245 3.453707 2.158517 1.086736 2.128513 13 H 3.520139 2.731766 2.166966 1.083678 2.141472 14 H 4.882300 3.573657 2.871387 2.197521 1.077249 15 H 5.651352 4.504204 4.450149 3.488598 2.091977 16 H 4.734367 3.813466 3.865453 2.767379 2.092263 6 7 8 9 10 6 C 0.000000 7 H 5.549755 0.000000 8 H 5.285950 1.824337 0.000000 9 H 3.196240 3.042540 2.416879 0.000000 10 H 4.490336 2.436000 3.696654 3.069818 0.000000 11 H 3.891941 3.486748 4.096211 2.555975 1.751771 12 H 3.206505 4.562738 5.387325 3.851172 2.416466 13 H 2.642316 3.778280 4.307367 3.081260 2.534328 14 H 2.073051 5.477665 5.568339 3.264905 3.807109 15 H 1.073470 6.452166 6.006874 3.817941 5.430885 16 H 1.074426 5.414836 5.107649 3.396497 4.658816 11 12 13 14 15 11 H 0.000000 12 H 2.514441 0.000000 13 H 3.050626 1.754270 0.000000 14 H 2.616768 2.514035 3.075062 0.000000 15 H 4.597998 4.104425 3.712861 2.416008 0.000000 16 H 4.434450 3.526847 2.455282 3.042221 1.825314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543394 -0.681671 0.179458 2 6 0 -1.355517 -0.401658 -0.313732 3 6 0 -0.701647 0.957145 -0.261637 4 6 0 0.661721 0.915761 0.481155 5 6 0 1.698589 0.134230 -0.288389 6 6 0 2.278086 -0.970398 0.132553 7 1 0 -3.148670 0.063609 0.662576 8 1 0 -2.961523 -1.668719 0.122000 9 1 0 -0.776638 -1.174756 -0.785514 10 1 0 -1.359204 1.660646 0.236690 11 1 0 -0.535365 1.322884 -1.271922 12 1 0 1.011854 1.936079 0.612890 13 1 0 0.519494 0.483710 1.464751 14 1 0 1.961813 0.541144 -1.250470 15 1 0 3.014560 -1.483284 -0.456424 16 1 0 2.046647 -1.401764 1.088979 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0215950 1.9248186 1.6557008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5804490252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692652846 A.U. after 10 cycles Convg = 0.4183D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470099 -0.000069391 0.000369999 2 6 -0.000511947 0.000357830 0.000139429 3 6 0.000262103 -0.000399518 -0.000271100 4 6 -0.000136706 0.000024677 -0.000268108 5 6 0.000399399 0.000246333 0.000377691 6 6 0.000233361 0.000173190 0.000422249 7 1 -0.000064360 -0.000088650 0.000007928 8 1 -0.000041905 0.000067041 0.000062459 9 1 -0.000044021 0.000244782 -0.000102876 10 1 -0.000030565 -0.000152746 0.000060906 11 1 0.000020180 -0.000055169 -0.000092444 12 1 -0.000030876 0.000083134 -0.000011439 13 1 -0.000063673 -0.000059490 -0.000040776 14 1 -0.000186455 -0.000160641 -0.000234024 15 1 -0.000139499 -0.000112208 -0.000211100 16 1 -0.000135133 -0.000099173 -0.000208794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511947 RMS 0.000214398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000909292 RMS 0.000216926 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Trust test= 3.49D-01 RLast= 5.66D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00248 0.00287 0.00646 0.01506 Eigenvalues --- 0.02587 0.02785 0.03293 0.03903 0.04381 Eigenvalues --- 0.04800 0.05377 0.09050 0.09162 0.11804 Eigenvalues --- 0.12730 0.14080 0.15544 0.15978 0.16002 Eigenvalues --- 0.16004 0.16096 0.16136 0.20642 0.21654 Eigenvalues --- 0.22242 0.28339 0.28633 0.29371 0.30625 Eigenvalues --- 0.36969 0.37098 0.37219 0.37229 0.37232 Eigenvalues --- 0.37237 0.37240 0.37258 0.37301 0.44449 Eigenvalues --- 0.52829 0.560261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.24606524D-06. Quartic linear search produced a step of -0.39381. Iteration 1 RMS(Cart)= 0.00327188 RMS(Int)= 0.00000896 Iteration 2 RMS(Cart)= 0.00000972 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48748 -0.00019 0.00015 -0.00039 -0.00024 2.48724 R2 2.03109 0.00004 -0.00008 0.00012 0.00004 2.03112 R3 2.02862 -0.00004 0.00002 -0.00006 -0.00004 2.02858 R4 2.85130 -0.00036 -0.00069 0.00008 -0.00061 2.85069 R5 2.03122 0.00025 0.00020 0.00008 0.00028 2.03150 R6 2.93500 0.00000 0.00019 -0.00019 0.00000 2.93499 R7 2.04896 0.00012 0.00014 0.00001 0.00015 2.04911 R8 2.05459 -0.00007 -0.00012 0.00007 -0.00005 2.05454 R9 2.85222 -0.00006 -0.00016 0.00010 -0.00006 2.85216 R10 2.05363 -0.00003 0.00002 -0.00008 -0.00007 2.05357 R11 2.04785 -0.00003 -0.00006 0.00004 -0.00002 2.04783 R12 2.48785 -0.00004 -0.00012 0.00008 -0.00005 2.48781 R13 2.03571 -0.00001 0.00001 0.00002 0.00002 2.03573 R14 2.02856 -0.00001 0.00000 -0.00002 -0.00002 2.02854 R15 2.03037 0.00003 -0.00001 0.00008 0.00007 2.03044 A1 2.12835 0.00009 0.00020 -0.00009 0.00011 2.12845 A2 2.12590 -0.00014 -0.00037 0.00014 -0.00023 2.12567 A3 2.02894 0.00005 0.00017 -0.00005 0.00012 2.02906 A4 2.09146 0.00088 0.00082 0.00074 0.00156 2.09302 A5 2.01472 0.00091 0.00135 0.00072 0.00207 2.01679 A6 1.95296 -0.00060 -0.00011 -0.00144 -0.00155 1.95141 A7 1.91491 0.00026 0.00041 0.00000 0.00041 1.91532 A8 1.91467 0.00003 -0.00041 0.00031 -0.00010 1.91457 A9 1.90693 0.00025 -0.00004 0.00114 0.00109 1.90802 A10 1.89559 0.00007 -0.00011 0.00057 0.00046 1.89605 A11 1.87712 0.00000 0.00028 -0.00054 -0.00026 1.87687 A12 1.95303 -0.00004 0.00013 -0.00047 -0.00035 1.95268 A13 1.89207 0.00008 0.00049 -0.00016 0.00034 1.89241 A14 1.90657 -0.00006 -0.00029 -0.00034 -0.00063 1.90594 A15 1.90353 -0.00004 -0.00010 0.00008 -0.00002 1.90350 A16 1.92462 0.00004 -0.00042 0.00078 0.00035 1.92497 A17 1.88240 0.00002 0.00022 0.00012 0.00034 1.88273 A18 2.18197 0.00002 0.00013 0.00000 0.00013 2.18210 A19 2.01265 -0.00004 -0.00022 0.00005 -0.00017 2.01248 A20 2.08856 0.00002 0.00007 -0.00004 0.00003 2.08859 A21 2.12639 0.00003 -0.00004 0.00021 0.00019 2.12658 A22 2.12548 0.00000 0.00009 -0.00011 0.00000 2.12547 A23 2.03127 -0.00002 -0.00005 -0.00011 -0.00014 2.03112 A24 3.15260 0.00030 -0.00281 0.00307 0.00027 3.15288 D1 3.13593 0.00005 0.00318 -0.00084 0.00235 3.13827 D2 -0.00481 -0.00016 0.00204 -0.00517 -0.00312 -0.00793 D3 1.90662 -0.00012 -0.00188 0.00670 0.00482 1.91144 D4 0.00117 -0.00001 -0.00137 0.00568 0.00431 0.00548 D5 -1.86423 0.00028 -0.00137 0.00674 0.00537 -1.85886 D6 -1.22745 -0.00015 -0.00381 0.00135 -0.00246 -1.22991 D7 -3.13290 -0.00003 -0.00330 0.00033 -0.00297 -3.13587 D8 1.28488 0.00025 -0.00330 0.00140 -0.00191 1.28297 D9 -1.01491 0.00006 -0.00435 0.00745 0.00310 -1.01181 D10 -3.13450 -0.00004 -0.00450 0.00696 0.00247 -3.13204 D11 1.09019 -0.00022 -0.00484 0.00743 0.00260 1.09278 D12 1.18330 -0.00015 -0.00524 0.00390 -0.00134 1.18197 D13 -2.99993 -0.00016 -0.00496 0.00360 -0.00136 -3.00129 D14 -0.95297 -0.00013 -0.00458 0.00346 -0.00112 -0.95409 D15 -2.97569 -0.00003 -0.00482 0.00373 -0.00109 -2.97678 D16 -0.87574 -0.00005 -0.00455 0.00343 -0.00112 -0.87686 D17 1.17122 -0.00002 -0.00417 0.00330 -0.00087 1.17035 D18 -0.93285 0.00015 -0.00458 