Entering Link 1 = C:\G03W\l1.exe PID= 2064. 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 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\MostStableGauche\gauche3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.11924 1.63075 -0.00366 H -1.33856 2.03705 0.6049 H -2.02654 2.00714 -1.00098 C -3.4866 2.0402 0.5745 H -3.61865 3.09629 0.46433 H -4.26435 1.52675 0.04878 C -2.00891 0.09482 -0.02232 H -2.09361 -0.45876 0.88942 C -3.54455 1.66865 2.06789 H -2.86685 2.12432 2.75925 C -1.80454 -0.55567 -1.1935 H -1.72788 -1.62284 -1.20646 H -1.71984 -0.00209 -2.10525 C -4.45388 0.76456 2.50642 H -4.49414 0.5064 3.54403 H -5.13158 0.30889 1.81506 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 67.7 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -172.3 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -52.3 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -52.3 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 67.7 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -172.3 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -172.3 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -52.3 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 67.7 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 60.9 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -119.1 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -179.1 estimate D2E/DX2 ! ! D13 D(3,1,7,11) 0.9 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -59.1 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 120.9 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 62.8 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -117.2 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -57.2 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 122.8 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -177.2 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 2.8 estimate D2E/DX2 ! ! D22 D(1,7,11,12) -179.9999 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 0.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 0.0001 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 180.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) -0.0001 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119244 1.630750 -0.003665 2 1 0 -1.338559 2.037051 0.604899 3 1 0 -2.026540 2.007136 -1.000981 4 6 0 -3.486604 2.040197 0.574504 5 1 0 -3.618649 3.096287 0.464331 6 1 0 -4.264347 1.526746 0.048781 7 6 0 -2.008910 0.094821 -0.022321 8 1 0 -2.093609 -0.458756 0.889424 9 6 0 -3.544551 1.668649 2.067888 10 1 0 -2.866853 2.124323 2.759254 11 6 0 -1.804541 -0.555668 -1.193502 12 1 0 -1.727883 -1.622840 -1.206465 13 1 0 -1.719842 -0.002091 -2.105247 14 6 0 -4.453877 0.764558 2.506421 15 1 0 -4.494138 0.506403 3.544031 16 1 0 -5.131576 0.308886 1.815055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.518045 2.422437 1.070000 0.000000 6 H 2.148263 3.021575 2.518045 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.440478 8 H 2.272510 2.622996 3.107853 2.878259 3.891629 9 C 2.514809 2.672538 3.440478 1.540000 2.148263 10 H 2.904523 2.642829 3.854767 2.272510 2.603187 11 C 2.509019 3.189605 2.579595 3.562821 4.401837 12 H 3.490808 4.102123 3.648033 4.436529 5.351328 13 H 2.691159 3.412971 2.313106 3.804399 4.450634 14 C 3.535722 3.865260 4.442728 2.509019 3.210093 15 H 4.414796 4.575922 5.385014 3.490808 4.118074 16 H 3.758885 4.340278 4.522761 2.691159 3.447174 6 7 8 9 10 6 H 0.000000 7 C 2.672538 0.000000 8 H 3.059574 1.070000 0.000000 9 C 2.148263 3.033826 2.831936 0.000000 10 H 3.107531 3.548535 3.281229 1.070000 0.000000 11 C 3.454035 1.355200 2.105120 4.314149 4.892355 12 H 4.234286 2.105120 2.425200 4.985536 5.573635 13 H 3.667653 2.105120 3.052261 4.851390 5.431449 14 C 2.580086 3.580635 3.111598 1.355200 2.105120 15 H 3.648380 4.366306 3.706887 2.105120 2.425200 16 H 2.314086 3.629438 3.267309 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.738291 5.188086 5.415734 0.000000 15 H 5.550328 5.895172 6.314240 1.070000 0.000000 16 H 4.568154 4.944318 5.206285 1.070000 1.853294 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 -0.687408 0.982077 -0.267506 2 1 0 -0.515272 1.346222 -1.258802 3 1 0 -1.367687 1.634444 0.238991 4 6 0 0.646433 0.934558 0.500745 5 1 0 0.998120 1.931381 0.666759 6 1 0 0.498876 0.447052 1.441737 7 6 0 -1.289903 -0.433419 -0.338009 8 1 0 -0.739968 -1.226542 -0.799991 9 6 0 1.686478 0.154002 -0.324263 10 1 0 1.995296 0.520929 -1.280765 11 6 0 -2.516616 -0.674532 0.185067 12 1 0 -2.935232 -1.658026 0.136083 13 1 0 -3.066551 0.118591 0.647049 14 6 0 2.210588 -0.997614 0.161181 15 1 0 2.933216 -1.539949 -0.412040 16 1 0 1.901772 -1.364540 1.117684 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7493633 1.9938626 1.7004741 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 217.5111544820 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) = -231.684273419 A.U. after 12 cycles Convg = 0.3789D-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 -- -11.17892 -11.17325 -11.16583 -11.16557 -11.16179 Alpha occ. eigenvalues -- -11.15678 -1.09526 -1.03732 -0.97078 -0.85801 Alpha occ. eigenvalues -- -0.76818 -0.75262 -0.65096 -0.63569 -0.59492 Alpha occ. eigenvalues -- -0.59221 -0.54814 -0.52712 -0.50897 -0.47417 Alpha occ. eigenvalues -- -0.46589 -0.35939 -0.34597 Alpha virt. eigenvalues -- 0.17684 0.18968 0.29560 0.29884 0.30477 Alpha virt. eigenvalues -- 0.31287 0.32978 0.36111 0.37055 0.37518 Alpha virt. eigenvalues -- 0.38257 0.38909 0.43531 0.49418 0.50693 Alpha virt. eigenvalues -- 0.57759 0.58402 0.87664 0.88406 0.94861 Alpha virt. eigenvalues -- 0.95881 0.97272 1.01548 1.02075 1.03004 Alpha virt. eigenvalues -- 1.08490 1.09642 1.09874 1.10068 1.13775 Alpha virt. eigenvalues -- 1.16819 1.19314 1.30153 1.32465 1.35541 Alpha virt. eigenvalues -- 1.35992 1.38903 1.39381 1.40400 1.44645 Alpha virt. eigenvalues -- 1.45617 1.52072 1.58612 1.64228 1.65538 Alpha virt. eigenvalues -- 1.75347 1.78473 2.00603 2.08068 2.32307 Alpha virt. eigenvalues -- 2.48086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464240 0.384035 0.394588 0.235013 -0.045261 -0.043327 2 H 0.384035 0.507162 -0.021971 -0.048285 -0.000390 0.003303 3 H 0.394588 -0.021971 0.484748 -0.039997 -0.002057 -0.000602 4 C 0.235013 -0.048285 -0.039997 5.457716 0.385832 0.390789 5 H -0.045261 -0.000390 -0.002057 0.385832 0.498573 -0.021235 6 H -0.043327 0.003303 -0.000602 0.390789 -0.021235 0.481206 7 C 0.279837 -0.046743 -0.046179 -0.097149 0.004306 -0.000502 8 H -0.031311 0.000159 0.001673 -0.001308 0.000017 0.000333 9 C -0.097732 -0.002181 0.003868 0.282469 -0.045172 -0.046166 10 H -0.000166 0.001566 -0.000029 -0.031446 -0.000263 0.001685 11 C -0.084976 0.000919 0.001097 0.001161 -0.000040 0.001086 12 H 0.002706 -0.000065 0.000091 -0.000079 0.000001 -0.000013 13 H -0.001872 0.000108 0.002259 0.000033 -0.000002 0.000059 14 C 0.001286 0.000187 -0.000063 -0.085073 0.001244 0.001120 15 H -0.000083 0.000001 0.000001 0.002675 -0.000061 0.000095 16 H 0.000026 0.000006 -0.000001 -0.001950 0.000082 0.002167 7 8 9 10 11 12 1 C 0.279837 -0.031311 -0.097732 -0.000166 -0.084976 0.002706 2 H -0.046743 0.000159 -0.002181 0.001566 0.000919 -0.000065 3 H -0.046179 0.001673 0.003868 -0.000029 0.001097 0.000091 4 C -0.097149 -0.001308 0.282469 -0.031446 0.001161 -0.000079 5 H 0.004306 0.000017 -0.045172 -0.000263 -0.000040 0.000001 6 H -0.000502 0.000333 -0.046166 0.001685 0.001086 -0.000013 7 C 5.303281 0.393400 -0.001988 0.000169 0.533146 -0.051722 8 H 0.393400 0.429188 0.004335 0.000060 -0.037350 -0.001121 9 C -0.001988 0.004335 5.303611 0.396942 0.000219 0.000001 10 H 0.000169 0.000060 0.396942 0.446181 0.000000 0.000000 11 C 0.533146 -0.037350 0.000219 0.000000 5.216764 0.394226 12 H -0.051722 -0.001121 0.000001 0.000000 0.394226 0.466527 13 H -0.053728 0.001891 -0.000003 0.000000 0.399444 -0.019109 14 C -0.000061 0.001992 0.531386 -0.038875 0.000072 0.000000 15 H 0.000005 0.000045 -0.051796 -0.001206 0.000000 0.000000 16 H 0.000135 0.000037 -0.052958 0.001959 0.000008 0.000000 13 14 15 16 1 C -0.001872 0.001286 -0.000083 0.000026 2 H 0.000108 0.000187 0.000001 0.000006 3 H 0.002259 -0.000063 0.000001 -0.000001 4 C 0.000033 -0.085073 0.002675 -0.001950 5 H -0.000002 0.001244 -0.000061 0.000082 6 H 0.000059 0.001120 0.000095 0.002167 7 C -0.053728 -0.000061 0.000005 0.000135 8 H 0.001891 0.001992 0.000045 0.000037 9 C -0.000003 0.531386 -0.051796 -0.052958 10 H 0.000000 -0.038875 -0.001206 0.001959 11 C 0.399444 0.000072 0.000000 0.000008 12 H -0.019109 0.000000 0.000000 0.000000 13 H 0.466502 -0.000001 0.000000 0.000000 14 C -0.000001 5.215462 0.393349 0.399210 15 H 0.000000 0.393349 0.465651 -0.018646 16 H 0.000000 0.399210 -0.018646 0.457983 Mulliken atomic charges: 1 1 C -0.457001 2 H 0.222187 3 H 0.222574 4 C -0.450403 5 H 0.224427 6 H 0.230003 7 C -0.216207 8 H 0.237959 9 C -0.224834 10 H 0.223421 11 C -0.425775 12 H 0.208557 13 H 0.204419 14 C -0.421236 15 H 0.209969 16 H 0.211942 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012241 2 H 0.000000 3 H 0.000000 4 C 0.004027 5 H 0.000000 6 H 0.000000 7 C 0.021751 8 H 0.000000 9 C -0.001413 10 H 0.000000 11 C -0.012800 12 H 0.000000 13 H 0.000000 14 C 0.000675 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 758.1774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1811 Y= 0.3209 Z= -0.0783 Tot= 0.3767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5030 YY= -37.3570 ZZ= -39.1139 XY= -0.8930 XZ= -2.3427 YZ= -0.0728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5117 YY= 1.6343 ZZ= -0.1226 XY= -0.8930 XZ= -2.3427 