Entering Link 1 = C:\G03W\l1.exe PID= 2796. 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 19-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab Reports\Year 3\Computational\Module 3\gauche_optreactants.chk -------------------------------- # 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 optimisation reactants ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.65992 0.55212 0.13749 H -2.21824 1.17998 0.88289 H -3.67715 0.7054 -0.15686 C -1.93095 -0.43724 -0.43377 H -2.37262 -1.06511 -1.17916 C -0.46689 -0.65786 -0.01012 H 0.17647 -0.06976 -0.63071 H -0.34308 -0.36433 1.01135 C -0.10701 -2.14735 -0.16345 H -0.23083 -2.44087 -1.18493 C -1.03297 -2.99376 0.72973 H -2.02673 -2.65767 0.94042 C -0.58919 -4.16427 1.24888 H -1.23255 -4.75236 1.86947 H 0.40457 -4.50036 1.0382 H 0.91022 -2.30063 0.1309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(9,16) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(11,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(11,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,16) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,16) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,16) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,11,12) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,11,13) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,11,12) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,11,13) 90.0 estimate D2E/DX2 ! ! D24 D(16,9,11,12) 150.0 estimate D2E/DX2 ! ! D25 D(16,9,11,13) -30.0 estimate D2E/DX2 ! ! D26 D(9,11,13,14) 179.9999 estimate D2E/DX2 ! ! D27 D(9,11,13,15) 0.0001 estimate D2E/DX2 ! ! D28 D(12,11,13,14) -0.0001 estimate D2E/DX2 ! ! D29 D(12,11,13,15) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659917 0.552116 0.137492 2 1 0 -2.218244 1.179980 0.882886 3 1 0 -3.677149 0.705399 -0.156859 4 6 0 -1.930947 -0.437242 -0.433770 5 1 0 -2.372619 -1.065106 -1.179165 6 6 0 -0.466894 -0.657858 -0.010122 7 1 0 0.176471 -0.069764 -0.630709 8 1 0 -0.343075 -0.364332 1.011353 9 6 0 -0.107011 -2.147345 -0.163453 10 1 0 -0.230830 -2.440871 -1.184928 11 6 0 -1.032975 -2.993760 0.729728 12 1 0 -2.026734 -2.657674 0.940416 13 6 0 -0.589186 -4.164271 1.248883 14 1 0 -1.232550 -4.752364 1.869471 15 1 0 0.404574 -4.500356 1.038196 16 1 0 0.910221 -2.300630 0.130900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619116 4.778395 2.732978 2.545589 11 C 3.946000 4.341477 4.632653 2.948876 3.026256 12 H 3.368733 3.842861 3.903607 2.613022 2.673674 13 C 5.269480 5.599001 5.935092 4.303765 4.322138 14 H 5.759742 6.094067 6.314210 4.940947 4.918314 15 H 5.977444 6.258555 6.722240 4.912254 4.942715 16 H 4.569911 4.739981 5.492083 3.444314 3.744306 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 C 2.514809 3.444314 2.732978 1.540000 2.148263 12 H 2.708485 3.744306 2.845902 2.272510 2.790944 13 C 3.727598 4.569911 3.815302 2.509019 3.003658 14 H 4.569910 5.492083 4.558767 3.490808 3.959267 15 H 4.077159 4.739981 4.203141 2.691159 3.096368 16 H 2.148263 2.468846 2.468846 1.070000 1.747303 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355200 2.105120 0.000000 14 H 2.105120 2.425200 1.070000 0.000000 15 H 2.105120 3.052261 1.070000 1.853294 0.000000 16 H 2.148263 3.067328 2.640315 3.691218 2.432624 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 2.577954 -0.717780 -0.185248 2 1 0 2.804580 -0.483614 -1.204418 3 1 0 3.168574 -1.437212 0.342469 4 6 0 1.542877 -0.103170 0.437197 5 1 0 1.316252 -0.337335 1.456367 6 6 0 0.692824 0.932272 -0.322322 7 1 0 1.116232 1.906204 -0.191628 8 1 0 0.677895 0.686651 -1.363642 9 6 0 -0.745134 0.919490 0.228780 10 1 0 -0.730205 1.165110 1.270100 11 6 0 -1.354526 -0.482245 0.040679 12 1 0 -0.723152 -1.346037 0.052129 13 6 0 -2.690451 -0.621743 -0.139352 14 1 0 -3.113859 -1.595675 -0.270047 15 1 0 -3.321824 0.242049 -0.150804 16 1 0 -1.335756 1.638920 -0.298938 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949553 1.7598772 1.5583797 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 215.8553170260 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) = -231.680690658 A.U. after 12 cycles Convg = 0.3016D-08 -V/T = 2.0024 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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214323 0.400032 0.393950 0.537397 -0.038507 -0.084069 2 H 0.400032 0.461016 -0.018763 -0.054026 0.001957 -0.001363 3 H 0.393950 -0.018763 0.464194 -0.051294 -0.001271 0.002611 4 C 0.537397 -0.054026 -0.051294 5.307826 0.397992 0.272556 5 H -0.038507 0.001957 -0.001271 0.397992 0.443255 -0.032774 6 C -0.084069 -0.001363 0.002611 0.272556 -0.032774 5.446335 7 H -0.001143 0.000254 -0.000058 -0.046075 0.001007 0.387249 8 H -0.000018 0.001619 0.000058 -0.046859 0.001736 0.389456 9 C 0.002681 0.000019 -0.000076 -0.088569 -0.002099 0.248611 10 H 0.000031 0.000002 0.000001 -0.002003 0.001851 -0.046765 11 C -0.000387 -0.000002 -0.000002 -0.005981 0.000127 -0.089802 12 H 0.000844 0.000012 0.000027 0.004838 0.000157 -0.004335 13 C 0.000012 0.000000 0.000000 0.000104 -0.000025 0.002707 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000004 16 H -0.000063 0.000001 0.000001 0.003823 0.000029 -0.039105 7 8 9 10 11 12 1 C -0.001143 -0.000018 0.002681 0.000031 -0.000387 0.000844 2 H 0.000254 0.001619 0.000019 0.000002 -0.000002 0.000012 3 H -0.000058 0.000058 -0.000076 0.000001 -0.000002 0.000027 4 C -0.046075 -0.046859 -0.088569 -0.002003 -0.005981 0.004838 5 H 0.001007 0.001736 -0.002099 0.001851 0.000127 0.000157 6 C 0.387249 0.389456 0.248611 -0.046765 -0.089802 -0.004335 7 H 0.490427 -0.021378 -0.042987 -0.001435 0.004117 0.000094 8 H -0.021378 0.484241 -0.042144 0.003274 -0.000067 0.000496 9 C -0.042987 -0.042144 5.448924 0.384550 0.270990 -0.031507 10 H -0.001435 0.003274 0.384550 0.502964 -0.048435 0.001099 11 C 0.004117 -0.000067 0.270990 -0.048435 5.311986 0.394423 12 H 0.000094 0.000496 -0.031507 0.001099 0.394423 0.428356 13 C -0.000049 0.000188 -0.084349 -0.001252 0.538754 -0.036862 14 H 0.000000 -0.000003 0.002630 -0.000062 -0.051284 -0.001150 15 H 0.000000 0.000009 -0.001384 0.000284 -0.054627 0.001878 16 H -0.001541 -0.001289 0.395193 -0.021844 -0.045176 0.001549 13 14 15 16 1 C 0.000012 0.000000 0.000000 -0.000063 2 H 0.000000 0.000000 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000001 4 C 0.000104 0.000000 -0.000002 0.003823 5 H -0.000025 0.000000 0.000000 0.000029 6 C 0.002707 -0.000074 0.000004 -0.039105 7 H -0.000049 0.000000 0.000000 -0.001541 8 H 0.000188 -0.000003 0.000009 -0.001289 9 C -0.084349 0.002630 -0.001384 0.395193 10 H -0.001252 -0.000062 0.000284 -0.021844 11 C 0.538754 -0.051284 -0.054627 -0.045176 12 H -0.036862 -0.001150 0.001878 0.001549 13 C 5.212627 0.394393 0.400392 -0.000328 14 H 0.394393 0.465251 -0.019057 0.000062 15 H 0.400392 -0.019057 0.465645 0.001607 16 H -0.000328 0.000062 0.001607 0.480606 Mulliken atomic charges: 1 1 C -0.425081 2 H 0.209243 3 H 0.210623 4 C -0.229727 5 H 0.226565 6 C -0.451244 7 H 0.231518 8 H 0.230682 9 C -0.460480 10 H 0.227743 11 C -0.224634 12 H 0.240081 13 C -0.426312 14 H 0.209293 15 H 0.205252 16 H 0.226477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 2 H 0.000000 3 H 0.000000 4 C -0.003161 5 H 0.000000 6 C 0.010957 7 H 0.000000 8 H 0.000000 9 C -0.006260 10 H 0.000000 11 C 0.015448 12 H 0.000000 13 C -0.011767 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0787 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2916 YYYY= -187.2897 ZZZZ= -79.2650 XXXY= -20.4574 XXXZ= -1.5536 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5270 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553170260D+02 E-N=-9.698064482765D+02 KE= 2.311302372233D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022025946 -0.041808698 -0.026733016 2 1 -0.003425897 0.003134710 0.002389082 3 1 -0.002222164 0.004836840 0.002382266 4 6 -0.010427838 0.048659697 0.034511268 5 1 0.002641604 -0.002871789 -0.003456025 6 6 -0.020397809 -0.015035658 -0.017053527 7 1 0.006952594 0.007261820 -0.005585745 8 1 0.001449213 0.004517810 0.007851607 9 6 -0.022118934 0.004319705 0.020208725 10 1 0.000054447 -0.002538666 -0.011045833 11 6 0.037738454 -0.045820215 0.010755165 12 1 -0.001099605 0.003665990 -0.002240535 13 6 -0.023956256 0.045773988 -0.016894068 14 1 0.002433511 -0.004895527 0.001542622 15 1 0.001490913 -0.004583101 0.002740049 16 1 0.008861823 -0.004616907 0.000627964 ------------------------------------------------------------------- Cartesian Forces: Max 0.048659697 RMS 0.018070891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770004 RMS 0.009151991 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56859215D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654513 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267761 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R4 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R7 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R8 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R9 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R10 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R11 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R12 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R13 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A2 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A3 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A4 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A5 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A8 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A9 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A10 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A11 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A12 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A13 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A14 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A15 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A16 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A17 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A18 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A19 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A20 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 D2 0.00000 -0.00084 0.00000 -0.02208 -0.02218 -0.02217 D3 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D4 -3.14159 -0.00080 0.00000 -0.02101 -0.02110 3.12049 D5 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D6 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D7 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D8 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D9 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D10 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D11 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D12 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D13 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D14 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D15 3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D16 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D17 3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D18 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D19 