0.00404 -0.00053 -0.93339 D19 1.16710 0.00013 -0.00430 0.00374 -0.00056 1.16654 D20 -3.06913 0.00016 -0.00392 0.00361 -0.00031 -3.06944 D21 -2.04597 0.00014 0.00193 -0.00016 0.00176 -2.04420 D22 1.09766 -0.00009 -0.00417 -0.00221 -0.00638 1.09128 D23 2.14397 0.00009 0.00130 0.00028 0.00157 2.14554 D24 -0.99560 -0.00013 -0.00480 -0.00177 -0.00656 -1.00216 D25 0.07998 0.00007 0.00135 -0.00038 0.00097 0.08095 D26 -3.05959 -0.00016 -0.00475 -0.00242 -0.00717 -3.06676 D27 -3.13626 -0.00036 -0.00661 -0.00123 -0.00784 3.13909 D28 -0.00590 0.00011 0.00139 -0.00271 -0.00132 -0.00722 D29 0.00322 -0.00012 -0.00027 0.00090 0.00063 0.00385 D30 3.13358 0.00035 0.00773 -0.00059 0.00715 3.14073 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.010851 0.001800 NO RMS Displacement 0.003274 0.001200 NO Predicted change in Energy=-7.382953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045000 -0.750850 0.262952 2 6 0 -0.370319 0.172037 1.143184 3 6 0 -0.001298 0.126930 2.605174 4 6 0 0.834188 1.366093 3.027852 5 6 0 0.020407 2.636287 2.979391 6 6 0 0.267685 3.662505 2.192703 7 1 0 0.514395 -1.626632 0.537411 8 1 0 -0.327804 -0.672258 -0.769616 9 1 0 -0.928093 1.036814 0.832174 10 1 0 0.564196 -0.774751 2.812511 11 1 0 -0.904061 0.093817 3.210119 12 1 0 1.189554 1.210770 4.042992 13 1 0 1.699987 1.449544 2.381507 14 1 0 -0.822735 2.668836 3.649125 15 1 0 -0.347712 4.542028 2.198799 16 1 0 1.099420 3.666608 1.512504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316191 0.000000 3 C 2.501681 1.508518 0.000000 4 C 3.591530 2.535465 1.553132 0.000000 5 C 4.342351 3.097879 2.537200 1.509298 0.000000 6 C 4.826946 3.700258 3.569702 2.508367 1.316490 7 H 1.074823 2.094012 2.759812 3.906529 4.937587 8 H 1.073477 2.091278 3.483463 4.463840 5.012262 9 H 2.073550 1.075025 2.197810 2.834618 2.840511 10 H 2.621438 2.134568 1.084343 2.168521 3.458141 11 H 3.183903 2.136170 1.087215 2.161809 2.715148 12 H 4.434047 3.452688 2.158740 1.086701 2.128439 13 H 3.517809 2.729768 2.166496 1.083667 2.141685 14 H 4.874965 3.566291 2.868079 2.197387 1.077262 15 H 5.643907 4.495737 4.447273 3.488664 2.092052 16 H 4.731280 3.809010 3.864561 2.767490 2.092269 6 7 8 9 10 6 C 0.000000 7 H 5.547596 0.000000 8 H 5.283948 1.824403 0.000000 9 H 3.189855 3.043288 2.418059 0.000000 10 H 4.490136 2.429868 3.692939 3.070900 0.000000 11 H 3.891485 3.480709 4.093560 2.558211 1.751651 12 H 3.206932 4.560239 5.386034 3.850199 2.418150 13 H 2.642789 3.777456 4.306223 3.078568 2.534418 14 H 2.073055 5.470075 5.561757 3.257270 3.805495 15 H 1.073458 6.446379 6.000055 3.806708 5.429213 16 H 1.074464 5.414005 5.105957 3.389612 4.658557 11 12 13 14 15 11 H 0.000000 12 H 2.514852 0.000000 13 H 3.050518 1.754447 0.000000 14 H 2.613439 2.516027 3.075330 0.000000 15 H 4.595527 4.106277 3.713477 2.416183 0.000000 16 H 4.434036 3.527412 2.455855 3.042266 1.825254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541099 -0.681415 0.179794 2 6 0 -1.352482 -0.403905 -0.312688 3 6 0 -0.702469 0.956444 -0.262095 4 6 0 0.660953 0.917148 0.480710 5 6 0 1.698020 0.135248 -0.288122 6 6 0 2.277017 -0.969496 0.133125 7 1 0 -3.147739 0.066450 0.657214 8 1 0 -2.960561 -1.667912 0.122987 9 1 0 -0.771943 -1.178118 -0.780927 10 1 0 -1.361828 1.659139 0.235164 11 1 0 -0.537066 1.321350 -1.272798 12 1 0 1.010610 1.937759 0.611140 13 1 0 0.518465 0.486097 1.464695 14 1 0 1.956078 0.537819 -1.253438 15 1 0 3.008510 -1.486577 -0.458361 16 1 0 2.045838 -1.400153 1.089976 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0207197 1.9278042 1.6577306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6422467799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692659776 A.U. after 9 cycles Convg = 0.6811D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079662 -0.000210786 -0.000066450 2 6 -0.000260653 -0.000092076 0.000189321 3 6 0.000035408 0.000112719 -0.000099596 4 6 0.000046665 0.000010200 0.000096463 5 6 -0.000015013 -0.000039429 -0.000082952 6 6 0.000068405 0.000049898 0.000098287 7 1 0.000044867 0.000028509 -0.000026649 8 1 0.000127955 0.000095824 -0.000031384 9 1 0.000054153 0.000078786 -0.000014859 10 1 -0.000005691 -0.000012615 0.000009811 11 1 0.000019027 -0.000007016 -0.000010403 12 1 0.000036823 0.000041192 0.000006144 13 1 -0.000032510 0.000007710 0.000002646 14 1 0.000001990 -0.000025509 -0.000009728 15 1 -0.000011732 -0.000014561 -0.000018400 16 1 -0.000030033 -0.000022844 -0.000042250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260653 RMS 0.000076036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233536 RMS 0.000047723 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 Trust test= 9.39D-01 RLast= 2.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00249 0.00285 0.00842 0.01573 Eigenvalues --- 0.02508 0.02799 0.03291 0.03841 0.04157 Eigenvalues --- 0.04792 0.05361 0.09132 0.09154 0.10977 Eigenvalues --- 0.12646 0.13473 0.15548 0.15907 0.15999 Eigenvalues --- 0.16004 0.16057 0.16129 0.20935 0.21581 Eigenvalues --- 0.22019 0.28300 0.28645 0.29377 0.30686 Eigenvalues --- 0.36935 0.37078 0.37219 0.37227 0.37230 Eigenvalues --- 0.37236 0.37240 0.37268 0.37333 0.43416 Eigenvalues --- 0.52991 0.576981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.85445775D-06. Quartic linear search produced a step of -0.05839. Iteration 1 RMS(Cart)= 0.00429177 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00001288 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 0.00017 0.00001 0.00034 0.00035 2.48759 R2 2.03112 -0.00001 0.00000 0.00002 0.00002 2.03114 R3 2.02858 0.00000 0.00000 -0.00002 -0.00002 2.02856 R4 2.85069 -0.00003 0.00004 0.00020 0.00024 2.85092 R5 2.03150 0.00004 -0.00002 0.00041 0.00039 2.03189 R6 2.93499 0.00005 0.00000 0.00015 0.00015 2.93514 R7 2.04911 0.00001 -0.00001 0.00005 0.00004 2.04916 R8 2.05454 -0.00002 0.00000 -0.00010 -0.00009 2.05445 R9 2.85216 -0.00005 0.00000 -0.00001 -0.00001 2.85215 R10 2.05357 0.00001 0.00000 -0.00004 -0.00004 2.05353 R11 2.04783 -0.00003 0.00000 -0.00009 -0.00009 2.04775 R12 2.48781 -0.00001 0.00000 0.00002 0.00002 2.48783 R13 2.03573 -0.00001 0.00000 -0.00003 -0.00003 2.03570 R14 2.02854 -0.00001 0.00000 -0.00003 -0.00002 2.02852 R15 2.03044 0.00000 0.00000 0.00002 0.00001 2.03045 A1 2.12845 0.00003 -0.00001 0.00023 0.00022 2.12868 A2 2.12567 -0.00004 0.00001 -0.00025 -0.00024 2.12543 A3 2.02906 0.00000 -0.00001 0.00003 0.00002 2.02908 A4 2.09302 -0.00006 -0.00009 -0.00052 -0.00061 2.09241 A5 2.01679 -0.00009 -0.00012 -0.00051 -0.00063 2.01617 A6 1.95141 0.00000 0.00009 -0.00050 -0.00041 1.95100 A7 1.91532 