YZ= -0.0728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2826 YYY= -0.3664 ZZZ= -0.1555 XYY= -0.4844 XXY= -3.8257 XXZ= 0.2978 XZZ= 4.3687 YZZ= 0.9733 YYZ= 0.0175 XYZ= -1.9079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -749.8444 YYYY= -217.3786 ZZZZ= -91.6668 XXXY= -10.8095 XXXZ= -30.9906 YYYX= 3.0429 YYYZ= 2.1013 ZZZX= -3.1646 ZZZY= -3.0446 XXYY= -145.6241 XXZZ= -141.9710 YYZZ= -51.8552 XXYZ= 1.8821 YYXZ= -0.2550 ZZXY= -3.1454 N-N= 2.175111544820D+02 E-N=-9.731357010192D+02 KE= 2.311203573762D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010218955 -0.027152612 0.007569601 2 1 0.008471434 0.006168609 0.004921711 3 1 0.003815403 0.002308998 -0.008797525 4 6 0.014645764 -0.003174372 0.027404508 5 1 -0.002678392 0.011406070 -0.001665391 6 1 -0.006978440 -0.002586949 -0.004040011 7 6 0.013088526 -0.004485566 -0.055186773 8 1 -0.001057822 0.003370828 0.003371768 9 6 -0.047147759 -0.033114722 -0.005740337 10 1 0.003878026 0.003628256 -0.001400392 11 6 -0.008677979 0.020139233 0.049314323 12 1 0.000493370 -0.002070365 -0.005262135 13 1 0.001019686 -0.003290652 -0.004287372 14 6 0.038422625 0.035939068 -0.009803598 15 1 -0.003896327 -0.004131360 0.001181003 16 1 -0.003179159 -0.002954464 0.002420622 ------------------------------------------------------------------- Cartesian Forces: Max 0.055186773 RMS 0.017594247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042539212 RMS 0.009136875 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=-1.49462502D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05670201 RMS(Int)= 0.00123558 Iteration 2 RMS(Cart)= 0.00202873 RMS(Int)= 0.00014344 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00014343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01132 0.00000 0.02924 0.02924 2.05125 R2 2.02201 0.00934 0.00000 0.02413 0.02413 2.04613 R3 2.91018 0.01063 0.00000 0.03540 0.03540 2.94558 R4 2.91018 -0.01313 0.00000 -0.04376 -0.04376 2.86642 R5 2.02201 0.01176 0.00000 0.03037 0.03037 2.05237 R6 2.02201 0.00830 0.00000 0.02143 0.02143 2.04344 R7 2.91018 -0.01234 0.00000 -0.04111 -0.04111 2.86907 R8 2.02201 0.00121 0.00000 0.00313 0.00313 2.02514 R9 2.56096 -0.04254 0.00000 -0.07675 -0.07675 2.48420 R10 2.02201 0.00310 0.00000 0.00800 0.00800 2.03000 R11 2.56096 -0.04229 0.00000 -0.07630 -0.07630 2.48466 R12 2.02201 0.00216 0.00000 0.00559 0.00559 2.02760 R13 2.02201 0.00203 0.00000 0.00525 0.00525 2.02725 R14 2.02201 0.00229 0.00000 0.00591 0.00591 2.02792 R15 2.02201 0.00171 0.00000 0.00441 0.00441 2.02642 A1 1.91063 -0.00011 0.00000 -0.02208 -0.02222 1.88842 A2 1.91063 -0.00299 0.00000 -0.00874 -0.00905 1.90158 A3 1.91063 -0.00131 0.00000 0.00332 0.00303 1.91367 A4 1.91063 -0.00014 0.00000 0.00752 0.00770 1.91834 A5 1.91063 -0.00465 0.00000 -0.02575 -0.02610 1.88454 A6 1.91063 0.00921 0.00000 0.04572 0.04550 1.95613 A7 1.91063 -0.00235 0.00000 -0.00742 -0.00742 1.90321 A8 1.91063 -0.00190 0.00000 -0.00170 -0.00187 1.90876 A9 1.91063 0.01003 0.00000 0.04850 0.04834 1.95897 A10 1.91063 0.00041 0.00000 -0.01747 -0.01767 1.89296 A11 1.91063 -0.00315 0.00000 -0.01277 -0.01292 1.89771 A12 1.91063 -0.00304 0.00000 -0.00914 -0.00951 1.90113 A13 2.09440 -0.01173 0.00000 -0.05688 -0.05694 2.03746 A14 2.09440 0.01392 0.00000 0.05924 0.05918 2.15358 A15 2.09440 -0.00219 0.00000 -0.00236 -0.00243 2.09196 A16 2.09440 -0.01256 0.00000 -0.06013 -0.06015 2.03425 A17 2.09440 0.01594 0.00000 0.06785 0.06784 2.16223 A18 2.09440 -0.00339 0.00000 -0.00772 -0.00773 2.08666 A19 2.09440 0.00361 0.00000 0.02066 0.02066 2.11506 A20 2.09440 0.00336 0.00000 0.01918 0.01918 2.11357 A21 2.09440 -0.00697 0.00000 -0.03984 -0.03985 2.05455 A22 2.09440 0.00403 0.00000 0.02306 0.02306 2.11745 A23 2.09440 0.00269 0.00000 0.01539 0.01539 2.10978 A24 2.09440 -0.00673 0.00000 -0.03845 -0.03845 2.05595 D1 1.18159 -0.00036 0.00000 -0.00143 -0.00144 1.18015 D2 -3.00720 -0.00246 0.00000 -0.02842 -0.02851 -3.03572 D3 -0.91281 -0.00120 0.00000 -0.01095 -0.01093 -0.92373 D4 -0.91281 0.00170 0.00000 0.02636 0.02652 -0.88629 D5 1.18159 -0.00040 0.00000 -0.00063 -0.00056 1.18103 D6 -3.00720 0.00085 0.00000 0.01684 0.01703 -2.99018 D7 -3.00720 0.00184 0.00000 0.02529 0.02519 -2.98201 D8 -0.91281 -0.00026 0.00000 -0.00170 -0.00189 -0.91469 D9 1.18159 0.00100 0.00000 0.01577 0.01570 1.19729 D10 1.06291 0.00183 0.00000 0.02462 0.02454 1.08744 D11 -2.07869 0.00126 0.00000 0.00334 0.00351 -2.07517 D12 -3.12588 -0.00195 0.00000 -0.01617 -0.01605 3.14125 D13 0.01571 -0.00253 0.00000 -0.03745 -0.03708 -0.02137 D14 -1.03149 0.00067 0.00000 0.00528 0.00486 -1.02663 D15 2.11010 0.00009 0.00000 -0.01600 -0.01616 2.09394 D16 1.09607 -0.00035 0.00000 -0.00821 -0.00818 1.08789 D17 -2.04553 -0.00008 0.00000 0.00175 0.00167 -2.04386 D18 -0.99833 -0.00168 0.00000 -0.02100 -0.02084 -1.01917 D19 2.14326 -0.00141 0.00000 -0.01104 -0.01100 2.13227 D20 -3.09272 0.00161 0.00000 0.01382 0.01380 -3.07892 D21 0.04887 0.00188 0.00000 0.02377 0.02364 0.07251 D22 -3.14159 0.00060 0.00000 0.01821 0.01839 -3.12320 D23 0.00000 0.00047 0.00000 0.01495 0.01513 0.01513 D24 0.00000 0.00003 0.00000 -0.00307 -0.00326 -0.00326 D25 3.14159 -0.00011 0.00000 -0.00633 -0.00652 3.13507 D26 3.14159 -0.00040 0.00000 -0.01127 -0.01135 3.13024 D27 0.00000 -0.00039 0.00000 -0.01111 -0.01119 -0.01119 D28 0.00000 -0.00013 0.00000 -0.00131 -0.00123 -0.00123 D29 3.14159 -0.00012 0.00000 -0.00115 -0.00107 3.14052 Item Value Threshold Converged? Maximum Force 0.042539 0.000450 NO RMS Force 0.009137 0.000300 NO Maximum Displacement 0.170924 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-7.871249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112955 1.597743 -0.001490 2 1 0 -1.318696 2.006586 0.615154 3 1 0 -2.009418 2.004322 -0.999667 4 6 0 -3.488192 2.015339 0.601829 5 1 0 -3.610448 3.089253 0.495481 6 1 0 -4.282740 1.524649 0.056656 7 6 0 -1.963992 0.090946 -0.091992 8 1 0 -2.043028 -0.457328 0.825395 9 6 0 -3.604045 1.654679 2.072060 10 1 0 -2.906219 2.126495 2.738694 11 6 0 -1.770792 -0.550313 -1.223183 12 1 0 -1.686797 -1.619684 -1.248256 13 1 0 -1.694670 -0.021891 -2.153680 14 6 0 -4.487336 0.806936 2.551527 15 1 0 -4.526005 0.574100 3.598376 16 1 0 -5.194389 0.324619 1.905504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085472 0.000000 3 H 1.082767 1.756345 0.000000 4 C 1.558735 2.169554 2.179836 0.000000 5 H 2.171190 2.537443 2.444554 1.086070 0.000000 6 H 2.171794 3.054462 2.552234 1.081340 1.758559 7 C 1.516845 2.141528 2.118241 2.551051 3.470705 8 H 2.216291 2.576768 3.064588 2.872727 3.891515 9 C 2.554642 2.732990 3.478590 1.518248 2.131582 10 H 2.901285 2.654059 3.846365 2.217486 2.540639 11 C 2.494746 3.181448 2.575473 3.586461 4.425447 12 H 3.476762 4.093608 3.646820 4.458837 5.377280 13 H 2.725820 3.452900 2.352945 3.867797 4.513034 14 C 3.575046 3.902432 4.492748 2.501969 3.194562 15 H 4.453054 4.608521 5.433300 3.483321 4.097828 16 H 3.840925 4.417581 4.626604 2.732986 3.484284 6 7 8 9 10 6 H 0.000000 7 C 2.730237 0.000000 8 H 3.087961 1.071657 0.000000 9 C 2.130583 3.133394 2.907150 0.000000 10 H 3.074143 3.611653 3.328957 1.074231 0.000000 11 C 3.500477 1.314585 2.068679 4.368230 4.914364 12 H 4.281185 2.083275 2.403747 5.042002 5.605053 13 H 3.738378 2.082264 3.030816 4.930869 5.478936 14 C 2.604102 3.723989 3.248467 1.314823 2.067897 15 H 3.675119 4.518425 3.862440 2.085019 2.402643 16 H 2.385249 3.805268 3.421865 2.079903 3.029305 11 12 13 14 15 11 C 0.000000 12 H 1.072957 0.000000 13 H 1.072776 1.836518 0.000000 14 C 4.844602 5.307527 5.533977 0.000000 15 H 5.665946 6.030226 6.438774 1.073127 0.000000 16 H 4.719662 5.101933 5.370761 1.072334 1.837061 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 -0.705799 0.951660 -0.265361 2 1 0 -0.543578 1.325246 -1.271526 3 1 0 -1.382552 1.628050 0.241478 4 6 0 0.660076 0.906676 0.484316 5 1 0 1.010751 1.922215 0.643234 6 1 0 0.524509 0.436442 1.448576 7 6 0 -1.366885 -0.412100 -0.328162 8 1 0 -0.812928 -1.194869 -0.806549 9 6 0 1.716944 0.141855 -0.292315 10 1 0 1.992155 0.541890 -1.250544 11 6 0 -2.548693 -0.667661 0.187736 12 1 0 -2.976068 -1.650545 0.137476 13 1 0 -3.117669 0.099436 0.676283 14 6 0 2.286668 -0.962466 0.137394 15 1 0 3.022835 -1.475794 -0.450955 16 1 0 2.028678 -1.379856 1.090875 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0805608 1.9075021 1.6492809 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 217.3178299619 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) = -231.692068415 A.U. after 11 cycles Convg = 0.6925D-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 -0.002141209 -0.005883844 0.001934202 2 1 0.000310237 0.001128977 0.000109837 3 1 -0.000533280 0.003456357 0.000341138 4 6 0.003140824 -0.001288438 0.005639369 5 1 0.000513083 0.000035744 -0.001414089 6 1 -0.000531837 0.000629298 -0.002590780 7 6 -0.001804583 0.005866818 0.000378641 8 1 -0.000392594 0.000150639 0.002878499 9 6 0.001272742 -0.000328743 -0.006102718 10 1 0.001986453 0.001723697 -0.000244485 11 6 -0.000403060 -0.001056859 0.001720127 12 1 0.000701074 -0.000105306 -0.002351693 13 1 0.000416850 -0.001797607 -0.002462290 14 6 0.001409642 0.000692722 0.001070617 15 1 -0.002028100 -0.001098219 -0.000259417 16 1 -0.001916243 -0.002125237 0.001353042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006102718 RMS 0.002239078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004851431 RMS 0.001841977 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= 9.90D-01 RLast= 2.31D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00237 0.01248 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.04026 Eigenvalues --- 0.04045 0.05285 0.05320 0.09127 