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D20 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D21 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D22 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D23 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D24 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D25 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D26 3.14159 0.00024 0.00000 0.00528 0.00526 -3.13634 D27 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D28 0.00000 0.00031 0.00000 0.00766 0.00768 0.00768 D29 -3.14159 0.00046 0.00000 0.01126 0.01127 -3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.234542 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.666363 0.590917 0.117996 2 1 0 -2.282573 1.187595 0.922786 3 1 0 -3.664943 0.790148 -0.220129 4 6 0 -1.934288 -0.352394 -0.431483 5 1 0 -2.345169 -0.940992 -1.230488 6 6 0 -0.502064 -0.665477 -0.014305 7 1 0 0.167602 -0.077628 -0.634330 8 1 0 -0.362647 -0.365281 1.015975 9 6 0 -0.146944 -2.172749 -0.157999 10 1 0 -0.285767 -2.467822 -1.193174 11 6 0 -0.990041 -3.064439 0.745558 12 1 0 -1.990267 -2.737867 0.952582 13 6 0 -0.552541 -4.187294 1.270498 14 1 0 -1.180611 -4.789180 1.898481 15 1 0 0.447345 -4.531271 1.087509 16 1 0 0.892406 -2.330348 0.100841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072850 0.000000 3 H 1.072933 1.837163 0.000000 4 C 1.314419 2.080124 2.084524 0.000000 5 H 2.065991 3.028431 2.399890 1.074095 0.000000 6 C 2.506037 2.735367 3.487838 1.524246 2.225320 7 H 3.007374 3.166821 3.951329 2.129456 2.723016 8 H 2.650997 2.471077 3.710543 2.136669 3.050973 9 C 3.749866 4.125642 4.599884 2.565752 2.738550 10 H 4.091734 4.671894 4.793747 2.787979 2.563930 11 C 4.070076 4.447678 4.790145 3.103581 3.201587 12 H 3.497777 3.936443 4.077582 2.758487 2.849651 13 C 5.350496 5.657150 6.056727 4.417286 4.472910 14 H 5.858586 6.155334 6.464465 5.067724 5.094624 15 H 6.072227 6.339165 6.851155 5.044058 5.105032 16 H 4.604228 4.809575 5.532626 3.490827 3.766250 6 7 8 9 10 6 C 0.000000 7 H 1.085564 0.000000 8 H 1.082142 1.757104 0.000000 9 C 1.555193 2.171488 2.166029 0.000000 10 H 2.164477 2.496172 3.050725 1.085323 0.000000 11 C 2.563304 3.487874 2.784277 1.523922 2.147239 12 H 2.728446 3.775123 2.877903 2.224992 2.753636 13 C 3.749194 4.586537 3.835182 2.502699 3.016195 14 H 4.596096 5.516478 4.584622 3.484723 3.968347 15 H 4.130342 4.783086 4.244605 2.732599 3.161770 16 H 2.174764 2.478016 2.504819 1.082628 1.755410 11 12 13 14 15 11 C 0.000000 12 H 1.072362 0.000000 13 C 1.314447 2.066147 0.000000 14 H 2.083334 2.399615 1.072894 0.000000 15 H 2.081972 3.029267 1.073116 1.836964 0.000000 16 H 2.120886 3.033371 2.627588 3.684396 2.452683 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 2.618113 -0.713524 -0.168870 2 1 0 2.821171 -0.593196 -1.215434 3 1 0 3.253799 -1.371678 0.391416 4 6 0 1.621898 -0.074758 0.403171 5 1 0 1.435030 -0.218938 1.451013 6 6 0 0.701315 0.892583 -0.331747 7 1 0 1.116776 1.891316 -0.240247 8 1 0 0.679513 0.628337 -1.380904 9 6 0 -0.750654 0.885692 0.225357 10 1 0 -0.723357 1.153908 1.276662 11 6 0 -1.437901 -0.464320 0.059534 12 1 0 -0.813335 -1.334994 0.102020 13 6 0 -2.731095 -0.602340 -0.131178 14 1 0 -3.176761 -1.572362 -0.238609 15 1 0 -3.376671 0.252989 -0.187940 16 1 0 -1.346225 1.624615 -0.295577 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975010 1.6844121 1.5098504 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 215.3570840643 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) = -231.688923495 A.U. after 11 cycles Convg = 0.6604D-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 -0.000644261 -0.001759185 -0.000193098 2 1 -0.002206682 0.002060163 0.001273902 3 1 -0.000128083 0.001859725 0.001276267 4 6 0.005303011 -0.002580095 0.002373166 5 1 0.001339186 -0.001051700 -0.002636197 6 6 -0.005433221 -0.004931480 -0.001924821 7 1 0.002121424 -0.001437670 0.000174317 8 1 0.001908868 0.001606313 0.000731831 9 6 -0.006019560 0.001849634 0.005236038 10 1 -0.000145454 -0.000063764 -0.000938333 11 6 0.003056442 0.004204718 -0.003280272 12 1 -0.002371591 0.001673500 -0.001480245 13 6 -0.001077903 0.001313454 0.000737737 14 1 0.001561941 -0.001735047 0.000127075 15 1 0.000714764 -0.002727830 0.001563074 16 1 0.002021118 0.001719263 -0.003040441 ------------------------------------------------------------------- Cartesian Forces: Max 0.006019560 RMS 0.002468563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006458591 RMS 0.002010560 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.602181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.83714401D-03. Quartic linear search produced a step of 0.03922. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.09399615 RMS(Int)= 0.00401169 Iteration 2 RMS(Cart)= 0.00533524 RMS(Int)= 0.00002862 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00002578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02739 0.00131 0.00021 0.00296 0.00317 2.03056 R2 2.02755 0.00006 0.00022 0.00035 0.00057 2.02811 R3 2.48389 0.00420 -0.00302 0.00301 -0.00001 2.48388 R4 2.02975 0.00203 0.00030 0.00454 0.00484 2.03459 R5 2.88041 -0.00432 -0.00117 -0.01291 -0.01408 2.86632 R6 2.05142 0.00043 0.00115 0.00205 0.00321 2.05463 R7 2.04495 0.00139 0.00090 0.00380 0.00470 2.04966 R8 2.93889 -0.00646 0.00113 -0.01648 -0.01535 2.92354 R9 2.05096 0.00093 0.00114 0.00308 0.00422 2.05518 R10 2.87980 -0.00402 -0.00119 -0.01213 -0.01333 2.86647 R11 2.04587 0.00096 0.00094 0.00295 0.00389 2.04976 R12 2.02647 0.00244 0.00018 0.00527 0.00544 2.03191 R13 2.48395 0.00406 -0.00302 0.00282 -0.00020 2.48374 R14 2.02748 0.00013 0.00021 0.00049 0.00071 2.02818 R15 2.02790 0.00127 0.00023 0.00290 0.00313 2.03102 A1 2.05564 -0.00353 -0.00152 -0.01845 -0.01997 2.03566 A2 2.11004 0.00253 0.00061 0.01279 0.01340 2.12344 A3 2.11751 0.00100 0.00091 0.00566 0.00657 2.12408 A4 2.08426 0.00049 -0.00040 0.00373 0.00332 2.08757 A5 2.16076 0.00281 0.00260 0.01241 0.01500 2.17576 A6 2.03810 -0.00330 -0.00221 -0.01624 -0.01846 2.01964 A7 1.88819 0.00230 -0.00088 0.01057 0.00963 1.89782 A8 1.90144 0.00172 -0.00036 0.01234 0.01195 1.91339 A9 1.96963 -0.00331 0.00231 -0.00824 -0.00593 1.96370 A10 1.89029 -0.00099 -0.00080 -0.00769 -0.00856 1.88173 A11 1.90837 -0.00057 -0.00009 -0.00997 -0.01004 1.89832 A12 1.90436 0.00091 -0.00025 0.00294 0.00269 1.90705 A13 1.89908 0.00132 -0.00045 -0.00063 -0.00113 1.89795 A14 1.96707 -0.00339 0.00221 -0.00851 -0.00630 1.96077 A15 1.91581 -0.00108 0.00020 -0.00754 -0.00733 1.90848 A16 1.91311 0.00056 0.00010 -0.00018 -0.00012 1.91299 A17 1.88731 -0.00105 -0.00091 -0.00837 -0.00936 1.87795 A18 1.87989 0.00370 -0.00121 0.02521 0.02400 1.90388 A19 2.04014 -0.00330 -0.00213 -0.01610 -0.01824 2.02190 A20 2.15614 0.00286 0.00242 0.01244 0.01485 2.17099 A21 2.08690 0.00044 -0.00029 0.00368 0.00337 2.09027 A22 2.11546 0.00113 0.00083 0.00626 0.00708 2.12254 A23 2.11279 0.00243 0.00072 0.01241 0.01313 2.12592 A24 2.05493 -0.00357 -0.00155 -0.01866 -0.02021 2.03472 D1 3.13290 -0.00013 -0.00034 -0.00171 -0.00202 3.13088 D2 -0.02217 -0.00033 -0.00087 -0.01110 -0.01201 -0.03418 D3 -0.00762 -0.00020 -0.00030 -0.00346 -0.00372 -0.01134 D4 3.12049 -0.00039 -0.00083 -0.01285 -0.01371 3.10678 D5 -1.59625 -0.00162 -0.00100 -0.13875 -0.13982 -1.73607 D6 0.45512 -0.00057 -0.00269 -0.13522 -0.13791 0.31721 D7 2.57311 -0.00039 -0.00176 -0.12824 -0.13001 2.44310 D8 1.53219 -0.00179 -0.00151 -0.14777 -0.14931 1.38288 D9 -2.69963 -0.00074 -0.00320 -0.14425 -0.14740 -2.84703 D10 -0.58164 -0.00055 -0.00228 -0.13726 -0.13950 -0.72113 D11 1.02796 -0.00010 -0.00075 -0.02599 -0.02674 1.00122 D12 -1.09780 0.00050 -0.00198 -0.01970 -0.02167 -1.11947 D13 3.09011 -0.00122 -0.00202 -0.04086 -0.04286 3.04725 D14 -1.07436 -0.00046 -0.00107 -0.02706 -0.02815 -1.10250 D15 3.08307 0.00014 -0.00230 -0.02077 -0.02308 3.05999 D16 0.98779 -0.00158 -0.00233 -0.04193 -0.04426 0.94353 D17 -3.13889 0.00053 0.00011 -0.01368 -0.01359 3.13071 D18 1.01854 0.00113 -0.00112 -0.00739 -0.00852 1.01002 D19 -1.07674 -0.00058 -0.00116 -0.02855 -0.02970 -1.10644 D20 0.55200 0.00098 0.00111 0.09582 0.09693 0.64894 D21 -2.58723 0.00080 0.00121 0.08639 0.08764 -2.49959 D22 -1.56580 0.00118 0.00020 0.10248 0.10266 -1.46314 D23 1.57816 0.00100 0.00029 0.09305 0.09336 1.67152 D24 2.66786 0.00003 0.00196 0.09826 0.10017 2.76803 D25 -0.47137 -0.00016 0.00205 0.08883 0.09088 -0.38050 D26 -3.13634 0.00033 0.00021 0.01115 0.01139 -3.12495 D27 0.00885 0.00019 0.00035 0.00767 0.00805 0.01690 D28 0.00768 0.00014 0.00030 0.00151 0.00178 0.00946 D29 -3.13032 0.00001 0.00044 -0.00197 -0.00156 -3.13188 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.317354 0.001800 NO RMS Displacement 0.093956 0.001200 NO Predicted change in Energy=-1.627441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676000 0.517370 0.176167 2 1 0 -2.355005 1.019659 1.070187 3 1 0 -3.663747 0.745940 -0.175881 4 6 0 -1.897615 -0.333495 -0.454568 5 1 0 -2.256681 -0.825710 -1.342254 6 6 0 -0.477991 -0.673066 -0.042231 7 1 0 0.211161 -0.105024 -0.662340 8 1 0 -0.317449 -0.377356 0.988889 9 6 0 -0.160566 -2.179328 -0.196630 10 1 0 -0.334846 -2.469053 -1.230295 11 6 0 -1.002428 -3.043294 0.723006 12 1 0 -2.018660 -2.722834 0.866969 13 6 0 -0.569154 -4.128709 1.324367 14 1 0 -1.208936 -4.715890 1.955083 15 1 0 0.442313 -4.473875 1.210674 16 1 0 0.888739 -2.349414 0.019174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074526 0.000000 3 H 1.073232 1.827680 0.000000 4 C 1.314413 2.089284 2.088557 0.000000 5 H 2.070095 3.038902 2.410466 1.076657 0.000000 6 C 2.509199 2.761517 3.490056 1.516794 2.208416 7 H 3.070207 3.294203 3.996961 2.131268 2.659307 8 H 2.650249 2.471821 3.717015 2.140658 3.065268 9 C 3.706557 4.080920 4.563979 2.547739 2.745621 10 H 4.046956 4.641592 4.746531 2.757645 2.531118 11 C 3.972178 4.296229 4.716875 3.087240 3.279653 12 H 3.377606 3.763068 3.978221 2.733139 2.921711 13 C 5.229074 5.455233 5.965690 4.396938 4.568196 14 H 5.718726 5.915492 6.355997 5.048375 5.206122 15 H 5.975501 6.166332 6.784449 5.038952 5.206834 16 H 4.577168 4.793450 5.508575 3.471618 3.750844 6 7 8 9 10 6 C 0.000000 7 H 1.087262 0.000000 8 H 1.084631 1.755036 0.000000 9 C 1.547069 2.158195 2.162676 0.000000 10 H 2.158137 2.491852 3.049635 1.087556 0.000000 11 C 2.545309 3.467767 2.765341 1.516871 2.142616 12 H 2.720634 3.763484 2.900043 2.208880 2.701509 13 C 3.717171 4.554771 3.774725 2.506084 3.055430 14 H 4.568147 5.488868 4.533339 3.487563 3.994865 15 H 4.106443 4.759041 4.172277 2.758425 3.252940 16 H 2.163761 2.441487 2.506840 1.084685 1.752897 11 12 13 14 15 11 C 0.000000 12 H 1.075243 0.000000 13 C 1.314339 2.070451 0.000000 14 H 2.087640 2.410792 1.073269 0.000000 15 H 2.090852 3.039847 1.074770 1.827386 0.000000 16 H 2.133861 3.051421 2.644782 3.707856 2.476349 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 2.539446 -0.780526 -0.162493 2 1 0 2.652364 -0.841861 -1.229307 3 1 0 3.204567 -1.382039 0.427102 4 6 0 1.632779 -0.007148 0.392053 5 1 0 1.541882 0.021407 1.464487 6 6 0 0.689283 0.901355 -0.372866 7 1 0 1.081229 1.915125 -0.344808 8 1 0 0.646310 0.590815 -1.411203 9 6 0 -0.740190 0.903874 0.218760 10 1 0 -0.686019 1.205514 1.262243 11 6 0 -1.409478 -0.453425 0.115365 12 1 0 -0.769641 -1.304300 0.266256 13 6 0 -2.687489 -0.633945 -0.132807 14 1 0 -3.117902 -1.615923 -0.181497 15 1 0 -3.354783 0.192328 -0.297491 16 1 0 -1.344114 1.637829 -0.303855 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1461304 1.7408501 1.5453968 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 216.0647635572 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) = -231.690696216 A.U. after 13 cycles Convg = 0.2803D-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 -0.001608027 0.000201470 0.001584370 2 1 -0.000511818 0.000471063 -0.000004325 3 1 -0.000232470 0.000151307 0.000545300 4 6 0.003851152 -0.001657214 -0.000790997 5 1 0.000706612 0.000547954 -0.001125742 6 6 -0.002290518 -0.000152250 0.000704452 7 1 0.000117911 -0.000710555 -0.000014696 8 1 0.000636395 0.000868415 -0.000556016 9 6 -0.001211140 -0.000872756 0.002470281 10 1 -0.000415261 0.000112360 0.000190594 11 6 0.000278924 0.002945026 -0.002636757 12 1 -0.000505738 0.000014934 -0.000958215 13 6 0.000747885 -0.000923150 0.001441460 14 1 0.000425161 -0.000322250 0.000268645 15 1 -0.000037338 -0.000581573 0.000403584 16 1 0.000048270 -0.000092780 -0.001521939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851152 RMS 0.001173704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002946193 RMS 0.000801947 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00147 0.00237 0.00241 0.01258 0.01290 Eigenvalues --- 0.02681 0.02681 0.02682 0.02749 0.03958 Eigenvalues --- 0.03993 0.05319 0.05334 0.09160 0.09620 Eigenvalues --- 0.12713 0.13083 0.15381 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16083 0.20802 0.21980 Eigenvalues --- 0.22002 0.23323 0.27316 0.28519 0.31884 Eigenvalues --- 0.37135 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37303 0.37840 Eigenvalues --- 0.53929 0.589231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.26195234D-03. Quartic linear search produced a step of 1.12450. Iteration 1 RMS(Cart)= 0.15366224 RMS(Int)= 0.03758152 Iteration 2 RMS(Cart)= 0.06837678 RMS(Int)= 0.00224867 Iteration 3 RMS(Cart)= 0.00320895 RMS(Int)= 0.00003425 Iteration 4 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003402 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00006 0.00356 -0.00236 0.00120 2.03176 R2 2.02811 0.00007 0.00064 0.00016 0.00080 2.02891 R3 2.48388 0.00295 -0.00001 0.00490 0.00488 2.48876 R4 2.03459 0.00044 0.00545 -0.00194 0.00350 2.03809 R5 2.86632 -0.00218 -0.01584 -0.00253 -0.01836 2.84796 R6 2.05463 -0.00029 0.00361 -0.00253 0.00108 2.05571 R7 2.04966 -0.00020 0.00529 -0.00395 0.00134 2.05100 R8 2.92354 -0.00038 -0.01726 0.01427 -0.00300 2.92054 R9 2.05518 -0.00014 0.00474 -0.00282 0.00193 2.05711 R10 2.86647 -0.00205 -0.01498 -0.00241 -0.01740 2.84907 R11 2.04976 -0.00024 0.00437 -0.00332 0.00105 2.05081 R12 2.03191 0.00035 0.00612 -0.00317 0.00295 2.03487 R13 2.48374 0.00285 -0.00023 0.00476 0.00453 2.48827 R14 2.02818 0.00008 0.00080 0.00009 0.00088 2.02907 R15 2.03102 0.00011 0.00352 -0.00206 0.00145 2.03247 A1 2.03566 -0.00082 -0.02246 0.00738 -0.01508 2.02058 A2 2.12344 0.00054 0.01507 -0.00574 0.00933 2.13277 A3 2.12408 0.00028 0.00739 -0.00164 0.00575 2.12983 A4 2.08757 0.00010 0.00373 -0.00143 0.00220 2.08977 A5 2.17576 0.00077 0.01687 -0.00351 0.01326 2.18901 A6 2.01964 -0.00086 -0.02076 0.00563 -0.01524 2.00440 A7 1.89782 0.00037 0.01083 -0.00970 0.00106 1.89888 A8 1.91339 0.00067 0.01344 -0.00153 0.01190 1.92529 A9 1.96370 -0.00123 -0.00667 0.00025 -0.00642 1.95728 A10 1.88173 -0.00041 -0.00963 0.00088 -0.00882 1.87291 A11 1.89832 0.00028 -0.01129 0.00882 -0.00247 1.89585 A12 1.90705 0.00033 0.00303 0.00135 0.00438 1.91143 A13 1.89795 0.00057 -0.00127 0.00263 0.00131 1.89926 A14 1.96077 -0.00117 -0.00708 0.00127 -0.00582 1.95495 A15 1.90848 0.00004 -0.00825 0.00899 0.00072 1.90920 A16 1.91299 0.00005 -0.00014 -0.00395 -0.00411 1.90888 A17 1.87795 -0.00044 -0.01053 0.00007 -0.01052 1.86743 A18 1.90388 0.00097 0.02699 -0.00898 0.01802 1.92191 A19 2.02190 -0.00087 -0.02051 0.00521 -0.01535 2.00655 A20 2.17099 0.00069 0.01670 -0.00440 0.01224 2.18323 A21 2.09027 0.00018 0.00379 -0.00064 0.00309 2.09336 A22 2.12254 0.00030 0.00796 -0.00204 0.00591 2.12845 A23 2.12592 0.00056 0.01477 -0.00509 0.00967 2.13560 A24 2.03472 -0.00086 -0.02272 0.00712 -0.01561 2.01911 D1 3.13088 0.00005 -0.00227 -0.00287 -0.00517 3.12571 D2 -0.03418 0.00024 -0.01350 0.03456 0.02109 -0.01309 D3 -0.01134 0.00014 -0.00419 0.00519 0.00097 -0.01038 D4 3.10678 0.00033 -0.01542 0.04262 0.02723 3.13401 D5 -1.73607 -0.00102 -0.15722 -0.16919 -0.32643 -2.06250 D6 0.31721 -0.00090 -0.15507 -0.17463 -0.32965 -0.01244 D7 2.44310 -0.00083 -0.14619 -0.17382 -0.31997 2.12313 D8 1.38288 -0.00082 -0.16790 -0.13315 -0.30111 1.08177 D9 -2.84703 -0.00071 -0.16575 -0.13859 -0.30434 3.13182 D10 -0.72113 -0.00064 -0.15686 -0.13778 -0.29465 -1.01579 D11 1.00122 -0.00031 -0.03007 -0.02461 -0.05466 0.94656 D12 -1.11947 0.00000 -0.02437 -0.02227 -0.04663 -1.16610 D13 3.04725 -0.00049 -0.04819 -0.01797 -0.06612 2.98113 D14 -1.10250 -0.00018 -0.03165 -0.01858 -0.05025 -1.15275 D15 3.05999 0.00013 -0.02595 -0.01624 -0.04222 3.01777 D16 0.94353 -0.00036 -0.04977 -0.01194 -0.06171 0.88182 D17 3.13071 -0.00004 -0.01528 -0.02543 -0.04072 3.08999 D18 1.01002 0.00027 -0.00958 -0.02309 -0.03269 0.97733 D19 -1.10644 -0.00022 -0.03340 -0.01879 -0.05218 -1.15863 D20 0.64894 0.00054 0.10900 0.11086 0.21987 0.86881 D21 -2.49959 0.00067 0.09855 0.13867 0.23722 -2.26237 D22 -1.46314 0.00056 0.11544 0.10941 0.22486 -1.23828 D23 1.67152 0.00069 0.10499 0.13723 0.24220 1.91372 D24 2.76803 0.00050 0.11264 0.11683 0.22948 2.99751 D25 -0.38050 0.00063 0.10219 0.14465 0.24683 -0.13367 D26 -3.12495 -0.00020 0.01280 -0.02971 -0.01692 3.14131 D27 0.01690 -0.00007 0.00905 -0.01780 -0.00876 0.00814 D28 0.00946 -0.00007 0.00200 -0.00086 0.00116 0.01061 D29 -3.13188 0.00005 -0.00176 0.01106 0.00932 -3.12256 Item Value Threshold Converged? Maximum Force 0.002946 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.841325 0.001800 NO RMS Displacement 0.213048 0.001200 NO Predicted change in Energy=-1.963536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.681517 0.342596 0.279591 2 1 0 -2.465087 0.574449 1.306904 3 1 0 -3.656192 0.628627 -0.068156 4 6 0 -1.809741 -0.259597 -0.502619 5 1 0 -2.074138 -0.486426 -1.523320 6 6 0 -0.421677 -0.685339 -0.098509 7 1 0 0.301112 -0.152366 -0.712431 8 1 0 -0.230206 -0.413919 0.934756 9 6 0 -0.201298 -2.203886 -0.282805 10 1 0 -0.446898 -2.472411 -1.308755 11 6 0 -1.048270 -3.016676 0.663273 12 1 0 -2.091096 -2.749098 0.683874 13 6 0 -0.602326 -3.983099 1.438484 14 1 0 -1.252107 -4.530455 2.095063 15 1 0 0.433810 -4.270605 1.461840 16 1 0 0.848766 -2.435875 -0.136873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075161 0.000000 3 H 1.073654 1.820016 0.000000 4 C 1.316997 2.097495 2.094536 0.000000 5 H 2.075252 3.047698 2.421515 1.078512 0.000000 6 C 2.511272 2.781686 3.491348 1.507077 2.190954 7 H 3.182007 3.501118 4.084764 2.123963 2.531986 8 H 2.647732 2.471853 3.718886 2.141213 3.073676 9 C 3.598936 3.920594 4.472750 2.532916 2.827733 10 H 3.929456 4.494231 4.631963 2.720982 2.576448 11 C 3.754919 3.913798 4.541418 3.088791 3.497965 12 H 3.173422 3.402058 3.797907 2.772101 3.160961 13 C 4.937378 4.925285 5.732720 4.369233 4.813028 14 H 5.393123 5.305898 6.088946 5.029825 5.488406 15 H 5.690747 5.648199 6.562886 4.998080 5.433323 16 H 4.511789 4.704058 5.448903 3.455086 3.777030 6 7 8 9 10 6 C 0.000000 7 H 1.087834 0.000000 8 H 1.085342 1.750410 0.000000 9 C 1.545483 2.155395 2.165011 0.000000 10 H 2.158462 2.509528 3.052489 1.088576 0.000000 11 C 2.531416 3.452198 2.741765 1.507665 2.132315 12 H 2.767342 3.796754 2.996483 2.191588 2.598175 13 C 3.642829 4.485215 3.623708 2.507839 3.139054 14 H 4.504030 5.427907 4.397324 3.488750 4.058310 15 H 4.002584 4.658857 3.948766 2.778214 3.418383 16 H 2.163302 2.417769 2.529995 1.085242 1.747395 11 12 13 14 15 11 C 0.000000 12 H 1.076804 0.000000 13 C 1.316735 2.075724 0.000000 14 H 2.093585 2.422517 1.073736 0.000000 15 H 2.099192 3.048830 1.075538 1.819563 0.000000 16 H 2.139231 3.068309 2.642218 3.712474 2.468664 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 -2.340416 -0.931626 0.137995 2 1 0 -2.193287 -1.308649 1.134077 3 1 0 -3.054944 -1.463327 -0.461568 4 6 0 -1.682291 0.112516 -0.321485 5 1 0 -1.850297 0.448198 -1.332563 6 6 0 -0.672416 0.918913 0.453859 7 1 0 -1.033434 1.941294 0.542097 8 1 0 -0.568272 0.525257 1.459919 9 6 0 0.709668 0.941447 -0.237410 10 1 0 0.584388 1.288061 -1.261696 11 6 0 1.359490 -0.418963 -0.245796 12 1 0 0.732646 -1.219912 -0.599427 13 6 0 2.590144 -0.672418 0.147958 14 1 0 3.002815 -1.663306 0.120521 15 1 0 3.243723 0.094525 0.524012 16 1 0 1.351588 1.658644 0.263906 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2792306 1.8783360 1.6242438 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 217.2928702997 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) = -231.692385048 A.U. after 13 cycles Convg = 0.6050D-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 -0.000565134 -0.000534430 0.000826981 2 1 0.001230193 -0.000001011 -0.000692805 3 1 0.000225433 -0.000445287 -0.000774745 4 6 -0.001750626 0.000017723 -0.001123433 5 1 -0.000229522 0.001103866 0.000592510 6 6 0.001752291 0.003872411 0.002132514 7 1 -0.000317080 -0.000683901 -0.000197402 8 1 -0.000548864 -0.000601324 -0.000587676 9 6 0.002048749 -0.003052474 -0.001637843 10 1 -0.000480197 0.000756593 0.000395747 11 6 -0.001416110 -0.000203651 0.001267039 12 1 0.000708423 -0.001313430 -0.000146406 13 6 0.000905576 0.000350920 0.000883101 14 1 -0.000657875 0.000510057 -0.000401624 15 1 -0.000273936 0.000590048 -0.001104308 16 1 -0.000631321 -0.000366111 0.000568349 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872411 RMS 0.001140573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002730472 RMS 0.000708513 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.60D-01 RLast= 9.