0.00000 -0.00002 0.00020 0.00018 1.91550 A8 1.91457 -0.00001 0.00001 0.00010 0.00010 1.91468 A9 1.90802 -0.00001 -0.00006 0.00038 0.00032 1.90834 A10 1.89605 0.00002 -0.00003 0.00006 0.00004 1.89608 A11 1.87687 -0.00001 0.00002 -0.00023 -0.00022 1.87664 A12 1.95268 -0.00007 0.00002 -0.00030 -0.00028 1.95241 A13 1.89241 0.00007 -0.00002 0.00055 0.00053 1.89295 A14 1.90594 0.00001 0.00004 -0.00035 -0.00031 1.90563 A15 1.90350 0.00001 0.00000 0.00006 0.00006 1.90357 A16 1.92497 0.00001 -0.00002 -0.00006 -0.00008 1.92490 A17 1.88273 -0.00002 -0.00002 0.00011 0.00009 1.88283 A18 2.18210 0.00001 -0.00001 0.00000 -0.00001 2.18209 A19 2.01248 -0.00003 0.00001 -0.00006 -0.00005 2.01243 A20 2.08859 0.00001 0.00000 0.00005 0.00005 2.08864 A21 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12660 A22 2.12547 0.00000 0.00000 -0.00006 -0.00006 2.12542 A23 2.03112 0.00000 0.00001 0.00003 0.00004 2.03117 A24 3.15288 0.00023 -0.00002 0.00249 0.00247 3.15535 D1 3.13827 0.00002 -0.00014 -0.00214 -0.00228 3.13600 D2 -0.00793 -0.00006 0.00018 0.00259 0.00278 -0.00515 D3 1.91144 -0.00003 -0.00028 -0.00602 -0.00630 1.90515 D4 0.00548 -0.00004 -0.00025 -0.00649 -0.00674 -0.00126 D5 -1.85886 -0.00006 -0.00031 -0.00678 -0.00710 -1.86596 D6 -1.22991 0.00008 0.00014 0.00298 0.00312 -1.22679 D7 -3.13587 0.00007 0.00017 0.00250 0.00267 -3.13320 D8 1.28297 0.00005 0.00011 0.00221 0.00232 1.28529 D9 -1.01181 -0.00005 -0.00018 -0.00448 -0.00466 -1.01647 D10 -3.13204 -0.00004 -0.00014 -0.00477 -0.00491 -3.13695 D11 1.09278 -0.00002 -0.00015 -0.00466 -0.00481 1.08797 D12 1.18197 -0.00001 0.00008 -0.00134 -0.00126 1.18071 D13 -3.00129 0.00000 0.00008 -0.00108 -0.00100 -3.00229 D14 -0.95409 0.00002 0.00007 -0.00083 -0.00076 -0.95485 D15 -2.97678 -0.00001 0.00006 -0.00115 -0.00109 -2.97787 D16 -0.87686 -0.00001 0.00007 -0.00089 -0.00083 -0.87768 D17 1.17035 0.00002 0.00005 -0.00064 -0.00059 1.16976 D18 -0.93339 -0.00002 0.00003 -0.00118 -0.00115 -0.93454 D19 1.16654 -0.00001 0.00003 -0.00092 -0.00089 1.16565 D20 -3.06944 0.00001 0.00002 -0.00067 -0.00065 -3.07009 D21 -2.04420 0.00002 -0.00010 0.00011 0.00001 -2.04419 D22 1.09128 0.00002 0.00037 -0.00179 -0.00142 1.08986 D23 2.14554 -0.00002 -0.00009 -0.00043 -0.00053 2.14501 D24 -1.00216 -0.00002 0.00038 -0.00234 -0.00195 -1.00412 D25 0.08095 -0.00001 -0.00006 -0.00057 -0.00063 0.08032 D26 -3.06676 -0.00001 0.00042 -0.00248 -0.00206 -3.06881 D27 3.13909 -0.00002 0.00046 -0.00262 -0.00216 3.13692 D28 -0.00722 0.00005 0.00008 0.00082 0.00090 -0.00632 D29 0.00385 -0.00002 -0.00004 -0.00064 -0.00068 0.00317 D30 3.14073 0.00005 -0.00042 0.00280 0.00239 -3.14007 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.013315 0.001800 NO RMS Displacement 0.004294 0.001200 NO Predicted change in Energy=-1.453567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043951 -0.747475 0.262609 2 6 0 -0.373537 0.171225 1.145905 3 6 0 -0.002752 0.126109 2.607579 4 6 0 0.834137 1.365038 3.028455 5 6 0 0.021228 2.635732 2.978673 6 6 0 0.268937 3.660773 2.190572 7 1 0 0.520859 -1.620831 0.533731 8 1 0 -0.324725 -0.665212 -0.770218 9 1 0 -0.935020 1.034577 0.836901 10 1 0 0.562158 -0.776032 2.814632 11 1 0 -0.904705 0.093898 3.213691 12 1 0 1.190247 1.210990 4.043505 13 1 0 1.699351 1.446895 2.381198 14 1 0 -0.822420 2.669119 3.647701 15 1 0 -0.346965 4.539940 2.194354 16 1 0 1.099966 3.663031 1.509492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316377 0.000000 3 C 2.502744 1.508643 0.000000 4 C 3.589380 2.535282 1.553211 0.000000 5 C 4.339048 3.096558 2.537024 1.509292 0.000000 6 C 4.821575 3.698790 3.569532 2.508366 1.316501 7 H 1.074834 2.094317 2.761668 3.903486 4.934136 8 H 1.073468 2.091301 3.484160 4.460358 5.007005 9 H 2.073529 1.075232 2.197666 2.835847 2.839946 10 H 2.623167 2.134823 1.084367 2.168841 3.458272 11 H 3.187113 2.136319 1.087166 2.161869 2.715420 12 H 4.433284 3.452914 2.159189 1.086679 2.128464 13 H 3.513229 2.729495 2.166305 1.083622 2.141589 14 H 4.872163 3.563699 2.867161 2.197334 1.077244 15 H 5.637394 4.492841 4.446475 3.488657 2.092064 16 H 4.723963 3.807376 3.864143 2.767433 2.092251 6 7 8 9 10 6 C 0.000000 7 H 5.541112 0.000000 8 H 5.275685 1.824419 0.000000 9 H 3.190430 3.043466 2.417555 0.000000 10 H 4.490063 2.432673 3.694590 3.071036 0.000000 11 H 3.891890 3.486361 4.096848 2.556350 1.751488 12 H 3.206807 4.559145 5.383977 3.850998 2.419273 13 H 2.642665 3.770003 4.299919 3.081359 2.534260 14 H 2.073081 5.468535 5.557290 3.253460 3.805276 15 H 1.073445 6.439401 5.990224 3.804742 5.428702 16 H 1.074469 5.404319 5.095146 3.391507 4.658101 11 12 13 14 15 11 H 0.000000 12 H 2.515016 0.000000 13 H 3.050369 1.754452 0.000000 14 H 2.612834 2.516670 3.075254 0.000000 15 H 4.595369 4.106615 3.713387 2.416246 0.000000 16 H 4.434153 3.527305 2.455686 3.042264 1.825271 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538045 -0.683677 0.180929 2 6 0 -1.352277 -0.401715 -0.316364 3 6 0 -0.702300 0.958659 -0.262354 4 6 0 0.660418 0.917250 0.481788 5 6 0 1.697238 0.135198 -0.287212 6 6 0 2.274743 -0.970684 0.133130 7 1 0 -3.143467 0.060570 0.665521 8 1 0 -2.954163 -1.671631 0.125013 9 1 0 -0.772516 -1.173607 -0.789843 10 1 0 -1.362142 1.660524 0.235488 11 1 0 -0.535780 1.325662 -1.272062 12 1 0 1.011229 1.937182 0.614234 13 1 0 0.516329 0.484721 1.464841 14 1 0 1.955412 0.537958 -1.252399 15 1 0 3.004699 -1.488897 -0.459241 16 1 0 2.041735 -1.402666 1.088945 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0023678 1.9307806 1.6596019 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6578743800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692660591 A.U. after 9 cycles Convg = 0.4544D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215443 0.000091435 0.000144075 2 6 -0.000239179 0.000054182 -0.000026181 3 6 -0.000046885 -0.000081680 -0.000141142 4 6 0.000035754 0.000027849 0.000030432 5 6 -0.000052652 -0.000037156 -0.000145478 6 6 -0.000052655 -0.000070612 -0.000045289 7 1 -0.000045249 -0.000009713 0.000011748 8 1 -0.000060402 -0.000013638 0.000011348 9 1 0.000108126 -0.000049450 0.000018278 10 1 0.000034479 0.000021787 -0.000003291 11 1 -0.000006118 -0.000001850 0.000003464 12 1 0.000016932 -0.000016943 0.000011373 13 1 0.000004094 0.000022178 0.000002950 14 1 0.000030083 0.000011318 0.000049387 15 1 0.000037633 0.000030568 0.000048522 16 1 0.000020596 0.000021725 0.000029806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239179 RMS 0.000070250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232846 RMS 0.000058436 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 