Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1444.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=guache_1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-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 0.5126 0.57427 1.02193 H 0.45504 1.07611 1.98516 H 1.51587 0.1622 0.95783 C -0.5126 -0.57427 1.02193 H -1.51587 -0.1622 0.95783 H -0.45504 -1.07611 1.98516 C 0.33988 1.63167 -0.04893 H 1.04841 2.44041 0.01576 C -0.57317 1.66089 -0.99595 H -0.62089 2.4726 -1.69693 H -1.29563 0.87959 -1.12511 C -0.33988 -1.63167 -0.04893 H -1.04841 -2.44041 0.01576 C 0.57317 -1.66089 -0.99595 H 1.29563 -0.87959 -1.12511 H 0.62089 -2.4726 -1.69693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.0865 estimate D2E/DX2 ! ! R3 R(1,4) 1.5395 estimate D2E/DX2 ! ! R4 R(1,7) 1.5148 estimate D2E/DX2 ! ! R5 R(4,5) 1.0865 estimate D2E/DX2 ! ! R6 R(4,6) 1.0876 estimate D2E/DX2 ! ! R7 R(4,12) 1.5148 estimate D2E/DX2 ! ! R8 R(7,8) 1.0772 estimate D2E/DX2 ! ! R9 R(7,9) 1.3158 estimate D2E/DX2 ! ! R10 R(9,10) 1.0736 estimate D2E/DX2 ! ! R11 R(9,11) 1.0719 estimate D2E/DX2 ! ! R12 R(12,13) 1.0772 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.0719 estimate D2E/DX2 ! ! R15 R(14,16) 1.0736 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0276 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.9978 estimate D2E/DX2 ! ! A3 A(2,1,7) 107.3345 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3884 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.1668 estimate D2E/DX2 ! ! A6 A(4,1,7) 116.4126 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.3884 estimate D2E/DX2 ! ! A8 A(1,4,6) 107.9978 estimate D2E/DX2 ! ! A9 A(1,4,12) 116.4126 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.0276 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.1668 estimate D2E/DX2 ! ! A12 A(6,4,12) 107.3345 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.9938 estimate D2E/DX2 ! ! A14 A(1,7,9) 127.1142 estimate D2E/DX2 ! ! A15 A(8,7,9) 118.8812 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.1698 estimate D2E/DX2 ! ! A17 A(7,9,11) 122.5618 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.2609 estimate D2E/DX2 ! ! A19 A(4,12,13) 113.9938 estimate D2E/DX2 ! ! A20 A(4,12,14) 127.1142 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8812 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5618 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1698 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2609 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 72.2048 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -42.7619 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -163.5025 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -172.8284 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 72.2048 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -48.5357 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -48.5357 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -163.5025 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 75.757 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 56.1353 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -122.6471 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -58.3653 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 122.8523 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 177.2286 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -1.5538 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 177.2286 estimate D2E/DX2 ! ! D17 D(1,4,12,14) -1.5538 estimate D2E/DX2 ! ! D18 D(5,4,12,13) -58.3653 estimate D2E/DX2 ! ! D19 D(5,4,12,14) 122.8523 estimate D2E/DX2 ! ! D20 D(6,4,12,13) 56.1353 estimate D2E/DX2 ! ! D21 D(6,4,12,14) -122.6471 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 178.6683 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -2.3675 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.0613 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 178.9029 