0.09229 Eigenvalues --- 0.12703 0.12769 0.14613 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.20695 0.21996 Eigenvalues --- 0.22000 0.23004 0.27744 0.28519 0.29336 Eigenvalues --- 0.36696 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37540 Eigenvalues --- 0.53930 0.606561000.000001000.000001000.00000 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=-1.24637409D-03. Quartic linear search produced a step of 0.02574. Iteration 1 RMS(Cart)= 0.03452545 RMS(Int)= 0.00047969 Iteration 2 RMS(Cart)= 0.00059648 RMS(Int)= 0.00005056 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00005056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05125 0.00071 0.00075 0.00356 0.00432 2.05556 R2 2.04613 0.00093 0.00062 0.00388 0.00450 2.05063 R3 2.94558 -0.00485 0.00091 -0.01545 -0.01454 2.93104 R4 2.86642 -0.00319 -0.00113 -0.01380 -0.01492 2.85150 R5 2.05237 0.00012 0.00078 0.00198 0.00276 2.05514 R6 2.04344 0.00141 0.00055 0.00505 0.00560 2.04904 R7 2.86907 -0.00384 -0.00106 -0.01596 -0.01702 2.85206 R8 2.02514 0.00242 0.00008 0.00680 0.00688 2.03202 R9 2.48420 0.00421 -0.00198 0.00373 0.00176 2.48596 R10 2.03000 0.00190 0.00021 0.00564 0.00585 2.03585 R11 2.48466 0.00412 -0.00196 0.00359 0.00163 2.48628 R12 2.02760 0.00021 0.00014 0.00090 0.00104 2.02863 R13 2.02725 0.00128 0.00014 0.00380 0.00394 2.03119 R14 2.02792 0.00006 0.00015 0.00048 0.00064 2.02855 R15 2.02642 0.00140 0.00011 0.00410 0.00421 2.03063 A1 1.88842 -0.00078 -0.00057 -0.00940 -0.01019 1.87823 A2 1.90158 0.00054 -0.00023 -0.00740 -0.00769 1.89389 A3 1.91367 0.00075 0.00008 0.00236 0.00235 1.91602 A4 1.91834 -0.00120 0.00020 -0.01050 -0.01033 1.90800 A5 1.88454 0.00340 -0.00067 0.03332 0.03263 1.91717 A6 1.95613 -0.00266 0.00117 -0.00829 -0.00711 1.94902 A7 1.90321 -0.00026 -0.00019 -0.01131 -0.01151 1.89170 A8 1.90876 -0.00006 -0.00005 -0.00356 -0.00361 1.90515 A9 1.95897 -0.00277 0.00124 -0.00905 -0.00779 1.95118 A10 1.89296 -0.00074 -0.00045 -0.00786 -0.00850 1.88446 A11 1.89771 0.00166 -0.00033 0.01027 0.00984 1.90755 A12 1.90113 0.00222 -0.00024 0.02151 0.02123 1.92235 A13 2.03746 -0.00331 -0.00147 -0.02111 -0.02260 2.01486 A14 2.15358 0.00336 0.00152 0.01876 0.02026 2.17383 A15 2.09196 -0.00004 -0.00006 0.00258 0.00250 2.09446 A16 2.03425 -0.00345 -0.00155 -0.02235 -0.02391 2.01033 A17 2.16223 0.00317 0.00175 0.01834 0.02007 2.18230 A18 2.08666 0.00028 -0.00020 0.00410 0.00389 2.09055 A19 2.11506 0.00138 0.00053 0.00983 0.01034 2.12540 A20 2.11357 0.00215 0.00049 0.01467 0.01515 2.12872 A21 2.05455 -0.00352 -0.00103 -0.02446 -0.02551 2.02904 A22 2.11745 0.00117 0.00059 0.00861 0.00920 2.12665 A23 2.10978 0.00229 0.00040 0.01534 0.01572 2.12550 A24 2.05595 -0.00345 -0.00099 -0.02395 -0.02495 2.03100 D1 1.18015 0.00001 -0.00004 -0.02643 -0.02645 1.15370 D2 -3.03572 -0.00108 -0.00073 -0.04465 -0.04534 -3.08106 D3 -0.92373 -0.00012 -0.00028 -0.02585 -0.02613 -0.94987 D4 -0.88629 0.00134 0.00068 -0.00445 -0.00381 -0.89010 D5 1.18103 0.00025 -0.00001 -0.02266 -0.02270 1.15833 D6 -2.99018 0.00120 0.00044 -0.00386 -0.00349 -2.99366 D7 -2.98201 -0.00041 0.00065 -0.03393 -0.03327 -3.01528 D8 -0.91469 -0.00150 -0.00005 -0.05215 -0.05216 -0.96685 D9 1.19729 -0.00054 0.00040 -0.03335 -0.03295 1.16434 D10 1.08744 -0.00075 0.00063 -0.01175 -0.01113 1.07631 D11 -2.07517 -0.00057 0.00009 0.00092 0.00093 -2.07424 D12 3.14125 0.00068 -0.00041 -0.00259 -0.00294 3.13831 D13 -0.02137 0.00086 -0.00095 0.01007 0.00913 -0.01224 D14 -1.02663 -0.00019 0.00013 0.00148 0.00164 -1.02499 D15 2.09394 -0.00001 -0.00042 0.01414 0.01370 2.10764 D16 1.08789 -0.00008 -0.00021 0.01395 0.01369 1.10158 D17 -2.04386 -0.00024 0.00004 0.00239 0.00245 -2.04141 D18 -1.01917 0.00089 -0.00054 0.02695 0.02646 -0.99272 D19 2.13227 0.00073 -0.00028 0.01539 0.01521 2.14748 D20 -3.07892 -0.00042 0.00036 0.01835 0.01861 -3.06031 D21 0.07251 -0.00058 0.00061 0.00679 0.00737 0.07988 D22 -3.12320 -0.00042 0.00047 -0.01865 -0.01822 -3.14142 D23 0.01513 -0.00010 0.00039 -0.00720 -0.00685 0.00828 D24 -0.00326 -0.00026 -0.00008 -0.00587 -0.00591 -0.00917 D25 3.13507 0.00005 -0.00017 0.00558 0.00545 3.14052 D26 3.13024 0.00046 -0.00029 0.01972 0.01947 -3.13347 D27 -0.01119 0.00022 -0.00029 0.01111 0.01087 -0.00033 D28 -0.00123 0.00031 -0.00003 0.00797 0.00789 0.00666 D29 3.14052 0.00007 -0.00003 -0.00064 -0.00071 3.13981 Item Value Threshold Converged? Maximum Force 0.004851 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.096072 0.001800 NO RMS Displacement 0.034623 0.001200 NO Predicted change in Energy=-6.416868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119687 1.611272 -0.007410 2 1 0 -1.325634 2.022165 0.612154 3 1 0 -2.020544 2.043639 -0.997752 4 6 0 -3.484363 2.028392 0.600369 5 1 0 -3.582368 3.108107 0.514722 6 1 0 -4.283635 1.573312 0.026104 7 6 0 -1.980531 0.110875 -0.087217 8 1 0 -2.061421 -0.411041 0.849443 9 6 0 -3.596124 1.631095 2.052086 10 1 0 -2.886531 2.101719 2.712103 11 6 0 -1.783525 -0.561987 -1.200332 12 1 0 -1.690949 -1.631482 -1.205558 13 1 0 -1.698912 -0.072730 -2.153637 14 6 0 -4.474613 0.780019 2.536805 15 1 0 -4.513150 0.539583 3.582286 16 1 0 -5.197735 0.293512 1.908244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087756 0.000000 3 H 1.085149 1.753613 0.000000 4 C 1.551039 2.158770 2.167253 0.000000 5 H 2.156983 2.506314 2.420736 1.087532 0.000000 6 H 2.164540 3.048720 2.528056 1.084304 1.756735 7 C 1.508948 2.137999 2.136879 2.532026 3.451321 8 H 2.197121 2.553073 3.072337 2.835072 3.848340 9 C 2.534123 2.716885 3.457478 1.509243 2.131957 10 H 2.867811 2.617731 3.810031 2.195951 2.515053 11 C 2.501824 3.189453 2.624215 3.584053 4.432475 12 H 3.483508 4.097154 3.695718 4.457845 5.385215 13 H 2.760291 3.489631 2.432804 3.897063 4.559087 14 C 3.565065 3.894006 4.484672 2.507751 3.210128 15 H 4.445571 4.602173 5.426971 3.488092 4.107752 16 H 3.857537 4.434101 4.647827 2.766946 3.531750 6 7 8 9 10 6 H 0.000000 7 C 2.730541 0.000000 8 H 3.090919 1.075301 0.000000 9 C 2.140236 3.081854 2.823470 0.000000 10 H 3.073386 3.552533 3.234852 1.077326 0.000000 11 C 3.509159 1.315515 2.074028 4.321267 4.859949 12 H 4.302293 2.090539 2.418627 4.988622 5.542046 13 H 3.760521 2.093588 3.043741 4.918388 5.460228 14 C 2.639963 3.681534 3.176367 1.315685 2.073554 15 H 3.710485 4.479197 3.792505 2.091375 2.417308 16 H 2.452736 3.790200 3.384364 2.091644 3.042608 11 12 13 14 15 11 C 0.000000 12 H 1.073507 0.000000 13 H 1.074859 1.824452 0.000000 14 C 4.796783 5.250657 5.516515 0.000000 15 H 5.615848 5.966724 6.418386 1.073464 0.000000 16 H 4.695950 5.069409 5.373525 1.074561 1.825273 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 -0.702575 0.964532 -0.259675 2 1 0 -0.537858 1.338283 -1.267838 3 1 0 -1.363538 1.661608 0.245064 4 6 0 0.660597 0.923302 0.479098 5 1 0 1.013545 1.944232 0.605018 6 1 0 0.518284 0.494545 1.464810 7 6 0 -1.345477 -0.399300 -0.319367 8 1 0 -0.765538 -1.162462 -0.806733 9 6 0 1.690291 0.130788 -0.288669 10 1 0 1.952936 0.533150 -1.252906 11 6 0 -2.525949 -0.690296 0.183016 12 1 0 -2.941343 -1.677853 0.115222 13 1 0 -3.131575 0.047387 0.677347 14 6 0 2.262105 -0.975624 0.135489 15 1 0 2.995603 -1.495105 -0.451405 16 1 0 2.025527 -1.404191 1.092068 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9476273 1.9469426 1.6686793 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 217.8621259315 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) = -231.692633201 A.U. after 10 cycles Convg = 0.7043D-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 0.000480594 -0.000152256 -0.000417767 2 1 0.000011737 -0.000381343 -0.000473461 3 1 0.000133914 -0.000314821 0.000505991 4 6 -0.000985603 -0.000268407 -0.000374228 5 1 -0.000335455 -0.000652405 0.000473856 6 1 0.000268815 0.000433810 0.000084781 7 6 0.000812286 0.000961485 0.000974859 8 1 -0.000155503 -0.000084570 -0.000355054 9 6 0.000294318 0.001942435 -0.000224258 10 1 -0.000042074 -0.000250642 0.000202329 11 6 0.000534466 -0.000529417 -0.000779810 12 1 -0.000361670 -0.000030474 -0.000074075 13 1 -0.000096063 -0.000028703 0.000016774 14 6 -0.000846939 -0.000373769 0.000459650 15 1 0.000265747 -0.000332756 -0.000065790 16 1 0.000021430 0.000061834 0.000046203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942435 RMS 0.000513866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001583120 RMS 0.000377711 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 8.80D-01 RLast= 1.37D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00246 0.01264 0.01288 Eigenvalues --- 0.02681 0.02681 0.02682 0.02746 0.03949 Eigenvalues --- 0.04106 0.05236 0.05363 0.09024 0.09476 Eigenvalues --- 0.12368 0.12769 0.14505 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16061 0.20613 0.21976 Eigenvalues --- 0.22001 0.23313 0.27621 0.28520 0.30622 Eigenvalues --- 0.37026 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.37528 Eigenvalues --- 0.53930 0.603701000.000001000.000001000.00000 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=-7.15952071D-05. Quartic linear search produced a step of -0.09440. Iteration 1 RMS(Cart)= 0.01916349 RMS(Int)= 0.00010083 Iteration 2 RMS(Cart)= 0.00018078 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05556 -0.00041 -0.00041 -0.00049 -0.00090 2.05466 R2 2.05063 -0.00057 -0.00042 -0.00085 -0.00127 2.04936 R3 2.93104 0.00158 0.00137 0.00255 0.00393 2.93497 R4 2.85150 -0.00021 0.00141 -0.00271 -0.00131 2.85019 R5 2.05514 -0.00065 -0.00026 -0.00135 -0.00161 2.05353 R6 2.04904 -0.00043 -0.00053 -0.00030 -0.00082 2.04821 R7 2.85206 0.00015 0.00161 -0.00192 -0.00032 2.85174 R8 2.03202 -0.00026 -0.00065 0.00043 -0.00022 2.03180 