Trust test= 5.61D-01 RLast= 1.67D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00249 0.00286 0.01112 0.01651 Eigenvalues --- 0.02450 0.02730 0.03261 0.04003 0.04502 Eigenvalues --- 0.04889 0.05361 0.08627 0.09206 0.09283 Eigenvalues --- 0.12659 0.13052 0.15575 0.15830 0.16003 Eigenvalues --- 0.16009 0.16043 0.16190 0.21163 0.21473 Eigenvalues --- 0.21995 0.28286 0.28639 0.29233 0.31550 Eigenvalues --- 0.36889 0.37124 0.37222 0.37229 0.37233 Eigenvalues --- 0.37234 0.37252 0.37295 0.37425 0.42208 Eigenvalues --- 0.53196 0.597721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.50930753D-07. Quartic linear search produced a step of -0.30524. Iteration 1 RMS(Cart)= 0.00091019 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 -0.00015 -0.00011 -0.00003 -0.00014 2.48745 R2 2.03114 -0.00001 -0.00001 -0.00002 -0.00003 2.03112 R3 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R4 2.85092 -0.00013 -0.00007 -0.00024 -0.00031 2.85061 R5 2.03189 -0.00010 -0.00012 -0.00013 -0.00025 2.03164 R6 2.93514 0.00001 -0.00005 0.00010 0.00006 2.93520 R7 2.04916 0.00000 -0.00001 0.00002 0.00001 2.04916 R8 2.05445 0.00001 0.00003 -0.00002 0.00001 2.05445 R9 2.85215 -0.00003 0.00000 -0.00015 -0.00015 2.85200 R10 2.05353 0.00002 0.00001 0.00003 0.00004 2.05357 R11 2.04775 0.00000 0.00003 -0.00004 -0.00001 2.04774 R12 2.48783 -0.00003 -0.00001 -0.00004 -0.00005 2.48778 R13 2.03570 0.00001 0.00001 0.00000 0.00001 2.03571 R14 2.02852 0.00000 0.00001 0.00000 0.00000 2.02852 R15 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 A1 2.12868 0.00000 -0.00007 0.00004 -0.00003 2.12865 A2 2.12543 -0.00002 0.00007 -0.00007 0.00000 2.12543 A3 2.02908 0.00002 -0.00001 0.00003 0.00002 2.02910 A4 2.09241 0.00023 0.00019 0.00032 0.00051 2.09292 A5 2.01617 0.00023 0.00019 0.00031 0.00050 2.01666 A6 1.95100 -0.00007 0.00012 -0.00043 -0.00030 1.95070 A7 1.91550 0.00004 -0.00005 0.00002 -0.00003 1.91547 A8 1.91468 0.00001 -0.00003 0.00026 0.00023 1.91490 A9 1.90834 0.00001 -0.00010 0.00000 -0.00010 1.90824 A10 1.89608 -0.00002 -0.00001 0.00020 0.00018 1.89627 A11 1.87664 0.00003 0.00007 -0.00003 0.00004 1.87668 A12 1.95241 -0.00001 0.00008 -0.00031 -0.00023 1.95218 A13 1.89295 -0.00001 -0.00016 0.00039 0.00022 1.89317 A14 1.90563 0.00002 0.00009 -0.00008 0.00002 1.90565 A15 1.90357 0.00002 -0.00002 0.00019 0.00017 1.90373 A16 1.92490 -0.00001 0.00002 -0.00016 -0.00014 1.92476 A17 1.88283 -0.00001 -0.00003 0.00000 -0.00003 1.88280 A18 2.18209 0.00002 0.00000 0.00009 0.00009 2.18218 A19 2.01243 -0.00002 0.00002 -0.00017 -0.00015 2.01228 A20 2.08864 0.00001 -0.00002 0.00009 0.00007 2.08872 A21 2.12660 0.00000 -0.00001 0.00002 0.00001 2.12661 A22 2.12542 0.00001 0.00002 0.00002 0.00003 2.12545 A23 2.03117 0.00000 -0.00001 -0.00004 -0.00005 2.03112 A24 3.15535 0.00011 -0.00075 0.00197 0.00121 3.15656 D1 3.13600 0.00003 0.00069 -0.00057 0.00013 3.13612 D2 -0.00515 -0.00007 -0.00085 -0.00097 -0.00182 -0.00697 D3 1.90515 -0.00006 0.00192 -0.00093 0.00099 1.90614 D4 -0.00126 0.00003 0.00206 -0.00060 0.00146 0.00020 D5 -1.86596 0.00009 0.00217 -0.00048 0.00169 -1.86427 D6 -1.22679 -0.00009 -0.00095 -0.00016 -0.00112 -1.22791 D7 -3.13320 0.00001 -0.00082 0.00017 -0.00065 -3.13385 D8 1.28529 0.00006 -0.00071 0.00029 -0.00042 1.28487 D9 -1.01647 0.00001 0.00142 -0.00026 0.00116 -1.01530 D10 -3.13695 0.00002 0.00150 0.00001 0.00151 -3.13544 D11 1.08797 -0.00005 0.00147 -0.00012 0.00135 1.08932 D12 1.18071 -0.00002 0.00038 -0.00025 0.00014 1.18085 D13 -3.00229 -0.00002 0.00030 0.00005 0.00035 -3.00194 D14 -0.95485 -0.00001 0.00023 0.00022 0.00045 -0.95439 D15 -2.97787 -0.00001 0.00033 -0.00050 -0.00017 -2.97804 D16 -0.87768 0.00000 0.00025 -0.00021 0.00004 -0.87764 D17 1.16976 0.00000 0.00018 -0.00004 0.00014 1.16990 D18 -0.93454 0.00002 0.00035 -0.00043 -0.00008 -0.93462 D19 1.16565 0.00003 0.00027 -0.00014 0.00014 1.16578 D20 -3.07009 0.00003 0.00020 0.00004 0.00024 -3.06986 D21 -2.04419 -0.00003 0.00000 -0.00111 -0.00111 -2.04531 D22 1.08986 0.00002 0.00043 0.00042 0.00085 1.09071 D23 2.14501 -0.00002 0.00016 -0.00152 -0.00136 2.14366 D24 -1.00412 0.00003 0.00060 0.00001 0.00060 -1.00351 D25 0.08032 -0.00002 0.00019 -0.00154 -0.00134 0.07897 D26 -3.06881 0.00003 0.00063 -0.00001 0.00062 -3.06819 D27 3.13692 0.00009 0.00066 0.00118 0.00184 3.13876 D28 -0.00632 -0.00001 -0.00027 0.00123 0.00095 -0.00537 D29 0.00317 0.00003 0.00021 -0.00041 -0.00020 0.00297 D30 -3.14007 -0.00006 -0.00073 -0.00036 -0.00109 -3.14116 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-5.704020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043527 -0.747660 0.263160 2 6 0 -0.373744 0.171490 1.145640 3 6 0 -0.003034 0.126052 2.607153 4 6 0 0.833962 1.365004 3.027862 5 6 0 0.020803 2.635449 2.978195 6 6 0 0.268724 3.661028 2.190904 7 1 0 0.520190 -1.621352 0.535419 8 1 0 -0.324163 -0.666346 -0.769787 9 1 0 -0.934117 1.035208 0.836104 10 1 0 0.562084 -0.776025 2.813934 11 1 0 -0.904866 0.093613 3.213441 12 1 0 1.190614 1.211056 4.042761 13 1 0 1.698852 1.447077 2.380212 14 1 0 -0.822202 2.668858 3.648041 15 1 0 -0.346482 4.540677 2.195968 16 1 0 1.099716 3.663648 1.509774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316302 0.000000 3 C 2.501863 1.508480 0.000000 4 C 3.588441 2.534914 1.553241 0.000000 5 C 4.338315 3.095968 2.536791 1.509213 0.000000 6 C 4.821849 3.698949 3.569758 2.508330 1.316475 7 H 1.074821 2.094223 2.760302 3.902441 4.933244 8 H 1.073474 2.091241 3.483496 4.459795 5.006817 9 H 2.073652 1.075100 2.197748 2.835255 2.839225 10 H 2.621835 2.134658 1.084371 2.168798 3.458051 11 H 3.186504 2.136342 1.087169 2.162035 2.715351 12 H 4.432274 3.452712 2.159398 1.086702 2.128533 13 H 3.512073 2.728909 2.166339 1.083615 2.141415 14 H 4.871996 3.563701 2.867114 2.197165 1.077249 15 H 5.638620 4.493744 4.447015 3.488610 2.092050 16 H 4.724478 3.807736 3.864568 2.767487 2.092250 6 7 8 9 10 6 C 0.000000 7 H 5.541427 0.000000 8 H 5.276683 1.824426 0.000000 9 H 3.190180 3.043473 2.417894 0.000000 10 H 4.490175 2.430630 3.693307 3.070993 0.000000 11 H 3.892216 3.484780 4.096445 2.557184 1.751519 12 H 3.206496 4.557790 5.383289 3.850721 2.419412 13 H 2.642477 3.769318 4.299027 3.080005 2.534272 14 H 2.073106 5.467753 5.557771 3.253971 3.805154 15 H 1.073446 6.440431 5.992436 3.805636 5.429060 16 H 1.074473 5.405224 5.096340 3.391019 4.658388 11 12 13 14 15 11 H 0.000000 12 H 2.515449 0.000000 13 H 3.050489 1.754446 0.000000 14 H 2.612966 2.516429 3.075036 0.000000 15 H 4.596022 4.106055 3.713179 2.416306 0.000000 16 H 4.434634 3.526967 2.455568 3.042295 