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00178 0.00240 0.00255 0.01268 0.01319 Eigenvalues --- 0.02681 0.02682 0.02708 0.02735 0.03980 Eigenvalues --- 0.04013 0.05326 0.05395 0.09117 0.09609 Eigenvalues --- 0.12733 0.13069 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16312 0.21172 0.21954 Eigenvalues --- 0.22011 0.23184 0.27411 0.28528 0.32219 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37275 0.38006 Eigenvalues --- 0.53929 0.599151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.60440173D-04. Quartic linear search produced a step of 0.14936. Iteration 1 RMS(Cart)= 0.06676498 RMS(Int)= 0.00197683 Iteration 2 RMS(Cart)= 0.00264132 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00002025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 -0.00041 0.00018 -0.00093 -0.00075 2.03101 R2 2.02891 -0.00007 0.00012 -0.00034 -0.00022 2.02869 R3 2.48876 -0.00142 0.00073 -0.00212 -0.00139 2.48738 R4 2.03809 -0.00074 0.00052 -0.00196 -0.00144 2.03665 R5 2.84796 0.00136 -0.00274 0.00592 0.00317 2.85114 R6 2.05571 -0.00043 0.00016 -0.00144 -0.00128 2.05443 R7 2.05100 -0.00081 0.00020 -0.00219 -0.00199 2.04901 R8 2.92054 0.00273 -0.00045 0.00770 0.00725 2.92779 R9 2.05711 -0.00045 0.00029 -0.00141 -0.00112 2.05599 R10 2.84907 0.00076 -0.00260 0.00358 0.00098 2.85005 R11 2.05081 -0.00046 0.00016 -0.00126 -0.00110 2.04971 R12 2.03487 -0.00102 0.00044 -0.00254 -0.00210 2.03276 R13 2.48827 -0.00144 0.00068 -0.00215 -0.00147 2.48680 R14 2.02907 -0.00011 0.00013 -0.00043 -0.00029 2.02877 R15 2.03247 -0.00045 0.00022 -0.00108 -0.00086 2.03161 A1 2.02058 0.00142 -0.00225 0.00912 0.00681 2.02739 A2 2.13277 -0.00099 0.00139 -0.00602 -0.00467 2.12809 A3 2.12983 -0.00043 0.00086 -0.00301 -0.00220 2.12762 A4 2.08977 -0.00021 0.00033 -0.00194 -0.00164 2.08813 A5 2.18901 -0.00109 0.00198 -0.00591 -0.00396 2.18505 A6 2.00440 0.00130 -0.00228 0.00788 0.00558 2.00998 A7 1.89888 0.00010 0.00016 0.00361 0.00376 1.90263 A8 1.92529 0.00001 0.00178 -0.00026 0.00150 1.92679 A9 1.95728 0.00000 -0.00096 -0.00275 -0.00372 1.95356 A10 1.87291 0.00037 -0.00132 0.00685 0.00552 1.87843 A11 1.89585 -0.00020 -0.00037 -0.00322 -0.00359 1.89226 A12 1.91143 -0.00027 0.00065 -0.00377 -0.00312 1.90832 A13 1.89926 -0.00047 0.00020 -0.00205 -0.00186 1.89741 A14 1.95495 0.00035 -0.00087 -0.00102 -0.00189 1.95305 A15 1.90920 0.00019 0.00011 -0.00147 -0.00137 1.90783 A16 1.90888 0.00025 -0.00061 0.00447 0.00386 1.91274 A17 1.86743 0.00040 -0.00157 0.00681 0.00524 1.87267 A18 1.92191 -0.00071 0.00269 -0.00632 -0.00363 1.91828 A19 2.00655 0.00143 -0.00229 0.00853 0.00621 2.01276 A20 2.18323 -0.00142 0.00183 -0.00736 -0.00557 2.17766 A21 2.09336 -0.00001 0.00046 -0.00103 -0.00060 2.09276 A22 2.12845 -0.00049 0.00088 -0.00327 -0.00244 2.12602 A23 2.13560 -0.00088 0.00144 -0.00541 -0.00401 2.13158 A24 2.01911 0.00137 -0.00233 0.00882 0.00643 2.02554 D1 3.12571 0.00060 -0.00077 0.02749 0.02670 -3.13078 D2 -0.01309 0.00050 0.00315 0.01280 0.01597 0.00288 D3 -0.01038 0.00013 0.00014 0.00709 0.00722 -0.00316 D4 3.13401 0.00004 0.00407 -0.00760 -0.00351 3.13050 D5 -2.06250 -0.00034 -0.04876 -0.01708 -0.06583 -2.12833 D6 -0.01244 0.00018 -0.04924 -0.00678 -0.05600 -0.06844 D7 2.12313 -0.00015 -0.04779 -0.01373 -0.06150 2.06163 D8 1.08177 -0.00043 -0.04498 -0.03112 -0.07612 1.00565 D9 3.13182 0.00009 -0.04546 -0.02083 -0.06629 3.06553 D10 -1.01579 -0.00024 -0.04401 -0.02777 -0.07180 -1.08758 D11 0.94656 -0.00003 -0.00816 -0.01634 -0.02450 0.92206 D12 -1.16610 -0.00025 -0.00696 -0.01990 -0.02687 -1.19296 D13 2.98113 0.00029 -0.00988 -0.01016 -0.02004 2.96110 D14 -1.15275 -0.00002 -0.00751 -0.01697 -0.02447 -1.17723 D15 3.01777 -0.00024 -0.00631 -0.02053 -0.02684 2.99093 D16 0.88182 0.00030 -0.00922 -0.01079 -0.02001 0.86180 D17 3.08999 -0.00020 -0.00608 -0.02124 -0.02732 3.06267 D18 0.97733 -0.00042 -0.00488 -0.02481 -0.02969 0.94764 D19 -1.15863 0.00012 -0.00779 -0.01507 -0.02286 -1.18148 D20 0.86881 0.00030 0.03284 0.09482 0.12767 0.99648 D21 -2.26237 0.00017 0.03543 0.07908 0.11449 -2.14788 D22 -1.23828 0.00049 0.03359 0.09502 0.12862 -1.10966 D23 1.91372 0.00036 0.03618 0.07929 0.11545 2.02917 D24 2.99751 0.00027 0.03428 0.08779 0.12209 3.11960 D25 -0.13367 0.00015 0.03687 0.07206 0.10892 -0.02475 D26 3.14131 0.00012 -0.00253 0.01298 0.01044 -3.13144 D27 0.00814 -0.00032 -0.00131 -0.00741 -0.00874 -0.00060 D28 0.01061 -0.00001 0.00017 -0.00353 -0.00334 0.00727 D29 -3.12256 -0.00046 0.00139 -0.02392 -0.02251 3.13811 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.214688 0.001800 NO RMS Displacement 0.066676 0.001200 NO Predicted change in Energy=-2.499335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.677032 0.307323 0.299895 2 1 0 -2.471498 0.471888 1.341909 3 1 0 -3.641893 0.624287 -0.048043 4 6 0 -1.791065 -0.237415 -0.506874 5 1 0 -2.032583 -0.376235 -1.548000 6 6 0 -0.412046 -0.696051 -0.101529 7 1 0 0.326559 -0.171613 -0.702645 8 1 0 -0.222867 -0.451797 0.937816 9 6 0 -0.223320 -2.219198 -0.313174 10 1 0 -0.493152 -2.465283 -1.338034 11 6 0 -1.066662 -3.028388 0.640033 12 1 0 -2.123204 -2.830001 0.601634 13 6 0 -0.598061 -3.928147 1.478238 14 1 0 -1.244100 -4.484450 2.130723 15 1 0 0.450311 -4.156997 1.544175 16 1 0 0.823747 -2.472003 -0.185807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074765 0.000000 3 H 1.073539 1.823463 0.000000 4 C 1.316264 2.093823 2.092516 0.000000 5 H 2.072988 3.043605 2.416774 1.077750 0.000000 6 C 2.509593 2.772893 3.489709 1.508756 2.195609 7 H 3.202502 3.524687 4.100070 2.127672 2.514367 8 H 2.646910 2.464310 3.717475 2.142973 3.075722 9 C 3.574893 3.877570 4.454475 2.534326 2.862646 10 H 3.890949 4.441049 4.596096 2.709023 2.603470 11 C 3.719670 3.836420 4.521869 3.103173 3.571331 12 H 3.200090 3.401733 3.828917 2.839122 3.263451 13 C 4.863108 4.784210 5.684990 4.357228 4.881808 14 H 5.326003 5.166626 6.049433 5.029254 5.570650 15 H 5.590944 5.477632 6.491685 4.959203 5.479094 16 H 4.496221 4.675366 5.435801 3.454520 3.795581 6 7 8 9 10 6 C 0.000000 7 H 1.087158 0.000000 8 H 1.084291 1.752565 0.000000 9 C 1.549319 2.155610 2.165337 0.000000 10 H 2.160025 2.517253 3.050684 1.087981 0.000000 11 C 2.533423 3.450363 2.727542 1.508184 2.135123 12 H 2.824225 3.843112 3.062704 2.195340 2.559766 13 C 3.602321 4.441027 3.538056 2.504016 3.175274 14 H 4.475180 5.394025 4.327613 3.485110 4.083287 15 H 3.928123 4.576767 3.814360 2.767415 3.472627 16 H 2.165247 2.409587 2.537550 1.084657 1.749827 11 12 13 14 15 11 C 0.000000 12 H 1.075692 0.000000 13 C 1.315957 2.073745 0.000000 14 H 2.091353 2.418292 1.073581 0.000000 15 H 2.095814 3.045042 1.075083 1.822716 0.000000 16 H 2.136638 3.071278 2.628867 3.700303 2.443664 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 -2.296048 -0.960007 0.131907 2 1 0 -2.081622 -1.387703 1.094309 3 1 0 -3.035377 -1.468118 -0.457755 4 6 0 -1.697914 0.132735 -0.293182 5 1 0 -1.948483 0.535463 -1.260948 6 6 0 -0.661190 0.912426 0.477291 7 1 0 -1.009567 1.934232 0.605579 8 1 0 -0.524217 0.485833 1.464683 9 6 0 0.701253 0.948622 -0.259479 10 1 0 0.539372 1.302552 -1.275467 11 6 0 1.357649 -0.408756 -0.295367 12 1 0 0.772608 -1.190957 -0.745923 13 6 0 2.558487 -0.674301 0.172838 14 1 0 2.983960 -1.658224 0.114147 15 1 0 3.174881 0.080390 0.627046 16 1 0 1.355018 1.662214 0.230275 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1168336 1.9089365 1.6463153 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 217.5168985898 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) = -231.692611606 A.U. after 11 cycles Convg = 0.3402D-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 -0.000165749 0.000828770 0.000514050 2 1 0.000215651 -0.000487521 -0.000151725 3 1 -0.000057448 -0.000477750 -0.000181027 4 6 0.000184495 0.000879463 -0.000784707 5 1 -0.000192627 -0.000332155 0.000414836 6 6 0.000516002 0.001600221 0.000573348 7 1 -0.000372427 0.000013109 -0.000120522 8 1 -0.000388171 -0.000264616 -0.000251653 9 6 0.001020348 -0.001362405 -0.000291219 10 1 -0.000159173 0.000211746 0.000437338 11 6 -0.000957866 -0.000630393 -0.001290333 12 1 0.000318000 0.000103741 0.000444599 13 6 0.000466922 -0.000798129 0.000227557 14 1 -0.000144844 0.000526447 0.000256580 15 1 -0.000075085 0.000444577 -0.000197938 16 1 -0.000208028 -0.000255106 0.000400816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600221 RMS 0.000562753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001763225 RMS 0.000342321 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.06D-01 RLast= 3.47D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00249 0.00258 0.01265 0.01532 Eigenvalues --- 0.02663 0.02682 0.02699 0.03227 0.03967 Eigenvalues --- 0.04097 0.05231 0.05347 0.09066 0.09616 Eigenvalues --- 0.12657 0.13038 0.14752 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16037 0.20524 0.21964 Eigenvalues --- 0.21984 0.23126 0.27393 0.28505 0.30851 Eigenvalues --- 0.36873 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37257 0.37616 Eigenvalues --- 0.53931 0.594361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33102994D-04. Quartic linear search produced a step of 0.03043. Iteration 1 RMS(Cart)= 0.03598360 RMS(Int)= 0.00044135 Iteration 2 RMS(Cart)= 0.00079037 RMS(Int)= 0.00003352 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03101 -0.00018 -0.00002 -0.00043 -0.00046 2.03055 R2 2.02869 -0.00003 -0.00001 -0.00018 -0.00018 2.02851 R3 2.48738 0.00006 -0.00004 -0.00024 -0.00028 2.48710 R4 2.03665 -0.00031 -0.00004 -0.00100 -0.00104 2.03561 R5 2.85114 0.00019 0.00010 0.00155 0.00165 2.85278 R6 2.05443 -0.00018 -0.00004 -0.00071 -0.00075 2.05369 R7 2.04901 -0.00037 -0.00006 -0.00121 -0.00127 2.04774 R8 2.92779 0.00176 0.00022 0.00644 0.00667 2.93445 R9 2.05599 -0.00042 -0.00003 -0.00126 -0.00130 2.05469 R10 2.85005 0.00006 0.00003 0.00048 0.00051 2.85056 R11 2.04971 -0.00009 -0.00003 -0.00030 -0.00033 2.04937 R12 2.03276 -0.00031 -0.00006 -0.00102 -0.00108 2.03168 R13 2.48680 0.00015 -0.00004 -0.00008 -0.00012 2.48667 R14 2.02877 -0.00003 -0.00001 -0.00018 -0.00019 2.02858 R15 2.03161 -0.00018 -0.00003 -0.00049 -0.00052 2.03109 A1 2.02739 0.00048 0.00021 0.00396 0.00413 2.03152 A2 2.12809 -0.00035 -0.00014 -0.00262 -0.00280 2.12529 A3 2.12762 -0.00013 -0.00007 -0.00115 -0.00125 2.12637 A4 2.08813 0.00012 -0.00005 0.00030 0.00018 2.08831 A5 2.18505 -0.00045 -0.00012 -0.00278 -0.00297 2.18208 A6 2.00998 0.00034 0.00017 0.00263 0.00273 2.01271 A7 1.90263 -0.00015 0.00011 0.00198 0.00210 1.90473 A8 1.92679 -0.00017 0.00005 -0.00226 -0.00223 1.92456 A9 1.95356 0.00012 -0.00011 -0.00170 -0.00182 1.95174 A10 1.87843 0.00019 0.00017 0.00448 0.00465 1.88308 A11 1.89226 0.00016 -0.00011 0.00073 0.00062 1.89288 A12 1.90832 -0.00014 -0.00009 -0.00290 -0.00300 1.90532 A13 1.89741 -0.00011 -0.00006 -0.00155 -0.00160 1.89580 A14 1.95305 0.00003 -0.00006 -0.00166 -0.00172 1.95133 A15 1.90783 0.00024 -0.00004 0.00096 0.00092 1.90875 A16 1.91274 -0.00003 0.00012 0.00024 0.00035 1.91309 A17 1.87267 0.00017 0.00016 0.00436 0.00452 1.87720 A18 1.91828 -0.00029 -0.00011 -0.00209 -0.00220 1.91608 A19 2.01276 0.00051 0.00019 0.00375 0.00381 2.01657 A20 2.17766 -0.00061 -0.00017 -0.00390 -0.00419 2.17347 A21 2.09276 0.00011 -0.00002 0.00021 0.00007 2.09283 A22 2.12602 -0.00008 -0.00007 -0.00087 -0.00098 2.12504 A23 2.13158 -0.00039 -0.00012 -0.00283 -0.00298 2.12860 A24 2.02554 0.00048 0.00020 0.00383 0.00399 2.02953 D1 -3.13078 -0.00047 0.00081 -0.01828 -0.01746 3.13495 D2 0.00288 -0.00009 0.00049 0.00517 0.00564 0.00852 D3 -0.00316 0.00017 0.00022 -0.00024 -0.00001 -0.00317 D4 3.13050 0.00055 -0.00011 0.02320 0.02309 -3.12959 D5 -2.12833 -0.00015 -0.00200 -0.03047 -0.03248 -2.16081 D6 -0.06844 -0.00011 -0.00170 -0.02514 -0.02685 -0.09529 D7 2.06163 -0.00032 -0.00187 -0.03162 -0.03350 2.02813 D8 1.00565 0.00022 -0.00232 -0.00797 -0.01028 0.99537 D9 3.06553 0.00026 -0.00202 -0.00264 -0.00465 3.06088 D10 -1.08758 0.00004 -0.00218 -0.00912 -0.01130 -1.09888 D11 0.92206 0.00001 -0.00075 0.01252 0.01177 0.93383 D12 -1.19296 0.00010 -0.00082 0.01433 0.01351 -1.17946 D13 2.96110 0.00028 -0.00061 0.01740 0.01679 2.97789 D14 -1.17723 0.00001 -0.00074 0.01063 0.00988 -1.16735 D15 2.99093 0.00011 -0.00082 0.01244 0.01162 3.00255 D16 0.86180 0.00028 -0.00061 0.01551 0.01490 0.87671 D17 3.06267 -0.00023 -0.00083 0.00646 0.00563 3.06830 D18 0.94764 -0.00013 -0.00090 0.00827 0.00737 0.95501 D19 -1.18148 0.00004 -0.00070 0.01134 0.01065 -1.17083 D20 0.99648 -0.00029 0.00388 0.02325 0.02712 1.02360 D21 -2.14788 0.00018 0.00348 0.05362 