R9 2.48596 0.00102 -0.00017 0.00246 0.00230 2.48826 R10 2.03585 -0.00001 -0.00055 0.00083 0.00028 2.03613 R11 2.48628 0.00095 -0.00015 0.00233 0.00217 2.48846 R12 2.02863 0.00000 -0.00010 0.00013 0.00003 2.02866 R13 2.03119 -0.00004 -0.00037 0.00049 0.00012 2.03131 R14 2.02855 0.00000 -0.00006 0.00006 0.00000 2.02856 R15 2.03063 -0.00007 -0.00040 0.00046 0.00006 2.03069 A1 1.87823 0.00000 0.00096 -0.00349 -0.00251 1.87572 A2 1.89389 0.00012 0.00073 0.00202 0.00275 1.89664 A3 1.91602 -0.00042 -0.00022 -0.00128 -0.00151 1.91451 A4 1.90800 -0.00014 0.00098 -0.00196 -0.00098 1.90702 A5 1.91717 -0.00042 -0.00308 0.00184 -0.00124 1.91593 A6 1.94902 0.00083 0.00067 0.00263 0.00330 1.95232 A7 1.89170 0.00023 0.00109 -0.00070 0.00039 1.89209 A8 1.90515 -0.00019 0.00034 0.00103 0.00136 1.90651 A9 1.95118 0.00063 0.00074 0.00170 0.00243 1.95361 A10 1.88446 -0.00005 0.00080 -0.00355 -0.00272 1.88174 A11 1.90755 -0.00073 -0.00093 -0.00528 -0.00620 1.90136 A12 1.92235 0.00010 -0.00200 0.00648 0.00447 1.92682 A13 2.01486 0.00026 0.00213 -0.00182 0.00028 2.01513 A14 2.17383 -0.00007 -0.00191 0.00250 0.00056 2.17439 A15 2.09446 -0.00019 -0.00024 -0.00078 -0.00105 2.09341 A16 2.01033 0.00033 0.00226 -0.00156 0.00068 2.01101 A17 2.18230 -0.00004 -0.00189 0.00253 0.00061 2.18292 A18 2.09055 -0.00028 -0.00037 -0.00096 -0.00136 2.08919 A19 2.12540 0.00004 -0.00098 0.00171 0.00072 2.12611 A20 2.12872 -0.00001 -0.00143 0.00221 0.00076 2.12948 A21 2.02904 -0.00002 0.00241 -0.00385 -0.00146 2.02758 A22 2.12665 0.00002 -0.00087 0.00144 0.00056 2.12721 A23 2.12550 -0.00001 -0.00148 0.00232 0.00082 2.12632 A24 2.03100 -0.00001 0.00236 -0.00369 -0.00135 2.02965 D1 1.15370 -0.00007 0.00250 0.01640 0.01889 1.17259 D2 -3.08106 -0.00011 0.00428 0.01234 0.01661 -3.06445 D3 -0.94987 0.00029 0.00247 0.02236 0.02483 -0.92504 D4 -0.89010 -0.00007 0.00036 0.02051 0.02088 -0.86922 D5 1.15833 -0.00010 0.00214 0.01645 0.01860 1.17693 D6 -2.99366 0.00030 0.00033 0.02648 0.02682 -2.96685 D7 -3.01528 0.00001 0.00314 0.01780 0.02094 -2.99433 D8 -0.96685 -0.00003 0.00492 0.01374 0.01866 -0.94819 D9 1.16434 0.00037 0.00311 0.02377 0.02688 1.19123 D10 1.07631 0.00043 0.00105 0.01484 0.01590 1.09221 D11 -2.07424 0.00021 -0.00009 0.00073 0.00064 -2.07360 D12 3.13831 -0.00007 0.00028 0.01092 0.01119 -3.13368 D13 -0.01224 -0.00030 -0.00086 -0.00320 -0.00406 -0.01630 D14 -1.02499 0.00002 -0.00015 0.01145 0.01130 -1.01369 D15 2.10764 -0.00021 -0.00129 -0.00266 -0.00396 2.10368 D16 1.10158 -0.00016 -0.00129 -0.02214 -0.02344 1.07814 D17 -2.04141 0.00005 -0.00023 -0.00917 -0.00941 -2.05082 D18 -0.99272 -0.00036 -0.00250 -0.01884 -0.02135 -1.01407 D19 2.14748 -0.00015 -0.00144 -0.00588 -0.00732 2.14016 D20 -3.06031 0.00009 -0.00176 -0.01518 -0.01692 -3.07724 D21 0.07988 0.00029 -0.00070 -0.00221 -0.00290 0.07699 D22 -3.14142 0.00044 0.00172 0.01613 0.01785 -3.12357 D23 0.00828 0.00004 0.00065 0.00447 0.00512 0.01339 D24 -0.00917 0.00020 0.00056 0.00141 0.00196 -0.00721 D25 3.14052 -0.00020 -0.00051 -0.01026 -0.01077 3.12975 D26 -3.13347 -0.00048 -0.00184 -0.01704 -0.01888 3.13083 D27 -0.00033 -0.00014 -0.00103 -0.00708 -0.00810 -0.00843 D28 0.00666 -0.00026 -0.00075 -0.00353 -0.00427 0.00239 D29 3.13981 0.00007 0.00007 0.00644 0.00651 -3.13687 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.050379 0.001800 NO RMS Displacement 0.019166 0.001200 NO Predicted change in Energy=-4.263054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117817 1.603754 -0.001602 2 1 0 -1.327468 2.009287 0.625348 3 1 0 -2.010840 2.044950 -0.986482 4 6 0 -3.489574 2.016454 0.598510 5 1 0 -3.596085 3.093622 0.502409 6 1 0 -4.284077 1.552251 0.025755 7 6 0 -1.973818 0.105316 -0.095340 8 1 0 -2.072344 -0.427454 0.833351 9 6 0 -3.603212 1.641092 2.055734 10 1 0 -2.886256 2.111341 2.708258 11 6 0 -1.769054 -0.557264 -1.214642 12 1 0 -1.689299 -1.627675 -1.232217 13 1 0 -1.676367 -0.059301 -2.162746 14 6 0 -4.482453 0.796372 2.553163 15 1 0 -4.511284 0.558788 3.599610 16 1 0 -5.209774 0.304920 1.933299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087278 0.000000 3 H 1.084476 1.751076 0.000000 4 C 1.553117 2.162285 2.167872 0.000000 5 H 2.158474 2.517443 2.414438 1.086679 0.000000 6 H 2.167045 3.051218 2.536727 1.083867 1.753955 7 C 1.508257 2.135946 2.134874 2.536019 3.452395 8 H 2.196593 2.556524 3.070563 2.834850 3.850881 9 C 2.537799 2.713039 3.457431 1.509076 2.126668 10 H 2.862077 2.603603 3.797613 2.196368 2.516844 11 C 2.502619 3.188691 2.623363 3.587720 4.428914 12 H 3.484276 4.099874 3.694854 4.457828 5.379164 13 H 2.762458 3.489162 2.433791 3.901411 4.552943 14 C 3.573541 3.891216 4.494097 2.508999 3.204465 15 H 4.448524 4.592044 5.430759 3.489309 4.105561 16 H 3.871822 4.437105 4.667548 2.769494 3.525379 6 7 8 9 10 6 H 0.000000 7 C 2.728659 0.000000 8 H 3.076232 1.075182 0.000000 9 C 2.142962 3.104940 2.848975 0.000000 10 H 3.076086 3.566068 3.259327 1.077472 0.000000 11 C 3.509128 1.316730 2.074394 4.346523 4.874293 12 H 4.292703 2.092056 2.419468 5.015827 5.562400 13 H 3.766535 2.095172 3.044491 4.939599 5.468290 14 C 2.645467 3.712866 3.203768 1.316834 2.073895 15 H 3.716320 4.505222 3.817498 2.092733 2.417776 16 H 2.459974 3.824477 3.404368 2.093177 3.043427 11 12 13 14 15 11 C 0.000000 12 H 1.073522 0.000000 13 H 1.074923 1.823691 0.000000 14 C 4.836447 5.292147 5.553926 0.000000 15 H 5.651763 6.007560 6.451630 1.073466 0.000000 16 H 4.742514 5.113625 5.421734 1.074594 1.824536 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 -0.702563 0.955182 -0.264009 2 1 0 -0.532652 1.321130 -1.273656 3 1 0 -1.360946 1.660308 0.231387 4 6 0 0.657635 0.911318 0.484395 5 1 0 1.006050 1.931240 0.623099 6 1 0 0.511434 0.474515 1.465515 7 6 0 -1.357353 -0.402417 -0.318920 8 1 0 -0.777053 -1.176817 -0.787506 9 6 0 1.699999 0.138083 -0.285603 10 1 0 1.952049 0.543625 -1.251498 11 6 0 -2.543003 -0.681118 0.181418 12 1 0 -2.960391 -1.668920 0.131568 13 1 0 -3.146449 0.064647 0.666337 14 6 0 2.284812 -0.965595 0.131458 15 1 0 3.014589 -1.480407 -0.464130 16 1 0 2.056197 -1.402047 1.086443 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0379845 1.9212712 1.6551602 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 217.5635460758 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) = -231.692648467 A.U. after 10 cycles Convg = 0.5948D-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 0.000542813 0.000265368 -0.000220637 2 1 -0.000124012 0.000067038 0.000032630 3 1 -0.000002870 -0.000141124 -0.000000897 4 6 -0.000385485 0.000467044 -0.000001262 5 1 0.000056137 0.000100269 -0.000170358 6 1 0.000138329 -0.000064632 0.000211775 7 6 -0.000788632 -0.000375801 -0.000338086 8 1 0.000277478 -0.000112669 -0.000047630 9 6 0.000230768 -0.001058047 0.000085494 10 1 -0.000298641 0.000047315 0.000032262 11 6 -0.000392468 0.000211339 0.000242620 12 1 0.000236617 0.000037783 0.000201356 13 1 0.000139353 0.000138862 0.000177631 14 6 0.000389708 -0.000094502 -0.000202376 15 1 -0.000082810 0.000321475 0.000068434 16 1 0.000063715 0.000190282 -0.000070956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001058047 RMS 0.000287278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000726205 RMS 0.000200934 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 3.58D-01 RLast= 8.56D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00266 0.01264 0.01503 Eigenvalues --- 0.02670 0.02681 0.02681 0.03134 0.04038 Eigenvalues --- 0.04435 0.05308 0.05354 0.09058 0.09523 Eigenvalues --- 0.12645 0.12780 0.14776 0.15963 0.16000 Eigenvalues --- 0.16000 0.16003 0.16014 0.20492 0.21980 Eigenvalues --- 0.22015 0.24213 0.27425 0.28517 0.30635 Eigenvalues --- 0.36910 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37342 0.37445 Eigenvalues --- 0.53939 0.616561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.22340862D-06. Quartic linear search produced a step of -0.38980. Iteration 1 RMS(Cart)= 0.00617110 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05466 -0.00005 0.00035 -0.00056 -0.00021 2.05445 R2 2.04936 -0.00006 0.00050 -0.00074 -0.00024 2.04912 R3 2.93497 -0.00014 -0.00153 0.00179 0.00026 2.93523 R4 2.85019 0.00003 0.00051 -0.00013 0.00038 2.85057 R5 2.05353 0.00011 0.00063 -0.00058 0.00004 2.05357 R6 2.04821 -0.00019 0.00032 -0.00077 -0.00045 2.04776 R7 2.85174 0.00004 0.00012 0.00036 0.00049 2.85223 R8 2.03180 -0.00001 0.00009 -0.00029 -0.00020 2.03160 R9 2.48826 -0.00073 -0.00090 0.00015 -0.00075 2.48751 R10 2.03613 -0.00016 -0.00011 -0.00027 -0.00038 2.03575 R11 2.48846 -0.00059 -0.00085 0.00024 -0.00061 2.48785 R12 2.02866 -0.00002 -0.00001 -0.00005 -0.00006 2.02860 R13 2.03131 -0.00008 -0.00005 -0.00017 -0.00022 2.03109 R14 2.02856 0.00000 0.00000 -0.00002 -0.00002 2.02854 R15 2.03069 -0.00009 -0.00002 -0.00022 -0.00024 2.03045 A1 1.87572 -0.00004 0.00098 -0.00024 0.00074 1.87646 A2 1.89664 0.00002 -0.00107 0.00094 -0.00013 1.89651 A3 1.91451 0.00023 0.00059 -0.00024 0.00035 1.91486 A4 1.90702 0.00024 0.00038 0.00070 0.00108 1.90810 A5 1.91593 0.00010 0.00048 -0.00116 -0.00068 1.91525 A6 1.95232 -0.00054 -0.00129 0.00001 -0.00127 1.95105 A7 1.89209 0.00004 -0.00015 0.00119 0.00103 1.89313 A8 1.90651 0.00011 -0.00053 -0.00003 -0.00055 1.90596 A9 1.95361 -0.00039 -0.00095 0.00007 -0.00087 1.95274 A10 1.88174 -0.00001 0.00106 -0.00039 0.00067 1.88241 A11 1.90136 0.00034 0.00241 -0.00067 0.00175 1.90311 A12 1.92682 -0.00007 -0.00174 -0.00018 -0.00191 1.92491 A13 2.01513 0.00024 -0.00011 0.00150 0.00139 2.01653 A14 2.17439 -0.00016 -0.00022 -0.00062 -0.00083 2.17356 A15 2.09341 -0.00008 0.00041 -0.00082 -0.00041 2.09300 A16 2.01101 0.00017 -0.00026 0.00144 