1.825248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537735 -0.683487 0.181100 2 6 0 -1.352019 -0.402274 -0.316543 3 6 0 -0.702700 0.958230 -0.262444 4 6 0 0.659937 0.916923 0.481918 5 6 0 1.696778 0.135312 -0.287347 6 6 0 2.275356 -0.969978 0.132997 7 1 0 -3.143226 0.061528 0.664394 8 1 0 -2.954525 -1.671168 0.125239 9 1 0 -0.771884 -1.174426 -0.788838 10 1 0 -1.362770 1.659694 0.235670 11 1 0 -0.536311 1.325617 -1.272037 12 1 0 1.010590 1.936849 0.615019 13 1 0 0.515867 0.483793 1.464701 14 1 0 1.955366 0.539018 -1.252033 15 1 0 3.006522 -1.486969 -0.458950 16 1 0 2.042678 -1.402293 1.088746 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063095 1.9307656 1.6598185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6712328922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661154 A.U. after 8 cycles Convg = 0.5503D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020403 -0.000008265 -0.000006557 2 6 -0.000039780 -0.000032616 0.000016523 3 6 -0.000011646 -0.000011277 -0.000020733 4 6 -0.000009532 -0.000020479 -0.000024431 5 6 0.000026545 0.000044230 0.000046102 6 6 -0.000031019 -0.000027385 -0.000045558 7 1 -0.000005526 0.000009629 0.000000949 8 1 -0.000000492 0.000006092 -0.000007086 9 1 0.000022930 -0.000012513 0.000002073 10 1 0.000012619 0.000016406 -0.000006011 11 1 0.000003639 0.000016196 0.000012924 12 1 -0.000011492 -0.000001944 0.000000896 13 1 0.000013391 -0.000001497 -0.000002489 14 1 -0.000007703 0.000005413 -0.000000401 15 1 0.000005694 0.000007502 0.000013348 16 1 0.000011968 0.000010509 0.000020451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046102 RMS 0.000018807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062294 RMS 0.000015586 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 Trust test= 9.88D-01 RLast= 5.62D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00253 0.00281 0.01115 0.01768 Eigenvalues --- 0.02318 0.02798 0.03266 0.04209 0.04568 Eigenvalues --- 0.04821 0.05388 0.07571 0.09261 0.09520 Eigenvalues --- 0.12687 0.13123 0.15592 0.15863 0.16003 Eigenvalues --- 0.16012 0.16085 0.16187 0.21166 0.21649 Eigenvalues --- 0.23454 0.28390 0.28699 0.29410 0.31254 Eigenvalues --- 0.36929 0.37102 0.37229 0.37231 0.37234 Eigenvalues --- 0.37240 0.37255 0.37308 0.37367 0.43935 Eigenvalues --- 0.53247 0.606791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66535069D-07. Quartic linear search produced a step of -0.01234. Iteration 1 RMS(Cart)= 0.00088181 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00001 0.00000 -0.00001 0.00000 2.48745 R2 2.03112 -0.00001 0.00000 -0.00003 -0.00003 2.03109 R3 2.02857 0.00001 0.00000 0.00002 0.00002 2.02859 R4 2.85061 -0.00001 0.00000 -0.00006 -0.00006 2.85056 R5 2.03164 -0.00002 0.00000 -0.00010 -0.00010 2.03155 R6 2.93520 0.00001 0.00000 0.00006 0.00006 2.93526 R7 2.04916 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R8 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R9 2.85200 0.00003 0.00000 0.00007 0.00007 2.85207 R10 2.05357 0.00000 0.00000 0.00000 0.00000 2.05357 R11 2.04774 0.00001 0.00000 0.00002 0.00002 2.04776 R12 2.48778 0.00000 0.00000 -0.00001 -0.00001 2.48777 R13 2.03571 0.00001 0.00000 0.00001 0.00001 2.03572 R14 2.02852 0.00000 0.00000 0.00001 0.00001 2.02853 R15 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 A1 2.12865 0.00000 0.00000 -0.00002 -0.00002 2.12863 A2 2.12543 0.00000 0.00000 -0.00002 -0.00002 2.12542 A3 2.02910 0.00001 0.00000 0.00003 0.00003 2.02914 A4 2.09292 -0.00002 -0.00001 -0.00002 -0.00002 2.09290 A5 2.01666 -0.00002 -0.00001 -0.00001 -0.00001 2.01665 A6 1.95070 0.00004 0.00000 0.00009 0.00010 1.95079 A7 1.91547 -0.00002 0.00000 -0.00011 -0.00011 1.91536 A8 1.91490 0.00000 0.00000 0.00021 0.00021 1.91511 A9 1.90824 -0.00002 0.00000 -0.00022 -0.00022 1.90803 A10 1.89627 -0.00003 0.00000 -0.00007 -0.00008 1.89619 A11 1.87668 0.00001 0.00000 0.00010 0.00010 1.87678 A12 1.95218 0.00006 0.00000 0.00024 0.00024 1.95242 A13 1.89317 -0.00003 0.00000 -0.00016 -0.00016 1.89300 A14 1.90565 -0.00001 0.00000 0.00007 0.00007 1.90572 A15 1.90373 -0.00002 0.00000 -0.00020 -0.00020 1.90353 A16 1.92476 -0.00001 0.00000 0.00006 0.00006 1.92482 A17 1.88280 0.00001 0.00000 -0.00002 -0.00002 1.88277 A18 2.18218 0.00000 0.00000 0.00002 0.00002 2.18220 A19 2.01228 0.00001 0.00000 0.00001 0.00001 2.01229 A20 2.08872 -0.00001 0.00000 -0.00003 -0.00003 2.08869 A21 2.12661 0.00000 0.00000 -0.00003 -0.00003 2.12659 A22 2.12545 0.00000 0.00000 0.00001 0.00001 2.12547 A23 2.03112 0.00000 0.00000 0.00001 0.00001 2.03113 A24 3.15656 0.00004 -0.00001 0.00077 0.00075 3.15731 D1 3.13612 0.00001 0.00000 -0.00025 -0.00026 3.13587 D2 -0.00697 -0.00001 0.00002 -0.00046 -0.00044 -0.00741 D3 1.90614 -0.00001 -0.00001 -0.00118 -0.00119 1.90494 D4 0.00020 0.00001 -0.00002 -0.00079 -0.00080 -0.00061 D5 -1.86427 -0.00001 -0.00002 -0.00090 -0.00092 -1.86519 D6 -1.22791 -0.00001 0.00001 -0.00101 -0.00100 -1.22891 D7 -3.13385 0.00001 0.00001 -0.00062 -0.00061 -3.13446 D8 1.28487 0.00000 0.00001 -0.00073 -0.00072 1.28415 D9 -1.01530 0.00000 -0.00001 -0.00084 -0.00086 -1.01616 D10 -3.13544 0.00000 -0.00002 -0.00055 -0.00057 -3.13600 D11 1.08932 -0.00001 -0.00002 -0.00073 -0.00075 1.08857 D12 1.18085 0.00002 0.00000 0.00103 0.00103 1.18187 D13 -3.00194 0.00001 0.00000 0.00083 0.00082 -3.00112 D14 -0.95439 0.00000 -0.00001 0.00074 0.00074 -0.95366 D15 -2.97804 0.00001 0.00000 0.00080 0.00080 -2.97724 D16 -0.87764 0.00000 0.00000 0.00060 0.00060 -0.87704 D17 1.16990 0.00000 0.00000 0.00052 0.00051 1.17042 D18 -0.93462 0.00000 0.00000 0.00076 0.00076 -0.93386 D19 1.16578 -0.00001 0.00000 0.00055 0.00055 1.16634 D20 -3.06986 -0.00002 0.00000 0.00047 0.00047 -3.06939 D21 -2.04531 -0.00001 0.00001 -0.00059 -0.00057 -2.04588 D22 1.09071 -0.00001 -0.00001 -0.00100 -0.00101 1.08970 D23 2.14366 0.00000 0.00002 -0.00041 -0.00039 2.14327 D24 -1.00351 0.00000 -0.00001 -0.00082 -0.00083 -1.00434 D25 0.07897 0.00001 0.00002 -0.00030 -0.00028 0.07870 D26 -3.06819 0.00001 -0.00001 -0.00071 -0.00072 -3.06891 D27 3.13876 0.00001 -0.00002 0.00011 0.00009 3.13884 D28 -0.00537 -0.00002 -0.00001 -0.00068 -0.00069 -0.00606 D29 0.00297 0.00002 0.00000 0.00054 0.00054 0.00351 D30 -3.14116 -0.00002 0.00001 -0.00025 -0.00023 -3.14139 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002259 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-8.334961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043048 -0.748073 0.263236 2 6 0 -0.374399 0.170804 1.145571 3 6 0 -0.003645 0.126097 2.607065 4 6 0 0.833824 1.364981 3.027155 5 6 0 