0.05711 -2.09077 D22 -1.10966 -0.00014 0.00391 0.02612 0.03002 -1.07964 D23 2.02917 0.00032 0.00351 0.05649 0.06002 2.08919 D24 3.11960 -0.00016 0.00372 0.02190 0.02561 -3.13797 D25 -0.02475 0.00030 0.00331 0.05228 0.05560 0.03085 D26 -3.13144 -0.00070 0.00032 -0.03066 -0.03033 3.12142 D27 -0.00060 -0.00010 -0.00027 -0.01432 -0.01457 -0.01516 D28 0.00727 -0.00022 -0.00010 0.00102 0.00090 0.00817 D29 3.13811 0.00038 -0.00068 0.01736 0.01666 -3.12841 Item Value Threshold Converged? Maximum Force 0.001763 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.114826 0.001800 NO RMS Displacement 0.036281 0.001200 NO Predicted change in Energy=-6.797302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.669507 0.280597 0.319917 2 1 0 -2.461671 0.411125 1.366037 3 1 0 -3.642251 0.586741 -0.015230 4 6 0 -1.780284 -0.230686 -0.504724 5 1 0 -2.027119 -0.351944 -1.546227 6 6 0 -0.400129 -0.697704 -0.109699 7 1 0 0.338659 -0.174070 -0.710577 8 1 0 -0.208546 -0.464661 0.931076 9 6 0 -0.221679 -2.224226 -0.331553 10 1 0 -0.488141 -2.459203 -1.359168 11 6 0 -1.079201 -3.031395 0.611085 12 1 0 -2.136284 -2.844694 0.551105 13 6 0 -0.614152 -3.895046 1.488243 14 1 0 -1.264936 -4.433080 2.151083 15 1 0 0.436904 -4.098038 1.584615 16 1 0 0.821472 -2.487794 -0.195667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074523 0.000000 3 H 1.073442 1.825516 0.000000 4 C 1.316116 2.091878 2.091582 0.000000 5 H 2.072502 3.041773 2.415312 1.077199 0.000000 6 C 2.508330 2.767174 3.488564 1.509629 2.197785 7 H 3.212118 3.535056 4.112175 2.129671 2.515324 8 H 2.642964 2.456169 3.713661 2.141642 3.075215 9 C 3.562361 3.852849 4.438683 2.536422 2.870625 10 H 3.883837 4.422707 4.586105 2.714037 2.616102 11 C 3.685532 3.785778 4.477991 3.095242 3.568193 12 H 3.178870 3.371994 3.789909 2.841575 3.259527 13 C 4.798486 4.687362 5.613932 4.331203 4.874223 14 H 5.248308 5.051216 5.961806 4.997900 5.559378 15 H 5.515587 5.364892 6.414528 4.923177 5.468711 16 H 4.485171 4.649912 5.423113 3.458206 3.807931 6 7 8 9 10 6 C 0.000000 7 H 1.086763 0.000000 8 H 1.083617 1.754680 0.000000 9 C 1.552846 2.158883 2.165750 0.000000 10 H 2.161434 2.515174 3.049850 1.087294 0.000000 11 C 2.535110 3.452742 2.729205 1.508454 2.135100 12 H 2.839095 3.853494 3.086278 2.197675 2.552278 13 C 3.580812 4.425869 3.498927 2.501466 3.191437 14 H 4.451073 5.375851 4.284008 3.482944 4.101397 15 H 3.890192 4.546986 3.747685 2.759820 3.493901 16 H 2.168899 2.419000 2.534473 1.084481 1.752038 11 12 13 14 15 11 C 0.000000 12 H 1.075119 0.000000 13 C 1.315891 2.073248 0.000000 14 H 2.090648 2.417054 1.073479 0.000000 15 H 2.093816 3.043077 1.074808 1.824664 0.000000 16 H 2.135160 3.071379 2.622389 3.693842 2.431087 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 -2.261323 -0.977548 0.131984 2 1 0 -2.014209 -1.418392 1.080241 3 1 0 -2.989342 -1.497816 -0.460965 4 6 0 -1.698521 0.138093 -0.281248 5 1 0 -1.967249 0.546849 -1.240968 6 6 0 -0.658561 0.919366 0.484959 7 1 0 -1.008183 1.939278 0.621339 8 1 0 -0.509821 0.484394 1.466235 9 6 0 0.700387 0.961756 -0.265237 10 1 0 0.528795 1.329577 -1.273935 11 6 0 1.349521 -0.398528 -0.325929 12 1 0 0.770468 -1.167528 -0.804696 13 6 0 2.528018 -0.686050 0.184017 14 1 0 2.940333 -1.675769 0.130999 15 1 0 3.129137 0.054019 0.680167 16 1 0 1.362946 1.662862 0.230309 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9528512 1.9432482 1.6671967 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 217.7902554437 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) = -231.692647983 A.U. after 11 cycles Convg = 0.2568D-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 -0.000373915 -0.000147704 0.000412030 2 1 0.000022189 0.000209969 -0.000071424 3 1 0.000071338 0.000255259 -0.000005300 4 6 0.000264848 -0.000743108 -0.000172057 5 1 0.000143721 0.000185101 -0.000096940 6 6 -0.000096125 0.000428243 0.000075099 7 1 -0.000083583 -0.000000874 0.000053653 8 1 0.000010012 0.000034245 0.000000440 9 6 -0.000252178 -0.000712019 -0.000668821 10 1 0.000255656 0.000091423 -0.000034712 11 6 -0.000075182 0.001129831 0.000406999 12 1 0.000035633 -0.000244794 -0.000226281 13 6 0.000182366 -0.000124571 0.000551873 14 1 0.000025100 -0.000254855 -0.000163447 15 1 -0.000023286 -0.000166224 -0.000101659 16 1 -0.000106595 0.000060079 0.000040547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129831 RMS 0.000307233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614370 RMS 0.000159533 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 5.35D-01 RLast= 1.38D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00196 0.00249 0.00263 0.01264 0.01690 Eigenvalues --- 0.02641 0.02681 0.02712 0.03634 0.03909 Eigenvalues --- 0.04414 0.05236 0.05357 0.09065 0.09567 Eigenvalues --- 0.12494 0.12968 0.14240 0.15998 0.15999 Eigenvalues --- 0.16001 0.16018 0.16026 0.20206 0.21970 Eigenvalues --- 0.22020 0.23080 0.27382 0.28538 0.29734 Eigenvalues --- 0.36686 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37247 0.37268 0.37553 Eigenvalues --- 0.53931 0.602751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35404444D-06. Quartic linear search produced a step of -0.31264. Iteration 1 RMS(Cart)= 0.01215510 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00007661 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 -0.00004 0.00014 -0.00027 -0.00013 2.03043 R2 2.02851 0.00001 0.00006 -0.00004 0.00001 2.02853 R3 2.48710 0.00052 0.00009 0.00075 0.00084 2.48794 R4 2.03561 0.00004 0.00033 -0.00031 0.00001 2.03562 R5 2.85278 -0.00021 -0.00052 0.00011 -0.00041 2.85238 R6 2.05369 -0.00009 0.00023 -0.00042 -0.00019 2.05350 R7 2.04774 0.00001 0.00040 -0.00042 -0.00002 2.04772 R8 2.93445 0.00025 -0.00208 0.00296 0.00088 2.93533 R9 2.05469 -0.00005 0.00041 -0.00061 -0.00020 2.05449 R10 2.85056 0.00003 -0.00016 0.00044 0.00028 2.85085 R11 2.04937 -0.00011 0.00010 -0.00035 -0.00024 2.04913 R12 2.03168 -0.00006 0.00034 -0.00049 -0.00015 2.03153 R13 2.48667 0.00061 0.00004 0.00095 0.00098 2.48766 R14 2.02858 0.00001 0.00006 -0.00004 0.00002 2.02860 R15 2.03109 0.00000 0.00016 -0.00021 -0.00004 2.03105 A1 2.03152 -0.00007 -0.00129 0.00113 -0.00015 2.03137 A2 2.12529 0.00003 0.00088 -0.00084 0.00005 2.12534 A3 2.12637 0.00003 0.00039 -0.00029 0.00011 2.12647 A4 2.08831 0.00008 -0.00006 0.00051 0.00047 2.08877 A5 2.18208 -0.00001 0.00093 -0.00116 -0.00022 2.18186 A6 2.01271 -0.00007 -0.00085 0.00067 -0.00017 2.01254 A7 1.90473 -0.00006 -0.00066 -0.00048 -0.00114 1.90359 A8 1.92456 -0.00002 0.00070 -0.00105 -0.00035 1.92421 A9 1.95174 0.00007 0.00057 0.00007 0.00065 1.95238 A10 1.88308 -0.00001 -0.00145 0.00125 -0.00021 1.88288 A11 1.89288 -0.00002 -0.00020 0.00063 0.00044 1.89332 A12 1.90532 0.00003 0.00094 -0.00035 0.00059 1.90591 A13 1.89580 0.00000 0.00050 0.00011 0.00061 1.89641 A14 1.95133 -0.00019 0.00054 -0.00086 -0.00033 1.95101 A15 1.90875 0.00002 -0.00029 -0.00017 -0.00046 1.90829 A16 1.91309 0.00026 -0.00011 0.00204 0.00193 1.91502 A17 1.87720 -0.00006 -0.00141 0.00101 -0.00041 1.87679 A18 1.91608 -0.00002 0.00069 -0.00202 -0.00134 1.91474 A19 2.01657 0.00000 -0.00119 0.00135 0.00018 2.01675 A20 2.17347 0.00000 0.00131 -0.00139 -0.00006 2.17340 A21 2.09283 0.00001 -0.00002 0.00010 0.00010 2.09293 A22 2.12504 0.00007 0.00031 0.00000 0.00030 2.12534 A23 2.12860 0.00001 0.00093 -0.00108 -0.00015 2.12846 A24 2.02953 -0.00007 -0.00125 0.00110 -0.00015 2.02938 D1 3.13495 0.00030 0.00546 0.00170 0.00715 -3.14108 D2 0.00852 0.00007 -0.00176 -0.00041 -0.00217 0.00635 D3 -0.00317 -0.00011 0.00000 -0.00004 -0.00004 -0.00321 D4 -3.12959 -0.00034 -0.00722 -0.00215 -0.00937 -3.13896 D5 -2.16081 0.00016 0.01015 0.00611 0.01626 -2.14455 D6 -0.09529 0.00010 0.00839 0.00672 0.01511 -0.08018 D7 2.02813 0.00018 0.01047 0.00559 0.01606 2.04419 D8 0.99537 -0.00007 0.00321 0.00408 0.00729 1.00266 D9 3.06088 -0.00012 0.00145 0.00469 0.00614 3.06703 D10 -1.09888 -0.00005 0.00353 0.00356 0.00709 -1.09179 D11 0.93383 0.00005 -0.00368 0.00504 0.00136 0.93519 D12 -1.17946 -0.00015 -0.00422 0.00296 -0.00126 -1.18071 D13 2.97789 -0.00002 -0.00525 0.00621 0.00096 2.97885 D14 -1.16735 0.00010 -0.00309 0.00517 0.00208 -1.16526 D15 3.00255 -0.00010 -0.00363 0.00310 -0.00053 3.00202 D16 0.87671 0.00003 -0.00466 0.00635 0.00169 0.87839 D17 3.06830 0.00010 -0.00176 0.00352 0.00175 3.07005 D18 0.95501 -0.00010 -0.00230 0.00144 -0.00086 0.95415 D19 -1.17083 0.00003 -0.00333 0.00469 0.00136 -1.16948 D20 1.02360 0.00018 -0.00848 0.00400 -0.00448 1.01912 D21 -2.09077 -0.00011 -0.01786 0.00157 -0.01629 -2.10706 D22 -1.07964 0.00013 -0.00939 0.00305 -0.00633 -1.08597 D23 2.08919 -0.00016 -0.01876 0.00062 -0.01815 2.07104 D24 -3.13797 0.00007 -0.00801 0.00181 -0.00619 3.13902 D25 0.03085 -0.00023 -0.01738 -0.00062 -0.01801 0.01284 D26 3.12142 0.00041 0.00948 0.00149 0.01097 3.13239 D27 -0.01516 -0.00001 0.00455 -0.00117 0.00338 -0.01178 D28 0.00817 0.00010 -0.00028 -0.00106 -0.00133 0.00684 D29 -3.12841 -0.00032 -0.00521 -0.00372 -0.00892 -3.13733 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.049043 0.001800 NO RMS Displacement 0.012144 0.001200 NO Predicted change in Energy=-1.371310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671079 0.291710 0.315055 2 1 0 -2.459706 0.437077 1.358437 3 1 0 -3.641649 0.601741 -0.022833 4 6 0 -1.785577 -0.234481 -0.504911 5 1 0 -2.033132 -0.364473 -1.545195 6 6 0 -0.404850 -0.697050 -0.107484 7 1 0 0.332293 -0.171689 -0.708695 8 1 0 -0.215167 -0.460786 0.932899 9 6 0 -0.221002 -2.223836 -0.326351 10 1 0 -0.483814 -2.461980 -1.354063 11 6 0 -1.076068 -3.031780 0.618093 12 1 0 -2.133327 -2.845698 0.560735 13 6 0 -0.609252 -3.905105 1.485460 14 1 0 -1.258633 -4.450752 2.143454 15 1 0 0.441450 -4.113622 1.573265 16 1 0 0.822648 -2.483356 -0.187548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074456 0.000000 3 H 1.073450 1.825379 0.000000 4 C 1.316562 2.092249 2.092050 0.000000 5 H 2.073181 3.042289 2.416295 1.077206 0.000000 6 C 2.508382 2.767238 3.488681 1.509412 2.197481 7 H 3.206718 3.526881 4.106192 2.128577 2.516373 8 H 2.641871 2.454628 3.712569 2.141191 3.074935 9 C 3.569629 3.864035 4.447116 2.537186 2.868210 10 H 3.892671 4.434674 4.596791 2.716136 2.614661 11 C 3.698848 3.807300 4.493937 3.096679 3.565153 12 H 3.192627 3.394034 3.807942 2.841652 3.255989 13 C 4.820190 4.721744 5.637556 4.338064 4.873231 14 H 5.275319 5.094085 5.991598 5.006839 5.559105 15 H 5.538761 5.401085 6.438468 4.932159 5.468497 16 H 4.489958 4.657558 5.429079 3.458466 3.806356 6 7 8 9 10 6 C 0.000000 7 H 1.086663 0.000000 8 H 1.083604 1.754457 0.000000 9 C 1.553312 2.159544 2.166586 0.000000 10 H 2.162214 2.515544 3.050762 1.087187 0.000000 11 C 2.535342 3.453110 2.729518 1.508604 2.136548 12 H 2.837400 3.852410 3.083124 2.197868 2.556284 13 C 3.587599 4.431616 3.510551 2.502012 3.187670 14 H 4.459366 5.382952 4.298150 3.483642 4.097338 15 H 3.900526 4.556105 3.766222 2.760194 3.486156 16 H 2.168882 2.419886 2.534413 1.084352 1.751587 11 12 13 14 15 11 C 0.000000 12 H 1.075041 0.000000 13 C 1.316412 2.073708 0.000000 14 H 2.091300 2.417909 1.073490 0.000000 15 H 2.094181 3.043406 1.074785 1.824569 0.000000 16 H 2.134232 3.070669 2.621195 3.692688 2.429720 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 -2.274521 -0.970657 