0.00118 2.01219 A17 2.18292 -0.00009 -0.00024 -0.00043 -0.00067 2.18225 A18 2.08919 -0.00008 0.00053 -0.00098 -0.00045 2.08874 A19 2.12611 -0.00010 -0.00028 -0.00030 -0.00058 2.12554 A20 2.12948 -0.00014 -0.00030 -0.00054 -0.00084 2.12864 A21 2.02758 0.00024 0.00057 0.00085 0.00142 2.02900 A22 2.12721 -0.00008 -0.00022 -0.00028 -0.00050 2.12671 A23 2.12632 -0.00013 -0.00032 -0.00051 -0.00083 2.12549 A24 2.02965 0.00021 0.00053 0.00079 0.00132 2.03097 D1 1.17259 0.00006 -0.00736 0.00065 -0.00672 1.16587 D2 -3.06445 0.00012 -0.00647 0.00084 -0.00564 -3.07008 D3 -0.92504 -0.00015 -0.00968 0.00064 -0.00903 -0.93407 D4 -0.86922 -0.00005 -0.00814 0.00001 -0.00813 -0.87735 D5 1.17693 0.00002 -0.00725 0.00020 -0.00705 1.16988 D6 -2.96685 -0.00025 -0.01045 0.00001 -0.01044 -2.97729 D7 -2.99433 0.00001 -0.00816 0.00099 -0.00717 -3.00151 D8 -0.94819 0.00008 -0.00728 0.00118 -0.00609 -0.95428 D9 1.19123 -0.00020 -0.01048 0.00099 -0.00949 1.18174 D10 1.09221 -0.00021 -0.00620 0.00227 -0.00393 1.08828 D11 -2.07360 0.00000 -0.00025 0.00518 0.00493 -2.06867 D12 -3.13368 -0.00006 -0.00436 0.00114 -0.00322 -3.13690 D13 -0.01630 0.00016 0.00158 0.00405 0.00564 -0.01066 D14 -1.01369 -0.00004 -0.00440 0.00123 -0.00317 -1.01686 D15 2.10368 0.00018 0.00154 0.00414 0.00569 2.10937 D16 1.07814 0.00020 0.00914 0.00311 0.01225 1.09039 D17 -2.05082 0.00000 0.00367 0.00042 0.00408 -2.04674 D18 -1.01407 0.00017 0.00832 0.00202 0.01035 -1.00372 D19 2.14016 -0.00003 0.00285 -0.00067 0.00218 2.14234 D20 -3.07724 0.00002 0.00660 0.00300 0.00960 -3.06764 D21 0.07699 -0.00018 0.00113 0.00031 0.00143 0.07842 D22 -3.12357 -0.00034 -0.00696 -0.00177 -0.00873 -3.13229 D23 0.01339 0.00003 -0.00199 0.00042 -0.00157 0.01182 D24 -0.00721 -0.00011 -0.00077 0.00129 0.00052 -0.00669 D25 3.12975 0.00026 0.00420 0.00348 0.00768 3.13743 D26 3.13083 0.00037 0.00736 0.00166 0.00901 3.13984 D27 -0.00843 0.00003 0.00316 -0.00076 0.00240 -0.00603 D28 0.00239 0.00016 0.00167 -0.00116 0.00051 0.00290 D29 -3.13687 -0.00018 -0.00254 -0.00357 -0.00611 3.14021 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015560 0.001800 NO RMS Displacement 0.006175 0.001200 NO Predicted change in Energy=-1.295557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119025 1.605568 -0.004509 2 1 0 -1.326110 2.012082 0.618364 3 1 0 -2.015009 2.042351 -0.991529 4 6 0 -3.488242 2.021081 0.599804 5 1 0 -3.592216 3.098891 0.507947 6 1 0 -4.284903 1.560485 0.027587 7 6 0 -1.978151 0.106341 -0.093504 8 1 0 -2.070711 -0.423936 0.837103 9 6 0 -3.600284 1.637875 2.055376 10 1 0 -2.888165 2.109799 2.711645 11 6 0 -1.773033 -0.558918 -1.210686 12 1 0 -1.687713 -1.628929 -1.224080 13 1 0 -1.679320 -0.062594 -2.159419 14 6 0 -4.479240 0.790758 2.548363 15 1 0 -4.512300 0.553649 3.594784 16 1 0 -5.205300 0.301948 1.925162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087170 0.000000 3 H 1.084347 1.751358 0.000000 4 C 1.553254 2.162230 2.168689 0.000000 5 H 2.159378 2.515667 2.419150 1.086702 0.000000 6 H 2.166585 3.050806 2.534406 1.083629 1.754210 7 C 1.508459 2.136296 2.134466 2.535208 3.452869 8 H 2.197619 2.556650 3.070761 2.836161 3.851445 9 C 2.537379 2.716045 3.458371 1.509334 2.128184 10 H 2.867633 2.613693 3.805319 2.197233 2.516004 11 C 2.501914 3.186724 2.621676 3.588344 4.432008 12 H 3.483584 4.096623 3.693170 4.459936 5.383245 13 H 2.760389 3.484984 2.430524 3.902206 4.557302 14 C 3.570950 3.893425 4.491076 2.508516 3.205868 15 H 4.448506 4.597598 5.430191 3.488833 4.105286 16 H 3.866284 4.436259 4.659834 2.767722 3.526107 6 7 8 9 10 6 H 0.000000 7 C 2.729525 0.000000 8 H 3.081540 1.075077 0.000000 9 C 2.141639 3.097514 2.841627 0.000000 10 H 3.075189 3.565226 3.256064 1.077272 0.000000 11 C 3.512076 1.316335 2.073710 4.339574 4.873423 12 H 4.299352 2.091343 2.418092 5.008469 5.559596 13 H 3.769144 2.094241 3.043501 4.934186 5.468809 14 C 2.642831 3.701802 3.194511 1.316513 2.073174 15 H 3.713532 4.497274 3.810753 2.092151 2.416475 16 H 2.455980 3.811531 3.396532 2.092304 3.042367 11 12 13 14 15 11 C 0.000000 12 H 1.073491 0.000000 13 H 1.074809 1.824373 0.000000 14 C 4.824482 5.280040 5.543553 0.000000 15 H 5.642157 5.996948 6.443321 1.073457 0.000000 16 H 4.728117 5.100924 5.408256 1.074467 1.825169 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 -0.703040 0.957823 -0.262381 2 1 0 -0.536850 1.325670 -1.271840 3 1 0 -1.362848 1.659282 0.236033 4 6 0 0.659586 0.915998 0.481998 5 1 0 1.010267 1.935839 0.615672 6 1 0 0.515726 0.482640 1.464727 7 6 0 -1.353131 -0.402266 -0.317019 8 1 0 -0.773929 -1.174119 -0.790895 9 6 0 1.697222 0.135382 -0.287443 10 1 0 1.955848 0.539892 -1.251808 11 6 0 -2.538535 -0.683361 0.181522 12 1 0 -2.955996 -1.670746 0.125136 13 1 0 -3.143540 0.061695 0.665335 14 6 0 2.277226 -0.969211 0.132884 15 1 0 3.009571 -1.484958 -0.458712 16 1 0 2.045789 -1.401389 1.088990 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0115892 1.9288241 1.6588007 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 217.6444175566 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) = -231.692660924 A.U. after 9 cycles Convg = 0.7671D-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 0.000030092 -0.000005696 -0.000045550 2 1 -0.000037074 0.000013863 0.000042663 3 1 -0.000033461 0.000013552 -0.000017239 4 6 -0.000020404 0.000027030 0.000053981 5 1 0.000040705 0.000017298 -0.000023708 6 1 0.000025138 -0.000046410 0.000001572 7 6 0.000043409 -0.000008934 0.000007033 8 1 -0.000060558 -0.000026889 -0.000013480 9 6 -0.000056286 0.000009836 -0.000001491 10 1 0.000027891 -0.000057995 -0.000009308 11 6 0.000060612 0.000017096 0.000028835 12 1 -0.000012960 0.000005242 0.000018624 13 1 -0.000057498 0.000006720 -0.000002314 14 6 -0.000015284 0.000069560 -0.000015890 15 1 0.000027244 0.000001822 -0.000004355 16 1 0.000038435 -0.000036096 -0.000019373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069560 RMS 0.000032077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071185 RMS 0.000028429 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 9.62D-01 RLast= 3.67D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00260 0.01262 0.01614 Eigenvalues --- 0.02681 0.02681 0.02734 0.03452 0.04053 Eigenvalues --- 0.04447 0.05263 0.05357 0.09049 0.09606 Eigenvalues --- 0.12582 0.12774 0.14681 0.15839 0.16000 Eigenvalues --- 0.16000 0.16003 0.16029 0.20656 0.21979 Eigenvalues --- 0.22021 0.23745 0.27493 0.28534 0.30922 Eigenvalues --- 0.36829 0.37184 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37328 0.37428 Eigenvalues --- 0.53948 0.612041000.000001000.000001000.00000 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=-8.52246202D-07. Quartic linear search produced a step of -0.04154. Iteration 1 RMS(Cart)= 0.00206011 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05445 0.00000 0.00001 -0.00002 -0.00001 2.05444 R2 2.04912 0.00002 0.00001 0.00001 0.00002 2.04914 R3 2.93523 -0.00007 -0.00001 -0.00016 -0.00017 2.93505 R4 2.85057 0.00000 -0.00002 0.00005 0.00003 2.85061 R5 2.05357 0.00002 0.00000 0.00004 0.00004 2.05361 R6 2.04776 0.00000 0.00002 -0.00005 -0.00003 2.04773 R7 2.85223 -0.00005 -0.00002 -0.00009 -0.00011 2.85212 R8 2.03160 0.00001 0.00001 -0.00001 0.00000 2.03160 R9 2.48751 -0.00005 0.00003 -0.00019 -0.00016 2.48736 R10 2.03575 -0.00001 0.00002 -0.00008 -0.00006 2.03569 R11 2.48785 -0.00007 0.00003 -0.00020 -0.00018 2.48767 R12 2.02860 -0.00001 0.00000 -0.00002 -0.00002 2.02858 R13 2.03109 0.00000 0.00001 -0.00003 -0.00002 2.03108 R14 2.02854 -0.00001 0.00000 -0.00001 -0.00001 2.02853 R15 2.03045 0.00000 0.00001 -0.00003 -0.00002 2.03043 A1 1.87646 0.00002 -0.00003 0.00043 0.00040 1.87686 A2 1.89651 -0.00003 0.00001 -0.00042 -0.00041 1.89610 A3 1.91486 0.00004 -0.00001 0.00020 0.00018 1.91505 A4 1.90810 0.00000 -0.00004 0.00007 0.00003 1.90813 A5 1.91525 0.00003 0.00003 0.00017 0.00019 1.91544 A6 1.95105 -0.00005 0.00005 -0.00042 -0.00036 1.95068 A7 1.89313 -0.00002 -0.00004 0.00003 -0.00001 1.89312 A8 1.90596 -0.00001 0.00002 -0.00037 -0.00035 1.90561 A9 1.95274 -0.00005 0.00004 -0.00038 -0.00034 1.95240 A10 1.88241 0.00002 -0.00003 0.00047 0.00044 1.88285 A11 1.90311 0.00005 -0.00007 0.00065 0.00058 1.90368 A12 1.92491 0.00001 0.00008 -0.00036 -0.00028 1.92462 A13 2.01653 0.00003 -0.00006 0.00030 0.00024 2.01677 A14 2.17356 -0.00001 0.00003 -0.00014 -0.00010 2.17346 A15 2.09300 -0.00002 0.00002 -0.00017 -0.00016 2.09284 A16 2.01219 0.00002 -0.00005 0.00023 0.00018 2.01237 A17 2.18225 -0.00002 0.00003 -0.00015 -0.00012 2.18213 A18 2.08874 0.00000 0.00002 -0.00009 -0.00007 2.08867 A19 2.12554 -0.00002 0.00002 -0.00017 -0.00015 2.12539 A20 2.12864 0.00000 0.00003 -0.00012 -0.00008 2.12856 A21 2.02900 0.00002 -0.00006 0.00030 0.00024 2.02924 A22 2.12671 -0.00002 0.00002 -0.00017 -0.00015 2.12656 A23 2.12549 0.00000 0.00003 -0.00011 -0.00008 2.12541 A24 2.03097 0.00002 -0.00005 0.00029 0.00024 2.03121 D1 1.16587 0.00001 0.00028 -0.00111 -0.00083 1.16504 D2 -3.07008 0.00001 0.00023 -0.00074 -0.00050 -3.07059 D3 -0.93407 -0.00001 0.00038 -0.00171 -0.00133 -0.93540 D4 -0.87735 0.00000 0.00034 -0.00143 -0.00109 -0.87844 D5 1.16988 0.00001 0.00029 -0.00106 -0.00076 1.16912 D6 -2.97729 -0.00002 0.00043 -0.00203 -0.00159 -2.97888 D7 -3.00151 0.00000 0.00030 -0.00141 -0.00112 -3.00262 D8 -0.95428 0.00001 0.00025 -0.00104 -0.00079 -0.95507 D9 1.18174 -0.00002 0.00039 -0.00201 -0.00162 1.18012 D10 1.08828 -0.00002 0.00016 0.00081 0.00098 1.08926 D11 -2.06867 -0.00005 -0.00021 -0.00026 -0.00046 -2.06913 D12 -3.13690 0.00004 0.00013 0.00155 0.00169 -3.13522 D13 -0.01066 0.00001 -0.00023 0.00048 0.00025 -0.01042 D14 -1.01686 0.00003 