0.021007 2.635721 2.978324 6 6 0 0.268926 3.661566 2.191387 7 1 0 0.521311 -1.621255 0.535743 8 1 0 -0.323511 -0.667089 -0.769794 9 1 0 -0.935169 1.034099 0.835751 10 1 0 0.561408 -0.775935 2.814175 11 1 0 -0.905332 0.094212 3.213598 12 1 0 1.191036 1.210888 4.041834 13 1 0 1.698376 1.446899 2.379016 14 1 0 -0.821997 2.668938 3.648190 15 1 0 -0.345998 4.541412 2.197138 16 1 0 1.100021 3.664511 1.510392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316300 0.000000 3 C 2.501851 1.508450 0.000000 4 C 3.587917 2.534999 1.553275 0.000000 5 C 4.338879 3.096957 2.537056 1.509251 0.000000 6 C 4.822864 3.700408 3.570242 2.508371 1.316469 7 H 1.074805 2.094197 2.760288 3.901589 4.933391 8 H 1.073485 2.091239 3.483480 4.459322 5.007558 9 H 2.073594 1.075048 2.197671 2.835678 2.840789 10 H 2.621723 2.134546 1.084362 2.168661 3.458088 11 H 3.187101 2.136466 1.087170 2.162008 2.715277 12 H 4.431511 3.452636 2.159304 1.086700 2.128419 13 H 3.510981 2.728773 2.166426 1.083626 2.141503 14 H 4.872437 3.564284 2.866999 2.197210 1.077255 15 H 5.640072 4.495422 4.447500 3.488643 2.092033 16 H 4.725770 3.809593 3.865378 2.767539 2.092249 6 7 8 9 10 6 C 0.000000 7 H 5.541936 0.000000 8 H 5.277958 1.824441 0.000000 9 H 3.192363 3.043393 2.417838 0.000000 10 H 4.490526 2.430520 3.693205 3.070851 0.000000 11 H 3.892277 3.485547 4.097012 2.557036 1.751576 12 H 3.206284 4.556560 5.382603 3.851099 2.418893 13 H 2.642590 3.767851 4.297904 3.080200 2.534374 14 H 2.073089 5.467866 5.558431 3.255046 3.804805 15 H 1.073450 6.441345 5.994304 3.808116 5.429393 16 H 1.074468 5.405938 5.097887 3.393553 4.659133 11 12 13 14 15 11 H 0.000000 12 H 2.515492 0.000000 13 H 3.050506 1.754439 0.000000 14 H 2.612476 2.516578 3.075136 0.000000 15 H 4.596046 4.105821 3.713295 2.416255 0.000000 16 H 4.435018 3.526577 2.455675 3.042285 1.825252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537920 -0.683422 0.181433 2 6 0 -1.352644 -0.402163 -0.317225 3 6 0 -0.702810 0.958043 -0.262663 4 6 0 0.659547 0.916223 0.482253 5 6 0 1.697117 0.135602 -0.287108 6 6 0 2.276202 -0.969576 0.132813 7 1 0 -3.142852 0.061490 0.665549 8 1 0 -2.954932 -1.671014 0.125459 9 1 0 -0.772982 -1.174243 -0.790102 10 1 0 -1.362754 1.659543 0.235544 11 1 0 -0.535858 1.325743 -1.272050 12 1 0 1.009926 1.936123 0.616253 13 1 0 0.515149 0.482358 1.464676 14 1 0 1.955488 0.539735 -1.251680 15 1 0 3.007917 -1.485756 -0.459173 16 1 0 2.043941 -1.402220 1.088509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087551 1.9299250 1.6594810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6620328072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.692661212 A.U. after 8 cycles Convg = 0.3905D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013183 -0.000016374 -0.000005742 2 6 0.000019359 0.000008276 0.000014592 3 6 0.000008827 -0.000007911 -0.000003656 4 6 -0.000004669 0.000005415 0.000008040 5 6 -0.000017738 -0.000017217 -0.000024887 6 6 0.000008718 0.000006672 0.000002805 7 1 0.000001895 0.000000048 0.000000795 8 1 0.000005971 0.000005142 0.000000441 9 1 -0.000018749 0.000014318 -0.000008380 10 1 0.000003373 0.000002654 0.000004425 11 1 0.000003401 0.000003326 -0.000000365 12 1 -0.000000374 -0.000008854 0.000005419 13 1 0.000000602 -0.000001140 -0.000000849 14 1 0.000004893 0.000005796 0.000008120 15 1 -0.000000232 0.000000373 0.000000733 16 1 -0.000002095 -0.000000523 -0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024887 RMS 0.000008845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023693 RMS 0.000004988 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 Trust test= 6.92D-01 RLast= 3.98D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00252 0.00335 0.01102 0.01905 Eigenvalues --- 0.02359 0.02818 0.03326 0.04170 0.04591 Eigenvalues --- 0.04796 0.05388 0.07267 0.09283 0.09598 Eigenvalues --- 0.12700 0.13125 0.15585 0.15850 0.15998 Eigenvalues --- 0.16007 0.16087 0.16182 0.21092 0.21669 Eigenvalues --- 0.23215 0.28566 0.28774 0.29477 0.31918 Eigenvalues --- 0.36916 0.37025 0.37224 0.37230 0.37234 Eigenvalues --- 0.37236 0.37260 0.37298 0.37415 0.43784 Eigenvalues --- 0.53275 0.604831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52064686D-08. Quartic linear search produced a step of -0.23564. Iteration 1 RMS(Cart)= 0.00036213 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48745 0.00001 0.00000 0.00001 0.00001 2.48746 R2 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 R3 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R4 2.85056 0.00000 0.00001 -0.00002 0.00000 2.85055 R5 2.03155 0.00002 0.00002 0.00004 0.00006 2.03161 R6 2.93526 -0.00001 -0.00001 -0.00002 -0.00004 2.93523 R7 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R8 2.05445 0.00000 0.00000 -0.00001 -0.00001 2.05445 R9 2.85207 0.00000 -0.00002 0.00003 0.00001 2.85208 R10 2.05357 0.00001 0.00000 0.00001 0.00001 2.05358 R11 2.04776 0.00000 -0.00001 0.00001 0.00000 2.04776 R12 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R13 2.03572 0.00000 0.00000 0.00001 0.00000 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.12863 0.00000 0.00000 -0.00001 0.00000 2.12863 A2 2.12542 0.00000 0.00000 -0.00002 -0.00001 2.12541 A3 2.02914 0.00000 -0.00001 0.00002 0.00001 2.02915 A4 2.09290 0.00000 0.00001 -0.00002 -0.00001 2.09288 A5 2.01665 0.00001 0.00000 0.00002 0.00003 2.01668 A6 1.95079 -0.00001 -0.00002 0.00001 -0.00001 1.95078 A7 1.91536 0.00001 0.00003 0.00005 0.00007 1.91543 A8 1.91511 0.00000 -0.00005 0.00003 -0.00002 1.91509 A9 1.90803 0.00000 0.00005 -0.00006 -0.00001 1.90802 A10 1.89619 0.00000 0.00002 -0.00007 -0.00005 1.89614 A11 1.87678 0.00000 -0.00002 0.00004 0.00002 1.87680 A12 1.95242 0.00000 -0.00006 0.00007 0.00001 1.95243 A13 1.89300 0.00000 0.00004 -0.00009 -0.00005 1.89296 A14 1.90572 0.00000 -0.00002 -0.00001 -0.00002 1.90569 A15 1.90353 0.00001 0.00005 0.00000 0.00005 1.90358 A16 1.92482 0.00000 -0.00002 0.00001 0.00000 1.92482 A17 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A18 2.18220 0.00000 0.00000 0.00000 -0.00001 2.18219 A19 2.01229 0.00000 0.00000 0.00002 0.00002 2.01231 A20 2.08869 0.00000 0.00001 -0.00002 -0.00001 2.08868 A21 2.12659 0.00000 0.00001 -0.00001 -0.00001 2.12658 A22 2.12547 0.00000 0.00000 0.00001 0.00000 2.12547 A23 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A24 3.15731 -0.00001 -0.00018 0.00005 -0.00013 3.15718 D1 3.13587 0.00000 0.00006 -0.00001 0.00005 3.13591 D2 -0.00741 0.00001 0.00010 0.00012 0.00023 -0.00718 D3 1.90494 0.00000 0.00028 -0.00014 0.00014 1.90509 D4 -0.00061 0.00000 0.00019 -0.00009 0.00010 -0.00051 