0.133026 2 1 0 -2.040887 -1.403228 1.088407 3 1 0 -3.006233 -1.487321 -0.458540 4 6 0 -1.697196 0.135531 -0.286949 5 1 0 -1.957237 0.540077 -1.250844 6 6 0 -0.659768 0.916830 0.482233 7 1 0 -1.010532 1.936568 0.616158 8 1 0 -0.515635 0.482845 1.464618 9 6 0 0.702640 0.958642 -0.262668 10 1 0 0.536068 1.327126 -1.271850 11 6 0 1.352356 -0.401752 -0.318178 12 1 0 0.773838 -1.172830 -0.794067 13 6 0 2.536880 -0.683864 0.182078 14 1 0 2.954053 -1.671323 0.124872 15 1 0 3.141056 0.060474 0.667974 16 1 0 1.363164 1.659241 0.236019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0008767 1.9312032 1.6601513 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 217.6621908273 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) = -231.692660891 A.U. after 10 cycles Convg = 0.4420D-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 0.000096895 -0.000018923 -0.000121331 2 1 -0.000028081 -0.000016325 0.000010981 3 1 -0.000005249 0.000002141 0.000020207 4 6 0.000004950 0.000035524 0.000113036 5 1 -0.000013736 -0.000027673 -0.000024440 6 6 -0.000151683 0.000002020 -0.000004270 7 1 0.000027104 -0.000019244 -0.000017467 8 1 0.000051123 -0.000039497 0.000014822 9 6 -0.000003571 -0.000076580 0.000084101 10 1 -0.000003312 0.000027659 0.000019044 11 6 0.000050384 -0.000071361 -0.000017580 12 1 -0.000016051 0.000044082 0.000050183 13 6 -0.000074792 0.000060879 -0.000161340 14 1 0.000019044 0.000012983 0.000012875 15 1 0.000013143 0.000017816 0.000051938 16 1 0.000033833 0.000066499 -0.000030760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161340 RMS 0.000054583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139530 RMS 0.000035459 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 9.41D-01 RLast= 4.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00202 0.00249 0.00260 0.01264 0.01704 Eigenvalues --- 0.02668 0.02682 0.02712 0.03693 0.04005 Eigenvalues --- 0.04628 0.05238 0.05362 0.09054 0.09491 Eigenvalues --- 0.12707 0.13018 0.14534 0.15989 0.15999 Eigenvalues --- 0.16001 0.16023 0.16032 0.20323 0.21888 Eigenvalues --- 0.22001 0.23017 0.27415 0.28539 0.30164 Eigenvalues --- 0.36705 0.37218 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37244 0.37282 0.37630 Eigenvalues --- 0.53939 0.610641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28894237D-07. Quartic linear search produced a step of -0.05369. Iteration 1 RMS(Cart)= 0.00181678 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00000 0.00001 0.00000 0.00000 2.03043 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48794 -0.00011 -0.00005 -0.00014 -0.00019 2.48775 R4 2.03562 0.00003 0.00000 0.00008 0.00008 2.03571 R5 2.85238 -0.00006 0.00002 -0.00023 -0.00021 2.85217 R6 2.05350 0.00002 0.00001 0.00004 0.00005 2.05355 R7 2.04772 0.00001 0.00000 0.00005 0.00005 2.04777 R8 2.93533 -0.00008 -0.00005 -0.00026 -0.00031 2.93503 R9 2.05449 -0.00002 0.00001 -0.00005 -0.00004 2.05445 R10 2.85085 -0.00007 -0.00002 -0.00020 -0.00022 2.85063 R11 2.04913 0.00001 0.00001 0.00001 0.00002 2.04915 R12 2.03153 0.00002 0.00001 0.00004 0.00005 2.03159 R13 2.48766 -0.00014 -0.00005 -0.00018 -0.00023 2.48742 R14 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02858 R15 2.03105 0.00001 0.00000 0.00003 0.00003 2.03108 A1 2.03137 -0.00003 0.00001 -0.00020 -0.00020 2.03117 A2 2.12534 0.00001 0.00000 0.00010 0.00010 2.12544 A3 2.12647 0.00001 -0.00001 0.00010 0.00009 2.12657 A4 2.08877 -0.00002 -0.00003 -0.00006 -0.00009 2.08869 A5 2.18186 0.00004 0.00001 0.00020 0.00021 2.18208 A6 2.01254 -0.00002 0.00001 -0.00013 -0.00012 2.01241 A7 1.90359 0.00001 0.00006 -0.00017 -0.00011 1.90349 A8 1.92421 0.00005 0.00002 0.00062 0.00063 1.92485 A9 1.95238 0.00000 -0.00003 0.00011 0.00007 1.95245 A10 1.88288 0.00000 0.00001 -0.00009 -0.00008 1.88279 A11 1.89332 -0.00003 -0.00002 -0.00037 -0.00039 1.89293 A12 1.90591 -0.00004 -0.00003 -0.00012 -0.00015 1.90576 A13 1.89641 0.00000 -0.00003 -0.00021 -0.00024 1.89617 A14 1.95101 -0.00005 0.00002 -0.00017 -0.00015 1.95085 A15 1.90829 -0.00004 0.00002 -0.00031 -0.00029 1.90800 A16 1.91502 0.00002 -0.00010 0.00016 0.00006 1.91508 A17 1.87679 0.00000 0.00002 -0.00004 -0.00001 1.87678 A18 1.91474 0.00007 0.00007 0.00057 0.00064 1.91538 A19 2.01675 0.00001 -0.00001 0.00003 0.00002 2.01677 A20 2.17340 -0.00001 0.00000 0.00003 0.00003 2.17343 A21 2.09293 -0.00001 -0.00001 -0.00006 -0.00006 2.09287 A22 2.12534 0.00000 -0.00002 0.00005 0.00003 2.12537 A23 2.12846 0.00002 0.00001 0.00015 0.00015 2.12861 A24 2.02938 -0.00003 0.00001 -0.00019 -0.00018 2.02920 D1 -3.14108 -0.00003 -0.00038 0.00005 -0.00034 -3.14142 D2 0.00635 -0.00002 0.00012 -0.00067 -0.00055 0.00580 D3 -0.00321 0.00000 0.00000 -0.00009 -0.00008 -0.00329 D4 -3.13896 0.00001 0.00050 -0.00080 -0.00030 -3.13926 D5 -2.14455 -0.00002 -0.00087 0.00221 0.00133 -2.14321 D6 -0.08018 0.00002 -0.00081 0.00236 0.00154 -0.07863 D7 2.04419 0.00001 -0.00086 0.00271 0.00184 2.04604 D8 1.00266 -0.00002 -0.00039 0.00152 0.00113 1.00378 D9 3.06703 0.00002 -0.00033 0.00167 0.00134 3.06837 D10 -1.09179 0.00001 -0.00038 0.00202 0.00164 -1.09015 D11 0.93519 -0.00002 -0.00007 -0.00131 -0.00139 0.93380 D12 -1.18071 0.00000 0.00007 -0.00126 -0.00120 -1.18191 D13 2.97885 -0.00004 -0.00005 -0.00165 -0.00170 2.97714 D14 -1.16526 -0.00001 -0.00011 -0.00093 -0.00104 -1.16631 D15 3.00202 0.00001 0.00003 -0.00088 -0.00085 3.00117 D16 0.87839 -0.00003 -0.00009 -0.00127 -0.00136 0.87703 D17 3.07005 0.00002 -0.00009 -0.00055 -0.00064 3.06941 D18 0.95415 0.00004 0.00005 -0.00050 -0.00045 0.95370 D19 -1.16948 0.00000 -0.00007 -0.00088 -0.00096 -1.17043 D20 1.01912 -0.00002 0.00024 -0.00352 -0.00328 1.01585 D21 -2.10706 0.00001 0.00087 -0.00307 -0.00219 -2.10925 D22 -1.08597 0.00001 0.00034 -0.00325 -0.00291 -1.08888 D23 2.07104 0.00003 0.00097 -0.00280 -0.00182 2.06922 D24 3.13902 -0.00005 0.00033 -0.00364 -0.00331 3.13572 D25 0.01284 -0.00002 0.00097 -0.00319 -0.00222 0.01062 D26 3.13239 -0.00003 -0.00059 -0.00012 -0.00070 3.13169 D27 -0.01178 0.00003 -0.00018 0.00088 0.00070 -0.01108 D28 0.00684 0.00000 0.00007 0.00035 0.00042 0.00726 D29 -3.13733 0.00006 0.00048 0.00135 0.00183 -3.13550 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006596 0.001800 NO RMS Displacement 0.001817 0.001200 NO Predicted change in Energy=-3.563884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671406 0.292935 0.313815 2 1 0 -2.460681 0.439346 1.357184 3 1 0 -3.641665 0.603070 -0.024874 4 6 0 -1.785819 -0.234714 -0.504963 5 1 0 -2.033027 -0.365936 -1.545221 6 6 0 -0.405448 -0.697213 -0.106638 7 1 0 0.332011 -0.171903 -0.707556 8 1 0 -0.215849 -0.461239 0.933855 9 6 0 -0.221175 -2.223747 -0.325750 10 1 0 -0.484544 -2.461621 -1.353362 11 6 0 -1.075607 -3.031851 0.618948 12 1 0 -2.132679 -2.843762 0.564226 13 6 0 -0.608500 -3.906717 1.484416 14 1 0 -1.257402 -4.451986 2.143176 15 1 0 0.442139 -4.116198 1.570893 16 1 0 0.822785 -2.482543 -0.187832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074458 0.000000 3 H 1.073451 1.825271 0.000000 4 C 1.316463 2.092221 2.092016 0.000000 5 H 2.073079 3.042257 2.416226 1.077250 0.000000 6 C 2.508334 2.767404 3.488628 1.509302 2.197335 7 H 3.206211 3.526458 4.105696 2.128426 2.516493 8 H 2.642534 2.455511 3.713238 2.141569 3.075229 9 C 3.570205 3.865194 4.447604 2.537022 2.867295 10 H 3.892226 4.434838 4.596154 2.715182 2.612758 11 C 3.700525 3.809545 4.495755 3.097023 3.564742 12 H 3.192460 3.393400 3.808508 2.840881 3.255659 13 C 4.823170 4.725994 5.640588 4.339045 4.872895 14 H 5.278280 5.098116 5.994893 5.007719 5.558927 15 H 5.542099 5.406016 6.441694 4.933446 5.468188 16 H 4.490467 4.658933 5.429446 3.458052 3.805022 6 7 8 9 10 6 C 0.000000 7 H 1.086692 0.000000 8 H 1.083631 1.754450 0.000000 9 C 1.553149 2.159133 2.166349 0.000000 10 H 2.161878 2.515281 3.050424 1.087168 0.000000 11 C 2.534980 3.452579 2.728809 1.508490 2.136475 12 H 2.835676 3.851098 3.080143 2.197800 2.557249 13 C 3.587979 4.431494 3.511212 2.501821 3.186950 14 H 4.459351 5.382566 4.298064 3.483448 4.096906 15 H 3.901534 4.556415 3.767956 2.760183 3.485346 16 H 2.168537 2.418684 2.534287 1.084365 1.751573 11 12 13 14 15 11 C 0.000000 12 H 1.075069 0.000000 13 C 1.316288 2.073583 0.000000 14 H 2.091197 2.417763 1.073479 0.000000 15 H 2.094173 3.043379 1.074803 1.824473 0.000000 16 H 2.134602 3.070966 2.621690 3.693167 2.430398 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 -2.276313 -0.969497 0.132865 2 1 0 -2.043941 -1.402080 1.088551 3 1 0 -3.008306 -1.485519 -0.458916 4 6 0 -1.697134 0.135557 -0.287235 5 1 0 -1.955861 0.539843 -1.251642 6 6 0 -0.659524 0.916160 0.482190 7 1 0 -1.009858 1.936084 0.616064 8 1 0 -0.515227 0.482358 1.464662 9 6 0 0.702770 0.957950 -0.262580 10 1 0 0.535856 1.325612 -1.271985 11 6 0 1.352687 -0.402261 -0.317119 12 1 0 0.773039 -1.174531 -0.789750 13 6 0 2.538113 -0.683270 0.181292 14 1 0 2.955159 -1.670850 0.125455 15 1 0 3.142891 0.061741 0.665445 16 1 0 1.362654 1.659506 0.235638 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098718 1.9297699 1.6593965 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 217.6619438869 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) = -231.692661193 A.U. after 9 cycles Convg = 0.1430D-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 -0.000010992 0.000013959 -0.000006099 2 1 -0.000006827 -0.000004438 0.000007564 3 1 -0.000003627 -0.000005474 0.000006137 4 6 0.000037348 0.000014714 0.000025844 5 1 0.000004001 -0.000015464 -0.000000772 6 6 -0.000033280 0.000034407 -0.000023024 7 1 0.000009952 0.000009791 -0.000002725 8 1 -0.000005266 0.000002198 -0.000003458 9 6 -0.000006544 -0.000051858 0.000007058 10 1 0.000001098 -0.000001416 -0.000000608 11 6 0.000019671 0.000031139 -0.000020750 12 1 -0.000006894 -0.000002267 -0.000017747 13 6 0.000003117 0.000003959 0.000033161 14 1 0.000003392 -0.000006781 0.000002658 15 1 -0.000001699 -0.000017597 -0.000008872 16 1 -0.000003450 -0.000004872 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051858 RMS 0.000016279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050361 RMS 0.000011419 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 8.45D-01 RLast= 8.64D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00201 0.00258 0.00263 0.01328 0.01701 Eigenvalues --- 0.02660 0.02703 0.02898 0.03729 0.04173 Eigenvalues --- 0.04537 0.05231 0.05353 0.09026 0.09317 Eigenvalues --- 0.12508 0.12958 0.14157 0.15967 0.16000 Eigenvalues --- 0.16001 0.16025 0.16107 0.20122 0.21424 Eigenvalues --- 0.22000 0.22920 0.26887 0.28540 0.31423 Eigenvalues --- 0.36667 0.37146 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37269 0.37282 0.37731 Eigenvalues --- 0.53969 0.622461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.49902175D-08. Quartic linear search produced a step of -0.13408. Iteration 1 RMS(Cart)= 0.00062391 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48775 0.00002 0.00003 -0.00004 -0.00001 2.48774 R4 2.03571 0.00000 -0.00001 0.00003 0.00002 2.03572 R5 2.85217 -0.00003 0.00003 -0.00014 -0.00012 2.85205 R6 2.05355 0.00001 -0.00001 0.00005 0.00004 2.05359 R7 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04777 R8 2.93503 0.00005 0.00004 0.00009 0.00013 2.93516 R9 2.05445 0.00000 0.00000 0.00000 0.00001 2.05446 R10 2.85063 -0.00002 0.00003 -0.00014 -0.00011 2.85053 R11 2.04915 0.00000 0.00000 0.00001 0.00001 2.04916 R12 2.03159 0.00001 -0.00001 0.00003 0.00002 2.03161 R13 2.48742 0.00003 0.00003 -0.00003 0.00000 2.48743 R14 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.03117 -0.00001 0.00003 -0.00010 -0.00007 2.03110 A2 2.12544 0.00000 -0.00001 0.00005 0.00004 2.12548 A3 2.12657 0.00000 -0.00001 0.00005 0.00003 2.12660 A4 2.08869 0.00000 0.00001 -0.00001 0.00000 2.08868 A5 2.18208 0.00002 -0.00003 0.00016 0.00013 2.18221 A6 2.01241 -0.00002 0.00002 -0.00015 -0.00013 2.01228 A7 1.90349 0.00000 0.00001 0.00006 0.00008 1.90357 A8 1.92485 -0.00001 -0.00009 0.00005 -0.00004 1.92481 A9 1.95245 0.00000 -0.00001 0.00002 0.00001 1.95246 A10 1.88279 0.00000 0.00001 -0.00004 -0.00003 1.88277 A11 1.89293 0.00000 0.00005 -0.00002 0.00003 1.89296 A12 1.90576 0.00000 0.00002 -0.00007 -0.00005 1.90571 A13 1.89617 0.00000 0.00003 -0.00006 -0.00003 1.89613 A14 1.95085 -0.00001 0.00002 -0.00007 -0.00005 1.95080 A15 1.90800 0.00001 0.00004 -0.00001 0.00002 1.90803 A16 1.91508 0.00000 -0.00001 -0.00001 -0.00002 1.91506 A17 1.87678 0.00000 0.00000 -0.00001 -0.00001 1.87677 A18 1.91538 0.00000 -0.00009 0.00017 0.00008 1.91546 A19 2.01677 -0.00002 0.00000 -0.00011 -0.00011 2.01666 A20 2.17343 0.00002 0.00000 0.00010 0.00010 2.17353 A21 2.09287 0.00000 0.00001 0.00001 0.00002 2.09289 A22 2.12537 0.00001 0.00000 0.00004 0.00004 2.12541 A23 2.12861 0.00000 -0.00002 0.00006 0.00004 2.12865 A24 2.02920 -0.00001 0.00002 -0.00011 -0.00008 2.02912 D1 -3.14142 -0.00001 0.00005 -0.00054 -0.00049 3.14128 D2 0.00580 0.00000 0.00007 -0.00001 0.00007 0.00586 D3 -0.00329 0.00000 0.00001 -0.00012 -0.00011 -0.00340 D4 -3.13926 0.00001 0.00004 0.00040 0.00044 -3.13882 D5 -2.14321 0.00000 -0.00018 -0.00019 -0.00037 -2.14358 D6 -0.07863 0.00000 -0.00021 -0.00017 -0.00038 -0.07901 D7 2.04604 -0.00001 -0.00025 -0.00022 -0.00047 2.04557 D8 1.00378 0.00001 -0.00015 0.00032 0.00016 1.00395 D9 3.06837 0.00000 -0.00018 0.00034 0.00016 3.06852 D10 -1.09015 0.00000 -0.00022 0.00029 0.00007 -1.09008 D11 0.93380 0.00001 0.00019 0.00057 0.00075 0.93455 D12 -1.18191 0.00001 0.00016 0.00067 0.00083 -1.18108 D13 2.97714 0.00001 0.00023 0.00051 0.00074 2.97789 D14 -1.16631 0.00000 0.00014 0.00049 0.00063 -1.16568 D15 3.00117 0.00000 0.00011 0.00059 0.00070 3.00187 D16 0.87703 0.00000 0.00018 0.00044 0.00062 0.87765 D17 3.06941 0.00000 0.00009 0.00059 0.00067 3.07008 D18 0.95370 0.00000 0.00006 0.00069 0.00075 0.95444 D19 -1.17043 0.00000 0.00013 0.00054 0.00066 -1.16977 D20 1.01585 0.00000 0.00044 -0.00035 0.00009 1.01594 D21 -2.10925 0.00000 0.00029 -0.00050 -0.00020 -2.10945 D22 -1.08888 0.00000 0.00039 -0.00022 0.00017 -1.08870 D23 2.06922 0.00000 0.00024 -0.00036 -0.00012 2.06910 D24 3.13572 0.00000 0.00044 -0.00030 0.00014 3.13586 D25 0.01062 0.00000 0.00030 -0.00045 -0.00015 0.01047 D26 3.13169 0.00000 0.00009 0.00016 0.00025 3.13194 D27 -0.01108 -0.00001 -0.00009 -0.00018 -0.00028 -0.01136 D28 0.00726 0.00000 -0.00006 0.00000 -0.00005 0.00721 D29 -3.13550 -0.00002 -0.00025 -0.00033 -0.00058 -3.13608 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001833 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-3.989726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671324 0.292540 0.314203 2 1 0 -2.460455 0.438973 1.357548 3 1 0 -3.641883 0.602101 -0.024157 4 6 0 -1.785761 -0.234797 -0.504793 5 1 0 -2.033323 -0.366454 -1.544921 6 6 0 -0.405216 -0.697015 -0.106978 7 1 0 0.331998 -0.171751 -0.708280 8 1 0 -0.215244 -0.460791 0.933392 9 6 0 -0.220852 -2.223656 -0.325752 10 1 0 -0.483927 -2.461700 -1.353405 11 6 0 -1.075621 -3.031490 0.618782 12 1 0 -2.132668 -2.843360 0.563490 13 6 0 -0.608990 -3.906362 1.484503 14 1 0 -1.258216 -4.451596 2.142980 15 1 0 0.441547 -4.116282 1.571203 16 1 0 0.823070 -2.482437 -0.187497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073452 1.825237 0.000000 4 C 1.316457 2.092246 2.092032 0.000000 5 H 2.073080 3.042282 2.416255 1.077259 0.000000 6 C 2.508358 2.767547 3.488635 1.509241 2.197199 7 H 3.206397 3.526815 4.105923 2.128447 2.516470 8 H 2.642581 2.455699 3.713286 2.141489 3.075117 9 C 3.570098 3.865090 4.447394 2.537037 2.867163 10 H 3.892488 4.435069 4.596353 2.715513 2.612922 11 C 3.699758 3.808892 4.494669 3.096483 3.563877 12 H 3.191577 3.392888 3.807132 2.840101 3.254279 13 C 4.822199 4.725038 5.639214 4.338488 4.872072 14 H 5.277131 5.097053 5.993179 5.007034 5.557858 15 H 5.541456 5.405333 6.440707 4.933213 5.467762 16 H 4.490322 4.658684 5.429259 3.458115 3.805123 6 7 8 9 10 6 C 0.000000 7 H 1.086716 0.000000 8 H 1.083633 1.754453 0.000000 9 C 1.553217 2.159232 2.166372 0.000000 10 H 2.161918 2.515111 3.050454 1.087172 0.000000 11 C 2.534944 3.452621 2.729052 1.508433 2.136418 12 H 2.835563 3.850905 3.080581 2.197687 2.557049 13 C 3.588070 4.431825 3.511513 2.501835 3.186913 14 H 4.459461 5.382893 4.298537 3.483458 4.096817 15 H 3.901883 4.557123 3.768394 2.760299 3.485323 16 H 2.168617 2.419015 2.534076 1.084368 1.751574 11 12 13 14 15 11 C 0.000000 12 H 1.075081 0.000000 13 C 1.316290 2.073604 0.000000 14 H 2.091225 2.417825 1.073483 0.000000 15 H 2.094201 3.043420 1.074808 1.824434 0.000000 16 H 2.134613 3.070934 2.621820 3.693299 2.430645 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 -2.275769 -0.969787 0.132962 2 1 0 -2.043392 -1.402173 1.088745 3 1 0 -3.007244 -1.486385 -0.458959 4 6 0 -1.696947 0.135413 -0.287227 5 1 0 -1.955364 0.539208 -1.251933 6 6 0 -0.659703 0.916575 0.482006 7 1 0 -1.010223 1.936526 0.615373 8 1 0 -0.515544 0.483243 1.464707 9 6 0 0.702835 0.958205 -0.262467 10 1 0 0.536197 1.326029 -1.271864 11 6 0 1.352377 -0.402121 -0.317069 12 1 0 0.772582 -1.174071 -0.790071 13 6 0 2.537687 -0.683598 0.181358 14 1 0 2.954528 -1.671251 0.125241 15 1 0 3.142841 0.061178 0.665412 16 1 0 1.362748 1.659580 0.235972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069901 1.9303971 1.6596777 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 217.6669974792 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) = -231.692661217 A.U. after 8 cycles Convg = 0.2135D-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 -0.000018298 0.000001914 0.000017383 2 1 0.000004398 0.000005293 -0.000000847 3 1 0.000003189 0.000003056 -0.000003332 4 6 0.000003943 -0.000024420 -0.000017123 5 1 0.000000972 0.000009329 -0.000001194 6 6 0.000015298 0.000029408 0.000005879 7 1 -0.000002293 -0.000002305 0.000003401 8 1 -0.000001871 -0.000000291 -0.000001314 9 6 -0.000000499 -0.000009541 -0.000011235 10 1 -0.000000681 -0.000000628 0.000000675 11 6 -0.000009492 0.000000748 -0.000016958 12 1 0.000004205 0.000001668 0.000004547 13 6 0.000007670 -0.000027119 0.000010167 14 1 -0.000000955 0.000004917 0.000004130 15 1 0.000000125 0.000006109 0.000002212 16 1 -0.000005709 0.000001862 0.000003608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029408 RMS 0.000009730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023979 RMS 0.000005883 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 Trust test= 6.07D-01 RLast= 2.51D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00258 0.00278 0.01506 0.01698 Eigenvalues --- 0.02670 0.02716 0.03282 0.03869 0.04242 Eigenvalues --- 0.04643 0.05231 0.05352 0.08930 0.09117 Eigenvalues --- 0.12449 0.12921 0.14366 0.15967 0.16001 Eigenvalues --- 0.16009 0.16021 0.16122 0.20084 0.21621 Eigenvalues --- 0.22210 0.22762 0.26617 0.28541 0.30664 Eigenvalues --- 0.36693 0.37118 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37260 0.37372 0.37745 Eigenvalues --- 0.53942 0.621181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.28189. Iteration 1 RMS(Cart)= 0.00020698 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48774 0.00002 0.00000 0.00003 0.00004 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85205 0.00001 0.00003 -0.00003 0.00001 2.85206 R6 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05359 R7 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R8 2.93516 0.00002 -0.00004 0.00011 0.00008 2.93523 R9 2.05446 0.00000 0.00000 0.00000 -0.00001 2.05445 R10 2.85053 0.00001 0.00003 -0.00001 0.00002 2.85054 R11 2.04916 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R12 2.03161 0.00000 -0.00001 0.00000 -0.00001 2.03160 R13 2.48743 0.00002 0.00000 0.00005 0.00004 2.48747 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.03110 0.00000 0.00002 0.00000 0.00002 2.03112 A2 2.12548 0.00000 -0.00001 0.00001 -0.00001 2.12548 A3 2.12660 0.00000 -0.00001 0.00000 -0.00001 2.12659 A4 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A5 2.18221 0.00000 -0.00004 0.00002 -0.00001 2.18219 A6 2.01228 0.00000 0.00004 -0.00002 0.00001 2.01230 A7 1.90357 0.00000 -0.00002 0.00004 0.00001 1.90358 A8 1.92481 0.00000 0.00001 -0.00002 -0.00001 1.92480 A9 1.95246 0.00000 0.00000 -0.00001 -0.00002 1.95245 A10 1.88277 0.00000 0.00001 0.00000 0.00001 1.88278 A11 1.89296 0.00000 -0.00001 0.00001 0.00000 1.89296 A12 1.90571 0.00000 0.00001 -0.00002 0.00000 1.90570 A13 1.89613 0.00000 0.00001 0.00001 0.00002 1.89615 A14 1.95080 0.00001 0.00001 0.00001 0.00002 1.95082 A15 1.90803 -0.00001 -0.00001 -0.00003 -0.00003 1.90799 A16 1.91506 0.00000 0.00000 0.00002 0.00002 1.91508 A17 1.87677 0.00000 0.00000 0.00002 0.00002 1.87679 A18 1.91546 -0.00001 -0.00002 -0.00003 -0.00005 1.91541 A19 2.01666 0.00000 0.00003 -0.00003 0.00001 2.01666 A20 2.17353 0.00000 -0.00003 0.00002 0.00000 2.17353 A21 2.09289 0.00000 0.00000 0.00000 0.00000 2.09288 A22 2.12541 0.00000 -0.00001 0.00001 0.00000 2.12541 A23 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12863 A24 2.02912 0.00000 0.00002 -0.00001 0.00001 2.02914 D1 3.14128 0.00001 0.00014 0.00009 0.00023 3.14150 D2 0.00586 0.00000 -0.00002 0.00001 -0.00001 0.00585 D3 -0.00340 0.00000 0.00003 0.00002 0.00005 -0.00335 D4 -3.13882 -0.00001 -0.00013 -0.00006 -0.00019 -3.13900 D5 -2.14358 0.00000 0.00010 0.00001 0.00011 -2.14347 D6 -0.07901 0.00000 0.00011 0.00002 0.00013 -0.07888 D7 2.04557 0.00000 0.00013 -0.00002 0.00011 2.04568 D8 1.00395 0.00000 -0.00005 -0.00007 -0.00012 1.00383 D9 3.06852 0.00000 -0.00004 -0.00006 -0.00010 3.06842 D10 -1.09008 0.00000 -0.00002 -0.00010 -0.00012 -1.09020 D11 0.93455 0.00000 -0.00021 0.00003 -0.00018 0.93437 D12 -1.18108 0.00000 -0.00023 -0.00001 -0.00024 -1.18132 D13 2.97789 0.00000 -0.00021 0.00004 -0.00017 2.97772 D14 -1.16568 0.00000 -0.00018 -0.00002 -0.00020 -1.16587 D15 3.00187 0.00000 -0.00020 -0.00005 -0.00025 3.00162 D16 0.87765 0.00000 -0.00017 -0.00001 -0.00018 0.87747 D17 3.07008 0.00000 -0.00019 -0.00002 -0.00021 3.06988 D18 0.95444 0.00000 -0.00021 -0.00005 -0.00026 0.95418 D19 -1.16977 0.00000 -0.00019 -0.00001 -0.00019 -1.16996 D20 1.01594 0.00000 -0.00003 0.00012 0.00010 1.01603 D21 -2.10945 0.00000 0.00006 0.00024 0.00030 -2.10915 D22 -1.08870 0.00000 -0.00005 0.00009 0.00004 -1.08866 D23 2.06910 0.00000 0.00003 0.00021 0.00025 2.06934 D24 3.13586 0.00000 -0.00004 0.00008 0.00004 3.13590 D25 0.01047 0.00000 0.00004 0.00020 0.00024 0.01071 D26 3.13194 -0.00001 -0.00007 -0.00018 -0.00025 3.13169 D27 -0.01136 0.00000 0.00008 -0.00012 -0.00004 -0.01140 D28 0.00721 0.00000 0.00001 -0.00005 -0.00004 0.00717 D29 -3.13608 0.00001 0.00016 0.00001 0.00017 -3.13591 