0.00013 0.00148 0.00161 -1.01525 D15 2.10937 0.00000 -0.00024 0.00041 0.00017 2.10954 D16 1.09039 -0.00001 -0.00051 0.00079 0.00028 1.09067 D17 -2.04674 0.00002 -0.00017 0.00237 0.00220 -2.04454 D18 -1.00372 0.00001 -0.00043 0.00056 0.00013 -1.00359 D19 2.14234 0.00004 -0.00009 0.00214 0.00205 2.14438 D20 -3.06764 -0.00005 -0.00040 -0.00019 -0.00059 -3.06823 D21 0.07842 -0.00001 -0.00006 0.00139 0.00133 0.07975 D22 -3.13229 0.00002 0.00036 0.00044 0.00080 -3.13149 D23 0.01182 -0.00003 0.00007 -0.00078 -0.00071 0.01110 D24 -0.00669 -0.00001 -0.00002 -0.00067 -0.00069 -0.00738 D25 3.13743 -0.00006 -0.00032 -0.00189 -0.00221 3.13522 D26 3.13984 -0.00003 -0.00037 -0.00084 -0.00122 3.13862 D27 -0.00603 0.00003 -0.00010 0.00058 0.00048 -0.00555 D28 0.00290 0.00000 -0.00002 0.00080 0.00078 0.00367 D29 3.14021 0.00006 0.00025 0.00222 0.00247 -3.14051 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005396 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-4.495270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.119027 1.606421 -0.004662 2 1 0 -1.326277 2.013330 0.618154 3 1 0 -2.015172 2.042449 -0.992048 4 6 0 -3.488019 2.022421 0.599589 5 1 0 -3.591476 3.100319 0.507943 6 1 0 -4.284573 1.561894 0.027199 7 6 0 -1.978720 0.107043 -0.092311 8 1 0 -2.072771 -0.422696 0.838450 9 6 0 -3.600151 1.638156 2.054814 10 1 0 -2.887982 2.109261 2.711566 11 6 0 -1.773923 -0.559146 -1.208900 12 1 0 -1.689739 -1.629248 -1.221378 13 1 0 -1.680741 -0.063591 -2.158077 14 6 0 -4.478021 0.789409 2.546686 15 1 0 -4.510467 0.550794 3.592776 16 1 0 -5.202664 0.299636 1.922606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087165 0.000000 3 H 1.084360 1.751621 0.000000 4 C 1.553163 2.161842 2.168638 0.000000 5 H 2.159306 2.514920 2.419463 1.086724 0.000000 6 H 2.166238 3.050335 2.533768 1.083611 1.754494 7 C 1.508477 2.136440 2.134631 2.534834 3.452679 8 H 2.197793 2.557344 3.070990 2.835238 3.850628 9 C 2.536962 2.715741 3.458176 1.509276 2.128569 10 H 2.867409 2.613522 3.805656 2.197278 2.516556 11 C 2.501793 3.186872 2.621740 3.587931 4.432013 12 H 3.483423 4.096872 3.693217 4.459194 5.382932 13 H 2.760114 3.485213 2.430406 3.901592 4.557291 14 C 3.569557 3.892391 4.489807 2.508307 3.206671 15 H 4.446897 4.596352 5.428825 3.488589 4.106192 16 H 3.864048 4.434492 4.657543 2.767376 3.527184 6 7 8 9 10 6 H 0.000000 7 C 2.729072 0.000000 8 H 3.080389 1.075074 0.000000 9 C 2.141372 3.095722 2.838933 0.000000 10 H 3.075045 3.563335 3.253296 1.077240 0.000000 11 C 3.511427 1.316253 2.073541 4.337635 4.871506 12 H 4.298313 2.091174 2.417720 5.005900 5.557002 13 H 3.767967 2.094110 3.043323 4.932396 5.467370 14 C 2.642341 3.698166 3.189435 1.316421 2.073020 15 H 3.713043 4.492942 3.804780 2.091975 2.416155 16 H 2.455352 3.806678 3.390190 2.092167 3.042195 11 12 13 14 15 11 C 0.000000 12 H 1.073480 0.000000 13 H 1.074800 1.824491 0.000000 14 C 4.820288 5.274724 5.539601 0.000000 15 H 5.637086 5.990422 6.438721 1.073450 0.000000 16 H 4.722299 5.093708 5.402578 1.074459 1.825290 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 -0.702767 0.958617 -0.262371 2 1 0 -0.536311 1.326680 -1.271702 3 1 0 -1.362893 1.659609 0.236308 4 6 0 0.659831 0.917135 0.481887 5 1 0 1.010603 1.937052 0.614915 6 1 0 0.515708 0.484043 1.464675 7 6 0 -1.351826 -0.401978 -0.317212 8 1 0 -0.771630 -1.173818 -0.789888 9 6 0 1.696764 0.135323 -0.287174 10 1 0 1.955542 0.538787 -1.251900 11 6 0 -2.536973 -0.683898 0.181252 12 1 0 -2.953320 -1.671769 0.125341 13 1 0 -3.142144 0.060615 0.665672 14 6 0 2.274554 -0.970351 0.133072 15 1 0 3.005710 -1.487507 -0.458751 16 1 0 2.041240 -1.402773 1.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0025531 1.9316227 1.6603031 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 217.6805668257 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) = -231.692661098 A.U. after 8 cycles Convg = 0.5202D-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 0.000042841 -0.000031788 0.000032943 2 1 0.000009864 0.000003673 -0.000005346 3 1 -0.000001692 0.000003734 0.000004791 4 6 -0.000048149 0.000002536 0.000019784 5 1 0.000003080 -0.000017059 -0.000000070 6 1 -0.000016840 0.000006824 -0.000014019 7 6 -0.000034282 0.000036797 0.000029091 8 1 0.000029768 0.000015567 0.000005004 9 6 0.000072215 0.000031526 -0.000036854 10 1 -0.000012155 0.000036059 0.000009700 11 6 -0.000024625 -0.000033920 -0.000058663 12 1 0.000009689 -0.000000999 -0.000008028 13 1 0.000027464 -0.000007869 -0.000007687 14 6 -0.000013893 -0.000065777 0.000018485 15 1 -0.000009934 -0.000000201 -0.000000064 16 1 -0.000033350 0.000020898 0.000010934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072215 RMS 0.000026674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086700 RMS 0.000021342 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 3.88D-01 RLast= 6.80D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00236 0.00237 0.00294 0.01265 0.01673 Eigenvalues --- 0.02662 0.02681 0.02847 0.03958 0.04392 Eigenvalues --- 0.04518 0.05343 0.05378 0.09038 0.09274 Eigenvalues --- 0.12490 0.12771 0.14804 0.15742 0.16000 Eigenvalues --- 0.16000 0.16010 0.16025 0.20622 0.21981 Eigenvalues --- 0.22024 0.23889 0.27342 0.28499 0.31869 Eigenvalues --- 0.36784 0.37176 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37415 0.37502 Eigenvalues --- 0.53942 0.633411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17987783D-08. Quartic linear search produced a step of -0.37961. Iteration 1 RMS(Cart)= 0.00128494 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05444 0.00001 0.00000 0.00001 0.00001 2.05446 R2 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04915 R3 2.93505 0.00006 0.00007 0.00002 0.00009 2.93514 R4 2.85061 -0.00001 -0.00001 -0.00001 -0.00003 2.85058 R5 2.05361 -0.00002 -0.00002 -0.00001 -0.00002 2.05359 R6 2.04773 0.00002 0.00001 0.00002 0.00004 2.04776 R7 2.85212 0.00000 0.00004 -0.00008 -0.00004 2.85208 R8 2.03160 -0.00001 0.00000 0.00000 0.00000 2.03160 R9 2.48736 0.00009 0.00006 0.00004 0.00010 2.48745 R10 2.03569 0.00001 0.00002 0.00000 0.00003 2.03572 R11 2.48767 0.00008 0.00007 0.00002 0.00009 2.48776 R12 2.02858 0.00000 0.00001 0.00000 0.00000 2.02859 R13 2.03108 0.00001 0.00001 0.00001 0.00001 2.03109 R14 2.02853 0.00000 0.00001 -0.00001 0.00000 2.02853 R15 2.03043 0.00001 0.00001 0.00001 0.00002 2.03045 A1 1.87686 0.00000 -0.00015 0.00010 -0.00005 1.87681 A2 1.89610 0.00000 0.00016 -0.00011 0.00004 1.89614 A3 1.91505 -0.00001 -0.00007 0.00015 0.00008 1.91512 A4 1.90813 -0.00002 -0.00001 -0.00014 -0.00015 1.90798 A5 1.91544 -0.00002 -0.00007 0.00002 -0.00005 1.91539 A6 1.95068 0.00005 0.00014 -0.00001 0.00013 1.95081 A7 1.89312 -0.00001 0.00000 -0.00017 -0.00017 1.89295 A8 1.90561 0.00000 0.00013 -0.00004 0.00009 1.90570 A9 1.95240 0.00002 0.00013 -0.00008 0.00005 1.95245 A10 1.88285 0.00000 -0.00017 0.00012 -0.00004 1.88280 A11 1.90368 -0.00001 -0.00022 0.00012 -0.00010 1.90358 A12 1.92462 0.00000 0.00011 0.00006 0.00016 1.92479 A13 2.01677 -0.00002 -0.00009 0.00001 -0.00008 2.01669 A14 2.17346 0.00001 0.00004 0.00002 0.00006 2.17351 A15 2.09284 0.00001 0.00006 -0.00003 0.00003 2.09287 A16 2.01237 -0.00001 -0.00007 0.00002 -0.00005 2.01232 A17 2.18213 0.00001 0.00004 -0.00001 0.00004 2.18216 A18 2.08867 0.00000 0.00003 -0.00001 0.00002 2.08869 A19 2.12539 0.00000 0.00006 -0.00004 0.00002 2.12540 A20 2.12856 0.00001 0.00003 0.00003 0.00007 2.12863 A21 2.02924 -0.00002 -0.00009 0.00001 -0.00008 2.02916 A22 2.12656 0.00000 0.00006 -0.00004 0.00001 2.12658 A23 2.12541 0.00001 0.00003 0.00002 0.00005 2.12547 A24 2.03121 -0.00001 -0.00009 0.00002 -0.00007 2.03114 D1 1.16504 -0.00001 0.00032 0.00079 0.00110 1.16614 D2 -3.07059 -0.00001 0.00019 0.00081 0.00101 -3.06958 D3 -0.93540 0.00001 0.00051 0.00081 0.00131 -0.93409 D4 -0.87844 0.00001 0.00042 0.00081 0.00123 -0.87721 D5 1.16912 0.00000 0.00029 0.00084 0.00113 1.17025 D6 -2.97888 0.00002 0.00060 0.00083 0.00143 -2.97745 D7 -3.00262 0.00001 0.00042 0.00089 0.00131 -3.00131 D8 -0.95507 0.00000 0.00030 0.00091 0.00121 -0.95385 D9 1.18012 0.00002 0.00061 0.00091 0.00152 1.18164 D10 1.08926 0.00000 -0.00037 -0.00031 -0.00068 1.08857 D11 -2.06913 0.00002 0.00018 -0.00036 -0.00019 -2.06932 D12 -3.13522 -0.00001 -0.00064 -0.00009 -0.00073 -3.13595 D13 -0.01042 0.00000 -0.00009 -0.00014 -0.00023 -0.01065 D14 -1.01525 -0.00002 -0.00061 -0.00026 -0.00087 -1.01613 D15 2.10954 -0.00001 -0.00007 -0.00031 -0.00038 2.10917 D16 1.09067 -0.00001 -0.00011 -0.00051 -0.00062 1.09006 D17 -2.04454 -0.00002 -0.00084 -0.00047 -0.00130 -2.04584 D18 -1.00359 0.00001 -0.00005 -0.00032 -0.00037 -1.00396 D19 2.14438 -0.00001 -0.00078 -0.00028 -0.00106 2.14333 D20 -3.06823 0.00002 0.00022 -0.00057 -0.00035 -3.06858 D21 0.07975 0.00000 -0.00050 -0.00053 -0.00104 0.07871 D22 -3.13149 -0.00001 -0.00031 -0.00009 -0.00040 -3.13189 D23 0.01110 0.00001 0.00027 -0.00017 0.00010 0.01121 D24 -0.00738 0.00000 0.00026 -0.00015 0.00012 -0.00726 D25 3.13522 0.00003 0.00084 -0.00022 0.00062 3.13584 D26 3.13862 0.00001 0.00046 -0.00002 0.00044 3.13907 D27 -0.00555 -0.00002 -0.00018 -0.00008 -0.00026 -0.00582 D28 0.00367 0.00000 -0.00029 0.00002 -0.00027 0.00340 D29 -3.14051 -0.00004 -0.00094 -0.00004 -0.00098 -3.14149 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003564 0.001800 NO RMS Displacement 0.001285 0.001200 NO Predicted change in Energy=-1.307017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118909 1.605893 -0.004316 2 1 0 -1.326401 2.012532 0.618999 3 1 0 -2.014774 2.042581 -0.991383 4 6 0 -3.488213 2.021525 0.599597 5 1 0 -3.592026 3.099325 0.507339 6 1 0 -4.284560 1.560443 