D5 -1.86519 0.00000 0.00022 -0.00018 0.00004 -1.86515 D6 -1.22891 0.00000 0.00024 0.00014 0.00037 -1.22853 D7 -3.13446 0.00000 0.00014 0.00019 0.00033 -3.13413 D8 1.28415 0.00000 0.00017 0.00010 0.00027 1.28442 D9 -1.01616 0.00000 0.00020 -0.00012 0.00008 -1.01608 D10 -3.13600 0.00000 0.00013 -0.00008 0.00005 -3.13595 D11 1.08857 0.00000 0.00018 -0.00018 0.00000 1.08857 D12 1.18187 -0.00001 -0.00024 -0.00034 -0.00058 1.18129 D13 -3.00112 0.00000 -0.00019 -0.00035 -0.00055 -3.00166 D14 -0.95366 0.00000 -0.00017 -0.00039 -0.00057 -0.95422 D15 -2.97724 0.00000 -0.00019 -0.00031 -0.00050 -2.97774 D16 -0.87704 0.00000 -0.00014 -0.00032 -0.00046 -0.87751 D17 1.17042 0.00000 -0.00012 -0.00037 -0.00049 1.16993 D18 -0.93386 0.00000 -0.00018 -0.00034 -0.00051 -0.93437 D19 1.16634 0.00000 -0.00013 -0.00035 -0.00048 1.16586 D20 -3.06939 0.00000 -0.00011 -0.00039 -0.00050 -3.06989 D21 -2.04588 0.00000 0.00014 0.00007 0.00020 -2.04568 D22 1.08970 0.00001 0.00024 0.00025 0.00049 1.09018 D23 2.14327 0.00000 0.00009 0.00013 0.00022 2.14349 D24 -1.00434 0.00001 0.00020 0.00031 0.00051 -1.00383 D25 0.07870 -0.00001 0.00007 0.00011 0.00018 0.07887 D26 -3.06891 0.00000 0.00017 0.00029 0.00046 -3.06845 D27 3.13884 0.00000 -0.00002 0.00019 0.00017 3.13902 D28 -0.00606 0.00001 0.00016 -0.00003 0.00013 -0.00593 D29 0.00351 0.00000 -0.00013 0.00000 -0.00013 0.00339 D30 -3.14139 0.00000 0.00005 -0.00022 -0.00017 -3.14156 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.365083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,9) 1.075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5093 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0867 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0836 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.9615 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7775 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2609 -DE/DX = 0.0 ! ! A4 A(1,2,9) 119.9143 -DE/DX = 0.0 ! ! A5 A(3,2,9) 115.5455 -DE/DX = 0.0 ! ! A6 A(2,3,4) 111.7721 -DE/DX = 0.0 ! ! A7 A(2,3,10) 109.7419 -DE/DX = 0.0 ! ! A8 A(2,3,11) 109.7277 -DE/DX = 0.0 ! ! A9 A(4,3,10) 109.3218 -DE/DX = 0.0 ! ! A10 A(4,3,11) 108.6437 -DE/DX = 0.0 ! ! A11 A(10,3,11) 107.5317 -DE/DX = 0.0 ! ! A12 A(3,4,5) 111.8655 -DE/DX = 0.0 ! ! A13 A(3,4,12) 108.4612 -DE/DX = 0.0 ! ! A14 A(3,4,13) 109.1895 -DE/DX = 0.0 ! ! A15 A(5,4,12) 109.0644 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.2842 -DE/DX = 0.0 ! ! A17 A(12,4,13) 107.875 -DE/DX = 0.0 ! ! A18 A(4,5,6) 125.0306 -DE/DX = 0.0 ! ! A19 A(4,5,14) 115.2957 -DE/DX = 0.0 ! ! A20 A(6,5,14) 119.6729 -DE/DX = 0.0 ! ! A21 A(5,6,15) 121.8446 -DE/DX = 0.0 ! ! A22 A(5,6,16) 121.7802 -DE/DX = 0.0 ! ! A23 A(15,6,16) 116.375 -DE/DX = 0.0 ! ! A24 L(1,2,3,9,-2) 180.9006 -DE/DX = 0.0 ! ! D1 D(7,1,2,9) 179.672 -DE/DX = 0.0 ! ! D2 D(8,1,2,9) -0.4247 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) 109.1453 -DE/DX = 0.0 ! ! D4 D(7,1,3,10) -0.0347 -DE/DX = 0.0 ! ! D5 D(7,1,3,11) -106.8674 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) -70.4112 -DE/DX = 0.0 ! ! D7 D(8,1,3,10) -179.5912 -DE/DX = 0.0 ! ! D8 D(8,1,3,11) 73.5761 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) -58.2217 -DE/DX = 0.0 ! ! D10 D(9,2,3,10) -179.6798 -DE/DX = 0.0 ! ! D11 D(9,2,3,11) 62.3707 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) 67.7163 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) -171.9514 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -54.6404 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -170.5832 -DE/DX = 0.0 ! ! D16 D(10,3,4,12) -50.2509 -DE/DX = 0.0 ! ! D17 D(10,3,4,13) 67.0601 -DE/DX = 0.0 ! ! D18 D(11,3,4,5) -53.5062 -DE/DX = 0.0 ! ! D19 D(11,3,4,12) 66.8261 -DE/DX = 0.0 ! ! D20 D(11,3,4,13) -175.8629 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -117.2204 -DE/DX = 0.0 ! ! D22 D(3,4,5,14) 62.4349 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 122.8 -DE/DX = 0.0 ! ! D24 D(12,4,5,14) -57.5446 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 4.5089 -DE/DX = 0.0 ! ! D26 D(13,4,5,14) -175.8358 -DE/DX = 0.0 ! ! D27 D(4,5,6,15) 179.8426 -DE/DX = 0.0 ! ! D28 D(4,5,6,16) -0.3471 -DE/DX = 0.0 ! ! D29 D(14,5,6,15) 0.2012 -DE/DX = 0.0 ! ! D30 D(14,5,6,16) -179.9884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043048 -0.748073 0.263236 2 6 0 -0.374399 0.170804 1.145571 3 6 0 -0.003645 0.126097 2.607065 4 6 0 0.833824 1.364981 3.027155 5 6 0 0.021007 2.635721 2.978324 6 6 0 0.268926 3.661566 2.191387 7 1 0 0.521311 -1.621255 0.535743 8 1 0 -0.323511 -0.667089 -0.769794 9 1 0 -0.935169 1.034099 0.835751 10 1 0 0.561408 -0.775935 2.814175 11 1 0 -0.905332 0.094212 3.213598 12 1 0 1.191036 1.210888 4.041834 13 1 0 1.698376 1.446899 2.379016 14 1 0 -0.821997 2.668938 3.648190 15 1 0 -0.345998 4.541412 2.197138 16 1 0 1.100021 3.664511 1.510392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316300 0.000000 3 C 2.501851 1.508450 0.000000 4 C 3.587917 2.534999 1.553275 0.000000 5 C 4.338879 3.096957 2.537056 1.509251 0.000000 6 C 4.822864 3.700408 3.570242 2.508371 1.316469 7 H 1.074805 2.094197 2.760288 3.901589 4.933391 8 H 1.073485 2.091239 3.483480 4.459322 5.007558 9 H 2.073594 1.075048 2.197671 2.835678 2.840789 10 H 2.621723 2.134546 1.084362 2.168661 3.458088 11 H 3.187101 2.136466 1.087170 2.162008 2.715277 12 H 4.431511 3.452636 2.159304 1.086700 2.128419 13 H 3.510981 2.728773 2.166426 1.083626 2.141503 14 H 4.872437 3.564284 2.866999 2.197210 1.077255 15 H 5.640072 4.495422 4.447500 3.488643 2.092033 16 H 4.725770 3.809593 3.865378 2.767539 2.092249 6 7 8 9 10 6 C 0.000000 7 H 5.541936 0.000000 8 H 5.277958 1.824441 0.000000 9 H 3.192363 3.043393 2.417838 0.000000 10 H 4.490526 2.430520 3.693205 3.070851 0.000000 11 H 3.892277 3.485547 4.097012 2.557036 1.751576 12 H 3.206284 4.556560 5.382603 3.851099 2.418893 13 H 2.642590 3.767851 4.297904 3.080200 2.534374 14 H 2.073089 5.467866 5.558431 3.255046 3.804805 15 H 1.073450 6.441345 5.994304 3.808116 5.429393 16 H 1.074468 5.405938 5.097887 3.393553 4.659133 11 12 13 14 15 11 H 0.000000 12 H 2.515492 0.000000 13 H 3.050506 1.754439 0.000000 14 H 2.612476 2.516578 3.075136 0.000000 15 H 4.596046 4.105821 3.713295 2.416255 0.000000 16 H 4.435018 3.526577 2.455675 3.042285 1.825252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537920 -0.683422 0.181433 2 6 0 -1.352644 -0.402163 -0.317225 3 6 0 -0.702810 0.958043 -0.262663 4 6 0 0.659547 0.916223 0.482253 5 6 0 1.697117 0.135602 -0.287108 6 6 0 2.276202 -0.969576 0.132813 7 1 0 -3.142852 0.061490 0.665549 8 1 0 -2.954932 -1.671014 