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-8.803184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5084 -DE/DX = 0.0 ! ! R11 R(9,16) 1.0844 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0751 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3163 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3734 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7811 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8453 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6728 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0311 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2952 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.0663 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.2833 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8679 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8746 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4586 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.1889 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6405 -DE/DX = 0.0 ! ! A14 A(6,9,11) 111.7725 -DE/DX = 0.0 ! ! A15 A(6,9,16) 109.3219 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.7249 -DE/DX = 0.0 ! ! A17 A(10,9,16) 107.5309 -DE/DX = 0.0 ! ! A18 A(11,9,16) 109.7479 -DE/DX = 0.0 ! ! A19 A(9,11,12) 115.546 -DE/DX = 0.0 ! ! A20 A(9,11,13) 124.5341 -DE/DX = 0.0 ! ! A21 A(12,11,13) 119.9135 -DE/DX = 0.0 ! ! A22 A(11,13,14) 121.7772 -DE/DX = 0.0 ! ! A23 A(11,13,15) 121.9626 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.2602 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9818 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3359 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.195 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8409 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -122.8183 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -4.527 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 117.2025 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 57.522 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 175.8133 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -62.4571 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 53.546 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -67.6712 -DE/DX = 0.0 ! ! D13 D(4,6,9,16) 170.6203 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -66.7885 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 171.9944 -DE/DX = 0.0 ! ! D16 D(7,6,9,16) 50.2858 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 175.9029 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.6857 -DE/DX = 0.0 ! ! D19 D(8,6,9,16) -67.0229 -DE/DX = 0.0 ! ! D20 D(6,9,11,12) 58.2088 -DE/DX = 0.0 ! ! D21 D(6,9,11,13) -120.8627 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -62.3781 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 118.5505 -DE/DX = 0.0 ! ! D24 D(16,9,11,12) 179.6715 -DE/DX = 0.0 ! ! D25 D(16,9,11,13) 0.6001 -DE/DX = 0.0 ! ! D26 D(9,11,13,14) 179.4467 -DE/DX = 0.0 ! ! D27 D(9,11,13,15) -0.6507 -DE/DX = 0.0 ! ! D28 D(12,11,13,14) 0.4132 -DE/DX = 0.0 ! ! D29 D(12,11,13,15) -179.6842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671324 0.292540 0.314203 2 1 0 -2.460455 0.438973 1.357548 3 1 0 -3.641883 0.602101 -0.024157 4 6 0 -1.785761 -0.234797 -0.504793 5 1 0 -2.033323 -0.366454 -1.544921 6 6 0 -0.405216 -0.697015 -0.106978 7 1 0 0.331998 -0.171751 -0.708280 8 1 0 -0.215244 -0.460791 0.933392 9 6 0 -0.220852 -2.223656 -0.325752 10 1 0 -0.483927 -2.461700 -1.353405 11 6 0 -1.075621 -3.031490 0.618782 12 1 0 -2.132668 -2.843360 0.563490 13 6 0 -0.608990 -3.906362 1.484503 14 1 0 -1.258216 -4.451596 2.142980 15 1 0 0.441547 -4.116282 1.571203 16 1 0 0.823070 -2.482437 -0.187497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074467 0.000000 3 H 1.073452 1.825237 0.000000 4 C 1.316457 2.092246 2.092032 0.000000 5 H 2.073080 3.042282 2.416255 1.077259 0.000000 6 C 2.508358 2.767547 3.488635 1.509241 2.197199 7 H 3.206397 3.526815 4.105923 2.128447 2.516470 8 H 2.642581 2.455699 3.713286 2.141489 3.075117 9 C 3.570098 3.865090 4.447394 2.537037 2.867163 10 H 3.892488 4.435069 4.596353 2.715513 2.612922 11 C 3.699758 3.808892 4.494669 3.096483 3.563877 12 H 3.191577 3.392888 3.807132 2.840101 3.254279 13 C 4.822199 4.725038 5.639214 4.338488 4.872072 14 H 5.277131 5.097053 5.993179 5.007034 5.557858 15 H 5.541456 5.405333 6.440707 4.933213 5.467762 16 H 4.490322 4.658684 5.429259 3.458115 3.805123 6 7 8 9 10 6 C 0.000000 7 H 1.086716 0.000000 8 H 1.083633 1.754453 0.000000 9 C 1.553217 2.159232 2.166372 0.000000 10 H 2.161918 2.515111 3.050454 1.087172 0.000000 11 C 2.534944 3.452621 2.729052 1.508433 2.136418 12 H 2.835563 3.850905 3.080581 2.197687 2.557049 13 C 3.588070 4.431825 3.511513 2.501835 3.186913 14 H 4.459461 5.382893 4.298537 3.483458 4.096817 15 H 3.901883 4.557123 3.768394 2.760299 3.485323 16 H 2.168617 2.419015 2.534076 1.084368 1.751574 11 12 13 14 15 11 C 0.000000 12 H 1.075081 0.000000 13 C 1.316290 2.073604 0.000000 14 H 2.091225 2.417825 1.073483 0.000000 15 H 2.094201 3.043420 1.074808 1.824434 0.000000 16 H 2.134613 3.070934 2.621820 3.693299 2.430645 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 -2.275769 -0.969787 0.132962 2 1 0 -2.043392 -1.402173 1.088745 3 1 0 -3.007244 -1.486385 -0.458959 4 6 0 -1.696947 0.135413 -0.287227 5 1 0 -1.955364 0.539208 -1.251933 6 6 0 -0.659703 0.916575 0.482006 7 1 0 -1.010223 1.936526 0.615373 8 1 0 -0.515544 0.483243 1.464707 9 6 0 0.702835 0.958205 -0.262467 10 1 0 0.536197 1.326029 -1.271864 11 6 0 1.352377 -0.402121 -0.317069 12 1 0 0.772582 -1.174071 -0.790071 13 6 0 2.537687 -0.683598 0.181358 14 1 0 2.954528 -1.671251 0.125241 15 1 0 3.142841 0.061178 0.665412 16 1 0 1.362748 1.659580 0.235972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0069901 1.9303971 1.6596777 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52245 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52542 Alpha virt. eigenvalues -- 0.59833 0.60601 0.86676 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01304 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11576 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29575 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59665 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01323 2.08160 2.33003 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195640 0.399408 0.395995 0.541981 -0.041058 -0.078900 2 H 0.399408 0.464955 -0.021371 -0.054379 0.002299 -0.001786 3 H 0.395995 -0.021371 0.466345 -0.051578 -0.002096 0.002579 4 C 0.541981 -0.054379 -0.051578 5.288893 0.397756 0.270166 5 H -0.041058 0.002299 -0.002096 0.397756 0.460411 -0.040635 6 C -0.078900 -0.001786 0.002579 0.270166 -0.040635 5.455962 7 H 0.001060 0.000055 -0.000063 -0.048694 -0.000655 0.386854 8 H 0.001850 0.002247 0.000054 -0.048855 0.002209 0.388731 9 C 0.000614 0.000001 -0.000071 -0.091477 0.000039 0.248856 10 H 0.000180 0.000006 0.000000 -0.001454 0.001979 -0.048723 11 C 0.000109 0.000066 0.000002 -0.000175 0.000154 -0.090478 12 H 0.001675 0.000050 0.000035 0.004261 0.000078 -0.001729 13 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000542 14 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 16 H -0.000048 0.000000 0.000001 0.003525 -0.000037 -0.037507 7 8 9 10 11 12 1 C 0.001060 0.001850 0.000614 0.000180 0.000109 0.001675 2 H 0.000055 0.002247 0.000001 0.000006 0.000066 0.000050 3 H -0.000063 0.000054 -0.000071 0.000000 0.000002 0.000035 4 C -0.048694 -0.048855 -0.091477 -0.001454 -0.000175 0.004261 5 H -0.000655 0.002209 0.000039 0.001979 0.000154 0.000078 6 C 0.386854 0.388731 0.248856 -0.048723 -0.090478 -0.001729 7 H 0.503831 -0.021921 -0.044839 -0.000459 0.004086 0.000020 8 H -0.021921 0.489425 -0.041345 0.003158 -0.000314 0.000339 9 C -0.044839 -0.041345 5.462640 0.383746 0.265650 -0.039532 10 H -0.000459 0.003158 0.383746 0.514270 -0.048376 -0.000047 11 C 0.004086 -0.000314 0.265650 -0.048376 5.290730 0.394986 12 H 0.000020 0.000339 -0.039532 -0.000047 0.394986 0.441868 13 C -0.000026 0.000862 -0.080361 0.000663 0.544572 -0.038967 14 H 0.000001 -0.000011 0.002671 -0.000066 -0.051775 -0.001941 15 H -0.000001 0.000046 -0.001840 0.000083 -0.054819 0.002189 16 H -0.002191 -0.000746 0.393970 -0.023284 -0.050603 0.002172 13 14 15 16 1 C 0.000054 0.000000 0.000000 -0.000048 2 H 0.000004 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000001 4 C 0.000198 0.000001 -0.000001 0.003525 5 H 0.000000 0.000000 0.000000 -0.000037 6 C 0.000542 -0.000070 0.000012 -0.037507 7 H -0.000026 0.000001 -0.000001 -0.002191 8 H 0.000862 -0.000011 0.000046 -0.000746 9 C -0.080361 0.002671 -0.001840 0.393970 10 H 0.000663 -0.000066 0.000083 -0.023284 11 C 0.544572 -0.051775 -0.054819 -0.050603 12 H -0.038967 -0.001941 0.002189 0.002172 13 C 5.195722 0.396780 0.399799 0.001973 14 H 0.396780 0.467848 -0.021973 0.000058 15 H 0.399799 -0.021973 0.472548 0.002396 16 H 0.001973 0.000058 0.002396 0.491658 Mulliken atomic charges: 1 1 C -0.418561 2 H 0.208446 3 H 0.210167 4 C -0.210169 5 H 0.219556 6 C -0.453873 7 H 0.222942 8 H 0.224271 9 C -0.458720 10 H 0.218324 11 C -0.203817 12 H 0.234543 13 C -0.421815 14 H 0.208478 15 H 0.201563 16 H 0.218666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000052 2 H 0.000000 3 H 0.000000 4 C 0.009387 5 H 0.000000 6 C -0.006660 7 H 0.000000 8 H 0.000000 9 C -0.021731 10 H 0.000000 11 C 0.030727 12 H 0.000000 13 C -0.011774 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 771.9974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2968 Z= -0.0520 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0499 YY= -37.4377 ZZ= -39.2184 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1479 YY= 1.4643 ZZ= -0.3164 XY= 0.8908 XZ= 2.1004 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7593 YYY= -0.4739 ZZZ= -0.0862 XYY= 0.1299 XXY= -4.9264 XXZ= 1.0523 XZZ= -4.0072 YZZ= 0.8150 YYZ= 0.1316 XYZ= 1.8089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7691 YYYY= -212.9193 ZZZZ= -89.9965 XXXY= 11.2219 XXXZ= 30.2749 YYYX= -2.8029 YYYZ= 1.4238 ZZZX= 2.5778 ZZZY= -2.9694 XXYY= -148.5201 XXZZ= -145.8600 YYZZ= -50.9642 XXYZ= 1.3026 YYXZ= -0.0214 ZZXY= 3.3556 N-N= 2.176669974792D+02 E-N=-9.735508934382D+02 KE= 2.312811997443D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche optimisation reactants||0,1|C,-2.6713242045 ,0.2925395686,0.3142027623|H,-2.4604551242,0.4389733211,1.3575481817|H ,-3.6418829412,0.6021005193,-0.024156759|C,-1.7857612735,-0.2347974551 ,-0.5047929226|H,-2.0333229974,-0.3664542036,-1.5449209697|C,-0.405215 6089,-0.6970151539,-0.1069778263|H,0.3319979957,-0.1717514363,-0.70828 04069|H,-0.2152437122,-0.46079091,0.9333917291|C,-0.220851655,-2.22365 57757,-0.3257524413|H,-0.4839270396,-2.4617003441,-1.3534049205|C,-1.0 756208231,-3.031490137,0.6187817538|H,-2.1326683613,-2.8433602635,0.56 34896803|C,-0.6089901033,-3.9063620489,1.4845033881|H,-1.2582164502,-4 .4515955222,2.1429797898|H,0.4415472067,-4.1162823938,1.5712032956|H,0 .8230698519,-2.4824372248,-0.1874968645||Version=IA32W-G03RevE.01|Stat e=1-A|HF=-231.6926612|RMSD=2.135e-009|RMSF=9.730e-006|Thermal=0.|Dipol e=0.0586692,0.0641855,-0.1018778|PG=C01 [X(C6H10)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 16:21:52 2011.