0.027330 7 6 0 -1.978409 0.106607 -0.092982 8 1 0 -2.072017 -0.423669 0.837518 9 6 0 -3.600276 1.638203 2.055057 10 1 0 -2.888022 2.109739 2.711431 11 6 0 -1.773420 -0.558878 -1.210017 12 1 0 -1.688749 -1.628935 -1.223131 13 1 0 -1.680103 -0.062764 -2.158896 14 6 0 -4.478636 0.790338 2.547691 15 1 0 -4.511248 0.552680 3.593995 16 1 0 -5.203961 0.300833 1.924178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087173 0.000000 3 H 1.084363 1.751596 0.000000 4 C 1.553209 2.161919 2.168568 0.000000 5 H 2.159214 2.515282 2.418801 1.086712 0.000000 6 H 2.166359 3.050437 2.534199 1.083630 1.754472 7 C 1.508463 2.136488 2.134582 2.534973 3.452609 8 H 2.197727 2.557102 3.070919 2.835699 3.851095 9 C 2.537027 2.715307 3.458053 1.509256 2.128468 10 H 2.867172 2.612734 3.804983 2.197237 2.516530 11 C 2.501861 3.187048 2.621763 3.587994 4.431601 12 H 3.483484 4.096953 3.693241 4.459402 5.382698 13 H 2.760286 3.485493 2.430549 3.901642 4.556651 14 C 3.570180 3.892326 4.490409 2.508352 3.206328 15 H 4.447514 4.596196 5.429353 3.488627 4.105827 16 H 3.865206 4.434961 4.658872 2.767505 3.526660 6 7 8 9 10 6 H 0.000000 7 C 2.728818 0.000000 8 H 3.080333 1.075074 0.000000 9 C 2.141487 3.096823 2.840650 0.000000 10 H 3.075132 3.564360 3.255083 1.077255 0.000000 11 C 3.511178 1.316304 2.073605 4.338810 4.872536 12 H 4.298142 2.091231 2.417816 5.007459 5.558481 13 H 3.767968 2.094200 3.043410 4.933331 5.467990 14 C 2.642527 3.700241 3.192229 1.316466 2.073085 15 H 3.713229 4.495337 3.808053 2.092023 2.416239 16 H 2.455595 3.809310 3.393347 2.092246 3.042282 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.074807 1.824452 0.000000 14 C 4.822753 5.277827 5.541799 0.000000 15 H 5.640017 5.994218 6.441266 1.073450 0.000000 16 H 4.725557 5.097673 5.405670 1.074467 1.825258 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 -0.702790 0.958075 -0.262579 2 1 0 -0.535926 1.325836 -1.271962 3 1 0 -1.362678 1.659540 0.235756 4 6 0 0.659593 0.916309 0.482151 5 1 0 1.009974 1.936246 0.615957 6 1 0 0.515281 0.482570 1.464647 7 6 0 -1.352576 -0.402168 -0.317149 8 1 0 -0.772931 -1.174247 -0.790107 9 6 0 1.697064 0.135518 -0.287182 10 1 0 1.955635 0.539645 -1.251703 11 6 0 -2.537916 -0.683428 0.181367 12 1 0 -2.954916 -1.671018 0.125314 13 1 0 -3.142823 0.061446 0.665578 14 6 0 2.276093 -0.969631 0.132882 15 1 0 3.007881 -1.485841 -0.458987 16 1 0 2.043700 -1.402223 1.088568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085139 1.9300238 1.6595145 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 217.6633515507 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) = -231.692661220 A.U. after 8 cycles Convg = 0.3044D-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 0.000009356 -0.000010927 -0.000013697 2 1 0.000000432 -0.000005434 -0.000005012 3 1 0.000004271 -0.000000677 0.000000383 4 6 -0.000015209 0.000004915 0.000012830 5 1 -0.000002844 -0.000003042 0.000002555 6 1 -0.000000939 0.000004562 -0.000000299 7 6 0.000008429 0.000012805 0.000006629 8 1 0.000002080 -0.000000008 0.000003924 9 6 0.000001291 0.000006872 -0.000009641 10 1 0.000000556 0.000001363 0.000000666 11 6 -0.000002022 -0.000001086 -0.000004047 12 1 -0.000005308 -0.000001002 -0.000001435 13 1 0.000005800 -0.000000569 0.000001018 14 6 -0.000006985 -0.000004072 0.000005180 15 1 0.000001265 -0.000003705 -0.000000288 16 1 -0.000000173 0.000000007 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015209 RMS 0.000005727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026914 RMS 0.000004469 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 1 2 3 4 5 6 7 Trust test= 9.27D-01 RLast= 4.78D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00238 0.00347 0.01264 0.01687 Eigenvalues --- 0.02681 0.02729 0.02789 0.03919 0.04425 Eigenvalues --- 0.04716 0.05346 0.05391 0.09019 0.09466 Eigenvalues --- 0.12595 0.12767 0.14757 0.15673 0.15997 Eigenvalues --- 0.16001 0.16005 0.16028 0.20518 0.21931 Eigenvalues --- 0.22028 0.24096 0.26961 0.28527 0.31084 Eigenvalues --- 0.36849 0.37179 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37252 0.37391 0.37500 Eigenvalues --- 0.53980 0.618471000.000001000.000001000.00000 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=-1.29050897D-08. Quartic linear search produced a step of -0.06714. Iteration 1 RMS(Cart)= 0.00025833 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R2 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R3 2.93514 0.00003 -0.00001 0.00010 0.00009 2.93523 R4 2.85058 -0.00001 0.00000 -0.00004 -0.00003 2.85055 R5 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R6 2.04776 0.00000 0.00000 0.00000 0.00000 2.04777 R7 2.85208 0.00000 0.00000 -0.00002 -0.00001 2.85207 R8 2.03160 0.00000 0.00000 0.00001 0.00001 2.03160 R9 2.48745 0.00000 -0.00001 0.00002 0.00002 2.48747 R10 2.03572 0.00000 0.00000 0.00001 0.00001 2.03572 R11 2.48776 0.00001 -0.00001 0.00003 0.00002 2.48778 R12 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R13 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 1.87681 0.00000 0.00000 -0.00003 -0.00002 1.87679 A2 1.89614 0.00000 0.00000 0.00002 0.00001 1.89616 A3 1.91512 -0.00001 -0.00001 -0.00006 -0.00006 1.91506 A4 1.90798 0.00000 0.00001 0.00003 0.00004 1.90801 A5 1.91539 0.00000 0.00000 0.00002 0.00002 1.91541 A6 1.95081 0.00000 -0.00001 0.00002 0.00001 1.95082 A7 1.89295 0.00000 0.00001 0.00000 0.00001 1.89296 A8 1.90570 0.00000 -0.00001 0.00002 0.00001 1.90571 A9 1.95245 0.00000 0.00000 0.00000 0.00000 1.95245 A10 1.88280 0.00000 0.00000 -0.00003 -0.00003 1.88278 A11 1.90358 0.00000 0.00001 -0.00002 -0.00001 1.90357 A12 1.92479 0.00000 -0.00001 0.00002 0.00001 1.92480 A13 2.01669 0.00000 0.00001 -0.00003 -0.00002 2.01667 A14 2.17351 0.00000 0.00000 0.00002 0.00001 2.17352 A15 2.09287 0.00000 0.00000 0.00001 0.00001 2.09288 A16 2.01232 0.00000 0.00000 -0.00002 -0.00002 2.01231 A17 2.18216 0.00000 0.00000 0.00002 0.00002 2.18218 A18 2.08869 0.00000 0.00000 0.00000 0.00000 2.08868 A19 2.12540 0.00000 0.00000 0.00000 0.00000 2.12541 A20 2.12863 0.00000 0.00000 0.00002 0.00001 2.12864 A21 2.02916 0.00000 0.00001 -0.00002 -0.00001 2.02914 A22 2.12658 0.00000 0.00000 0.00001 0.00001 2.12658 A23 2.12547 0.00000 0.00000 0.00001 0.00001 2.12548 A24 2.03114 0.00000 0.00000 -0.00002 -0.00002 2.03112 D1 1.16614 0.00000 -0.00007 -0.00027 -0.00034 1.16580 D2 -3.06958 0.00000 -0.00007 -0.00029 -0.00036 -3.06994 D3 -0.93409 0.00000 -0.00009 -0.00025 -0.00033 -0.93443 D4 -0.87721 0.00000 -0.00008 -0.00026 -0.00034 -0.87756 D5 1.17025 0.00000 -0.00008 -0.00028 -0.00036 1.16989 D6 -2.97745 0.00000 -0.00010 -0.00024 -0.00034 -2.97778 D7 -3.00131 0.00000 -0.00009 -0.00031 -0.00040 -3.00172 D8 -0.95385 0.00000 -0.00008 -0.00034 -0.00042 -0.95427 D9 1.18164 0.00000 -0.00010 -0.00029 -0.00040 1.18124 D10 1.08857 0.00000 0.00005 0.00007 0.00012 1.08869 D11 -2.06932 0.00000 0.00001 0.00003 0.00004 -2.06928 D12 -3.13595 0.00000 0.00005 0.00002 0.00007 -3.13588 D13 -0.01065 0.00000 0.00002 -0.00002 -0.00001 -0.01066 D14 -1.01613 0.00000 0.00006 0.00008 0.00014 -1.01599 D15 2.10917 0.00000 0.00003 0.00004 0.00006 2.10923 D16 1.09006 0.00000 0.00004 0.00004 0.00008 1.09014 D17 -2.04584 0.00000 0.00009 0.00003 0.00011 -2.04573 D18 -1.00396 0.00000 0.00002 0.00005 0.00007 -1.00389 D19 2.14333 0.00000 0.00007 0.00003 0.00010 2.14343 D20 -3.06858 0.00000 0.00002 0.00008 0.00011 -3.06847 D21 0.07871 0.00000 0.00007 0.00007 0.00014 0.07885 D22 -3.13189 0.00001 0.00003 0.00015 0.00018 -3.13171 D23 0.01121 0.00001 -0.00001 0.00024 0.00023 0.01144 D24 -0.00726 0.00000 -0.00001 0.00011 0.00010 -0.00716 D25 3.13584 0.00000 -0.00004 0.00019 0.00015 3.13599 D26 3.13907 0.00000 -0.00003 -0.00008 -0.00011 3.13895 D27 -0.00582 0.00000 0.00002 -0.00010 -0.00008 -0.00590 D28 0.00340 0.00000 0.00002 -0.00009 -0.00008 0.00332 D29 -3.14149 0.00000 0.00007 -0.00011 -0.00004 -3.14153 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-7.078408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5532 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5085 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5332 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6411 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.319 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7438 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7733 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.458 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.1886 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8669 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8768 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.0671 -DE/DX = 0.0 ! ! A12 A(6,4,9) 110.2822 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5476 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.533 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.9129 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.2976 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.0287 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6729 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.7766 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.9612 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2621 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8439 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.7803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3756 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 66.815 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -175.8742 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -53.5195 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -50.2607 