0.125459 9 1 0 -0.772982 -1.174243 -0.790102 10 1 0 -1.362754 1.659543 0.235544 11 1 0 -0.535858 1.325743 -1.272050 12 1 0 1.009926 1.936123 0.616253 13 1 0 0.515149 0.482358 1.464676 14 1 0 1.955488 0.539735 -1.251680 15 1 0 3.007917 -1.485756 -0.459173 16 1 0 2.043941 -1.402220 1.088509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0087551 1.9299250 1.6594810 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43550 0.50526 0.52539 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10365 1.11573 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40008 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44695 1.53749 1.59655 1.63874 1.66025 Alpha virt. eigenvalues -- 1.73923 1.77059 2.01321 2.08154 2.33008 Alpha virt. eigenvalues -- 2.48418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195728 0.544573 -0.080362 0.000538 0.000198 0.000054 2 C 0.544573 5.290703 0.265655 -0.090472 -0.000158 0.000110 3 C -0.080362 0.265655 5.462603 0.248876 -0.091477 0.000616 4 C 0.000538 -0.090472 0.248876 5.455951 0.270156 -0.078898 5 C 0.000198 -0.000158 -0.091477 0.270156 5.288876 0.541983 6 C 0.000054 0.000110 0.000616 -0.078898 0.541983 5.195649 7 H 0.399797 -0.054820 -0.001840 0.000013 -0.000001 0.000000 8 H 0.396778 -0.051772 0.002671 -0.000070 0.000001 0.000000 9 H -0.038969 0.394989 -0.039535 -0.001725 0.004258 0.001673 10 H 0.001973 -0.050615 0.393964 -0.037505 0.003525 -0.000048 11 H 0.000665 -0.048366 0.383745 -0.048710 -0.001457 0.000181 12 H -0.000026 0.004085 -0.044829 0.386846 -0.048700 0.001059 13 H 0.000864 -0.000316 -0.041338 0.388727 -0.048850 0.001850 14 H 0.000000 0.000154 0.000036 -0.040634 0.397755 -0.041056 15 H 0.000000 0.000002 -0.000071 0.002579 -0.051577 0.395994 16 H 0.000004 0.000066 0.000001 -0.001786 -0.054380 0.399408 7 8 9 10 11 12 1 C 0.399797 0.396778 -0.038969 0.001973 0.000665 -0.000026 2 C -0.054820 -0.051772 0.394989 -0.050615 -0.048366 0.004085 3 C -0.001840 0.002671 -0.039535 0.393964 0.383745 -0.044829 4 C 0.000013 -0.000070 -0.001725 -0.037505 -0.048710 0.386846 5 C -0.000001 0.000001 0.004258 0.003525 -0.001457 -0.048700 6 C 0.000000 0.000000 0.001673 -0.000048 0.000181 0.001059 7 H 0.472545 -0.021972 0.002189 0.002397 0.000083 -0.000001 8 H -0.021972 0.467842 -0.001941 0.000058 -0.000066 0.000001 9 H 0.002189 -0.001941 0.441881 0.002173 -0.000049 0.000020 10 H 0.002397 0.000058 0.002173 0.491675 -0.023286 -0.002194 11 H 0.000083 -0.000066 -0.000049 -0.023286 0.514249 -0.000455 12 H -0.000001 0.000001 0.000020 -0.002194 -0.000455 0.503824 13 H 0.000046 -0.000011 0.000339 -0.000742 0.003157 -0.021921 14 H 0.000000 0.000000 0.000078 -0.000037 0.001981 -0.000653 15 H 0.000000 0.000000 0.000035 0.000001 0.000000 -0.000063 16 H 0.000000 0.000000 0.000050 0.000000 0.000006 0.000055 13 14 15 16 1 C 0.000864 0.000000 0.000000 0.000004 2 C -0.000316 0.000154 0.000002 0.000066 3 C -0.041338 0.000036 -0.000071 0.000001 4 C 0.388727 -0.040634 0.002579 -0.001786 5 C -0.048850 0.397755 -0.051577 -0.054380 6 C 0.001850 -0.041056 0.395994 0.399408 7 H 0.000046 0.000000 0.000000 0.000000 8 H -0.000011 0.000000 0.000000 0.000000 9 H 0.000339 0.000078 0.000035 0.000050 10 H -0.000742 -0.000037 0.000001 0.000000 11 H 0.003157 0.001981 0.000000 0.000006 12 H -0.021921 -0.000653 -0.000063 0.000055 13 H 0.489407 0.002209 0.000054 0.002247 14 H 0.002209 0.460409 -0.002096 0.002299 15 H 0.000054 -0.002096 0.466343 -0.021370 16 H 0.002247 0.002299 -0.021370 0.464958 Mulliken atomic charges: 1 1 C -0.421815 2 C -0.203818 3 C -0.458714 4 C -0.453885 5 C -0.210154 6 C -0.418574 7 H 0.201566 8 H 0.208482 9 H 0.234534 10 H 0.218662 11 H 0.218321 12 H 0.222952 13 H 0.224278 14 H 0.219557 15 H 0.210168 16 H 0.208442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011768 2 C 0.030715 3 C -0.021731 4 C -0.006655 5 C 0.009403 6 C 0.000035 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): = 772.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2968 Z= -0.0516 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4384 ZZ= -39.2187 XY= -0.8902 XZ= -2.1008 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1470 YY= 1.4637 ZZ= -0.3167 XY= -0.8902 XZ= -2.1008 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7520 YYY= -0.4730 ZZZ= -0.0860 XYY= -0.1320 XXY= -4.9279 XXZ= 1.0532 XZZ= 4.0069 YZZ= 0.8152 YYZ= 0.1331 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9228 YYYY= -212.8561 ZZZZ= -90.0139 XXXY= -11.2270 XXXZ= -30.2884 YYYX= 2.8070 YYYZ= 1.4237 ZZZX= -2.5789 ZZZY= -2.9711 XXYY= -148.5386 XXZZ= -145.8912 YYZZ= -50.9535 XXYZ= 1.2996 YYXZ= 0.0231 ZZXY= -3.3537 N-N= 2.176620328072D+02 E-N=-9.735408125626D+02 KE= 2.312810650690D+02 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,3,D6,0 H,3,B9,2,A8,1,D7,0 H,3,B10,2,A9,1,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,5,B13,4,A12,3,D11,0 H,6,B14,5,A13,4,D12,0 H,6,B15,5,A14,4,D13,0 Variables: B1=1.3162997 B2=1.50844996 B3=1.55327486 B4=1.50925076 B5=1.31646949 B6=1.07480509 B7=1.07348505 B8=1.07504819 B9=1.08436161 B10=1.08717019 B11=1.08669993 B12=1.08362608 B13=1.07725525 B14=1.07344966 B15=1.07446788 A1=124.5334707 A2=111.77205184 A3=111.86547394 A4=125.03056399 A5=121.96151473 A6=121.77753849 A7=119.91428068 A8=109.7418591 A9=109.72774924 A10=108.46118596 A11=109.18946532 A12=115.29566485 A13=121.84456183 A14=121.7802054 D1=120.83073119 D2=67.71634826 D3=-117.22037921 D4=0.65838577 D5=-179.43835449 D6=179.0136287 D7=-0.62734622 D8=-118.57684289 D9=-171.95139387 D10=-54.64042672 D11=62.43494599 D12=179.84255107 D13=-0.34706586 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|18-Feb-2009|0||# opt hf/3-21g geom=connectivity||Gauche Opt||0,1|C,-0.043047943,-0.7480734948,0.263 2364272|C,-0.3743994965,0.1708040926,1.1455714101|C,-0.0036448527,0.12 6096746,2.6070650099|C,0.8338239032,1.3649805354,3.0271552749|C,0.0210 067809,2.6357211358,2.9783239071|C,0.26892646,3.6615664124,2.191387303 7|H,0.5213108198,-1.6212546097,0.5357431501|H,-0.3235108008,-0.6670890 59,-0.7697941933|H,-0.9351688777,1.0340987392,0.8357510431|H,0.5614076 78,-0.7759349263,2.8141751241|H,-0.9053324051,0.0942118057,3.213597716 5|H,1.1910355502,1.2108884304,4.0418336483|H,1.6983761871,1.4468988709 ,2.3790162351|H,-0.821996701,2.6689384976,3.6481900155|H,-0.3459979497 ,4.5414124693,2.1971379043|H,1.1000205207,3.6645110494,1.5103915435||V ersion=IA32W-G03RevE.01|State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF =8.845e-006|Thermal=0.|Dipole=0.0079505,0.0017399,0.1336765|PG=C01 [X( C6H10)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 13:01:57 2009.