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 67.0501 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -170.5952 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -171.9626 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -54.6518 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.7029 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 62.3707 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -118.5632 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -179.6765 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -0.6103 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2198 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 120.8464 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 62.4556 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -117.218 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -57.5228 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 122.8036 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -175.8165 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 4.5098 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -179.4439 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 0.6422 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -0.416 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) 179.6701 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.8552 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.3334 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.1948 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118909 1.605893 -0.004316 2 1 0 -1.326401 2.012532 0.618999 3 1 0 -2.014774 2.042581 -0.991383 4 6 0 -3.488213 2.021525 0.599597 5 1 0 -3.592026 3.099325 0.507339 6 1 0 -4.284560 1.560443 0.027330 7 6 0 -1.978409 0.106607 -0.092982 8 1 0 -2.072017 -0.423669 0.837518 9 6 0 -3.600276 1.638203 2.055057 10 1 0 -2.888022 2.109739 2.711431 11 6 0 -1.773420 -0.558878 -1.210017 12 1 0 -1.688749 -1.628935 -1.223131 13 1 0 -1.680103 -0.062764 -2.158896 14 6 0 -4.478636 0.790338 2.547691 15 1 0 -4.511248 0.552680 3.593995 16 1 0 -5.203961 0.300833 1.924178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087173 0.000000 3 H 1.084363 1.751596 0.000000 4 C 1.553209 2.161919 2.168568 0.000000 5 H 2.159214 2.515282 2.418801 1.086712 0.000000 6 H 2.166359 3.050437 2.534199 1.083630 1.754472 7 C 1.508463 2.136488 2.134582 2.534973 3.452609 8 H 2.197727 2.557102 3.070919 2.835699 3.851095 9 C 2.537027 2.715307 3.458053 1.509256 2.128468 10 H 2.867172 2.612734 3.804983 2.197237 2.516530 11 C 2.501861 3.187048 2.621763 3.587994 4.431601 12 H 3.483484 4.096953 3.693241 4.459402 5.382698 13 H 2.760286 3.485493 2.430549 3.901642 4.556651 14 C 3.570180 3.892326 4.490409 2.508352 3.206328 15 H 4.447514 4.596196 5.429353 3.488627 4.105827 16 H 3.865206 4.434961 4.658872 2.767505 3.526660 6 7 8 9 10 6 H 0.000000 7 C 2.728818 0.000000 8 H 3.080333 1.075074 0.000000 9 C 2.141487 3.096823 2.840650 0.000000 10 H 3.075132 3.564360 3.255083 1.077255 0.000000 11 C 3.511178 1.316304 2.073605 4.338810 4.872536 12 H 4.298142 2.091231 2.417816 5.007459 5.558481 13 H 3.767968 2.094200 3.043410 4.933331 5.467990 14 C 2.642527 3.700241 3.192229 1.316466 2.073085 15 H 3.713229 4.495337 3.808053 2.092023 2.416239 16 H 2.455595 3.809310 3.393347 2.092246 3.042282 11 12 13 14 15 11 C 0.000000 12 H 1.073482 0.000000 13 H 1.074807 1.824452 0.000000 14 C 4.822753 5.277827 5.541799 0.000000 15 H 5.640017 5.994218 6.441266 1.073450 0.000000 16 H 4.725557 5.097673 5.405670 1.074467 1.825258 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 -0.702790 0.958075 -0.262579 2 1 0 -0.535926 1.325836 -1.271962 3 1 0 -1.362678 1.659540 0.235756 4 6 0 0.659593 0.916309 0.482151 5 1 0 1.009974 1.936246 0.615957 6 1 0 0.515281 0.482570 1.464647 7 6 0 -1.352576 -0.402168 -0.317149 8 1 0 -0.772931 -1.174247 -0.790107 9 6 0 1.697064 0.135518 -0.287182 10 1 0 1.955635 0.539645 -1.251703 11 6 0 -2.537916 -0.683428 0.181367 12 1 0 -2.954916 -1.671018 0.125314 13 1 0 -3.142823 0.061446 0.665578 14 6 0 2.276093 -0.969631 0.132882 15 1 0 3.007881 -1.485841 -0.458987 16 1 0 2.043700 -1.402223 1.088568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0085139 1.9300238 1.6595145 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50525 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60601 0.86677 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96970 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38375 1.40006 1.40321 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53744 1.59658 1.63877 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77062 2.01323 2.08156 2.33006 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462645 0.383749 0.393967 0.248831 -0.044842 -0.041347 2 H 0.383749 0.514251 -0.023282 -0.048722 -0.000456 0.003158 3 H 0.393967 -0.023282 0.491675 -0.037516 -0.002194 -0.000744 4 C 0.248831 -0.048722 -0.037516 5.455994 0.386854 0.388732 5 H -0.044842 -0.000456 -0.002194 0.386854 0.503823 -0.021917 6 H -0.041347 0.003158 -0.000744 0.388732 -0.021917 0.489415 7 C 0.265664 -0.048363 -0.050610 -0.090475 0.004086 -0.000315 8 H -0.039529 -0.000048 0.002173 -0.001726 0.000020 0.000339 9 C -0.091484 -0.001456 0.003526 0.270162 -0.048691 -0.048855 10 H 0.000037 0.001980 -0.000037 -0.040629 -0.000654 0.002209 11 C -0.080359 0.000664 0.001974 0.000540 -0.000026 0.000863 12 H 0.002671 -0.000066 0.000058 -0.000070 0.000001 -0.000011 13 H -0.001840 0.000083 0.002396 0.000013 -0.000001 0.000046 14 C 0.000617 0.000181 -0.000048 -0.078902 0.001059 0.001850 15 H -0.000071 0.000000 0.000001 0.002579 -0.000063 0.000054 16 H 0.000001 0.000006 0.000000 -0.001786 0.000055 0.002248 7 8 9 10 11 12 1 C 0.265664 -0.039529 -0.091484 0.000037 -0.080359 0.002671 2 H -0.048363 -0.000048 -0.001456 0.001980 0.000664 -0.000066 3 H -0.050610 0.002173 0.003526 -0.000037 0.001974 0.000058 4 C -0.090475 -0.001726 0.270162 -0.040629 0.000540 -0.000070 5 H 0.004086 0.000020 -0.048691 -0.000654 -0.000026 0.000001 6 H -0.000315 0.000339 -0.048855 0.002209 0.000863 -0.000011 7 C 5.290702 0.394987 -0.000162 0.000154 0.544566 -0.051774 8 H 0.394987 0.441880 0.004259 0.000078 -0.038970 -0.001941 9 C -0.000162 0.004259 5.288891 0.397756 0.000198 0.000001 10 H 0.000154 0.000078 0.397756 0.460402 0.000000 0.000000 11 C 0.544566 -0.038970 0.000198 0.000000 5.195734 0.396779 12 H -0.051774 -0.001941 0.000001 0.000000 0.396779 0.467842 13 H -0.054819 0.002189 -0.000001 0.000000 0.399797 -0.021971 14 C 0.000110 0.001673 0.541978 -0.041056 0.000054 0.000000 15 H 0.000002 0.000035 -0.051579 -0.002096 0.000000 0.000000 16 H 0.000066 0.000050 -0.054380 0.002299 0.000004 0.000000 13 14 15 16 1 C -0.001840 0.000617 -0.000071 0.000001 2 H 0.000083 0.000181 0.000000 0.000006 3 H 0.002396 -0.000048 0.000001 0.000000 4 C 0.000013 -0.078902 0.002579 -0.001786 5 H -0.000001 0.001059 -0.000063 0.000055 6 H 0.000046 0.001850 0.000054 0.002248 7 C -0.054819 0.000110 0.000002 0.000066 8 H 0.002189 0.001673 0.000035 0.000050 9 C -0.000001 0.541978 -0.051579 -0.054380 10 H 0.000000 -0.041056 -0.002096 0.002299 11 C 0.399797 0.000054 0.000000 0.000004 12 H -0.021971 0.000000 0.000000 0.000000 13 H 0.472544 0.000000 0.000000 0.000000 14 C 0.000000 5.195650 0.395995 0.399409 15 H 0.000000 0.395995 0.466344 -0.021369 16 H 0.000000 0.399409 -0.021369 0.464954 Mulliken atomic charges: 1 1 C -0.458709 2 H 0.218323 3 H 0.218663 4 C -0.453879 5 H 0.222946 6 H 0.224275 7 C -0.203819 8 H 0.234532 9 C -0.210163 10 H 0.219559 11 C -0.421818 12 H 0.208482 13 H 0.201566 14 C -0.418569 15 H 0.210167 16 H 0.208444 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021723 2 H 0.000000 3 H 0.000000 4 C -0.006658 5 H 0.000000 6 H 0.000000 7 C 0.030713 8 H 0.000000 9 C 0.009396 10 H 0.000000 11 C -0.011770 12 H 0.000000 13 H 0.000000 14 C 0.000041 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 772.0622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0488 YY= -37.4382 ZZ= -39.2189 XY= -0.8899 XZ= -2.1010 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1469 YY= 1.4638 ZZ= -0.3169 XY= -0.8899 XZ= -2.1010 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7483 YYY= -0.4720 ZZZ= -0.0855 XYY= -0.1316 XXY= -4.9278 XXZ= 1.0526 XZZ= 4.0062 YZZ= 0.8153 YYZ= 0.1328 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8852 YYYY= -212.8695 ZZZZ= -90.0069 XXXY= -11.2234 XXXZ= -30.2891 YYYX= 2.8079 YYYZ= 1.4235 ZZZX= -2.5794 ZZZY= -2.9710 XXYY= -148.5367 XXZZ= -145.8849 YYZZ= -50.9552 XXYZ= 1.3001 YYXZ= 0.0234 ZZXY= -3.3533 N-N= 2.176633515507D+02 E-N=-9.735435222678D+02 KE= 2.312811010329D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|21-Mar-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.1189086312,1.6058925 141,-0.0043157815|H,-1.3264005061,2.0125318109,0.6189989216|H,-2.01477 39656,2.0425810899,-0.9913827674|C,-3.4882133319,2.0215247394,0.599597 4813|H,-3.5920256347,3.0993253278,0.5073387|H,-4.2845600708,1.56044293 07,0.0273303068|C,-1.9784087267,0.1066068375,-0.0929821404|H,-2.072017 0161,-0.4236689905,0.8375175688|C,-3.6002759389,1.6382034,2.0550566622 |H,-2.8880221161,2.1097385367,2.7114305819|C,-1.7734200573,-0.55887816 13,-1.2100167929|H,-1.6887492356,-1.6289353474,-1.2231313233|H,-1.6801 027218,-0.0627636428,-2.1588962969|C,-4.4786362249,0.7903377141,2.5476 914881|H,-4.5112477898,0.5526799159,3.5939945064|H,-5.2039606323,0.300 832705,1.9241777854||Version=IA32W-G03RevE.01|State=1-A|HF=-231.692661 2|RMSD=3.044e-009|RMSF=5.727e-006|Thermal=0.|Dipole=0.0043569,0.131077 9,0.0274546|PG=C01 [X(C6H10)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 18:43:55 2011.