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -2.3675 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 178.6683 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.9029 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0613 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 0.512596 0.574266 1.021926 2 1 0 0.455043 1.076107 1.985162 3 1 0 1.515870 0.162204 0.957827 4 6 0 -0.512596 -0.574266 1.021926 5 1 0 -1.515870 -0.162204 0.957827 6 1 0 -0.455043 -1.076107 1.985162 7 6 0 0.339876 1.631674 -0.048933 8 1 0 1.048412 2.440409 0.015759 9 6 0 -0.573170 1.660891 -0.995947 10 1 0 -0.620887 2.472600 -1.696928 11 1 0 -1.295627 0.879585 -1.125109 12 6 0 -0.339876 -1.631674 -0.048933 13 1 0 -1.048412 -2.440409 0.015759 14 6 0 0.573170 -1.660891 -0.995947 15 1 0 1.295627 -0.879585 -1.125109 16 1 0 0.620887 -2.472600 -1.696928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087649 0.000000 3 H 1.086491 1.736661 0.000000 4 C 1.539527 2.141933 2.158974 0.000000 5 H 2.158974 2.544273 3.049047 1.086491 0.000000 6 H 2.141933 2.336724 2.544273 1.087649 1.736661 7 C 1.514821 2.111743 2.134448 2.596077 2.770443 8 H 2.186769 2.468189 2.509228 3.540816 3.773146 9 C 2.536031 3.207211 3.229146 3.011878 2.833654 10 H 3.504372 4.082353 4.117206 4.085008 3.845895 11 H 2.823588 3.574528 3.571803 2.708612 2.339328 12 C 2.596077 3.478723 2.770443 1.514821 2.134448 13 H 3.540816 4.301721 3.773146 2.186769 2.509228 14 C 3.011878 4.048719 2.833654 2.536031 3.229146 15 H 2.708612 3.768966 2.339328 2.823588 3.571803 16 H 4.085008 5.116504 3.845895 3.504372 4.117206 6 7 8 9 10 6 H 0.000000 7 C 3.478723 0.000000 8 H 4.301721 1.077154 0.000000 9 C 4.048719 1.315805 2.064152 0.000000 10 H 5.116504 2.084733 2.391839 1.073556 0.000000 11 H 3.768966 2.097299 3.038465 1.071945 1.822072 12 C 2.111743 3.333392 4.302719 3.433984 4.431695 13 H 2.468189 4.302719 5.312161 4.250890 5.220511 14 C 3.207211 3.433984 4.250890 3.514019 4.359231 15 H 3.574528 2.894484 3.519241 3.156438 3.903479 16 H 4.082353 4.431695 5.220511 4.359231 5.098727 11 12 13 14 15 11 H 0.000000 12 C 2.894484 0.000000 13 H 3.519241 1.077154 0.000000 14 C 3.156438 1.315805 2.064152 0.000000 15 H 3.131976 2.097299 3.038465 1.071945 0.000000 16 H 3.903479 2.084733 2.391839 1.073556 1.822072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271133 0.720432 1.021970 2 1 0 0.036553 1.167790 1.985206 3 1 0 1.355494 0.697716 0.957871 4 6 0 -0.271133 -0.720432 1.021970 5 1 0 -1.355494 -0.697716 0.957871 6 1 0 -0.036553 -1.167790 1.985206 7 6 0 -0.271133 1.644495 -0.048889 8 1 0 0.098250 2.654263 0.015803 9 6 0 -1.133329 1.342627 -0.995903 10 1 0 -1.470431 2.082567 -1.696884 11 1 0 -1.525585 0.353426 -1.125065 12 6 0 0.271133 -1.644495 -0.048889 13 1 0 -0.098250 -2.654263 0.015803 14 6 0 1.133329 -1.342627 -0.995903 15 1 0 1.525585 -0.353426 -1.125065 16 1 0 1.470431 -2.082567 -1.696884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945526 2.5959572 2.1655033 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7602246691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716077 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.17048 -11.16871 -11.16846 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09937 -1.04289 -0.97393 -0.88534 Alpha occ. eigenvalues -- -0.76330 -0.72000 -0.65808 -0.64874 -0.59781 Alpha occ. eigenvalues -- -0.58971 -0.54561 -0.53766 -0.49744 -0.47444 Alpha occ. eigenvalues -- -0.45864 -0.36994 -0.34768 Alpha virt. eigenvalues -- 0.19447 0.19970 0.26775 0.29717 0.31369 Alpha virt. eigenvalues -- 0.32280 0.34369 0.36166 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39063 0.39235 0.40761 0.51504 0.52364 Alpha virt. eigenvalues -- 0.58871 0.64706 0.85310 0.90946 0.91951 Alpha virt. eigenvalues -- 0.94938 0.99228 1.03981 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09168 1.09409 1.11293 1.11755 1.15046 Alpha virt. eigenvalues -- 1.19440 1.21589 1.33703 1.33743 1.36437 Alpha virt. eigenvalues -- 1.37467 1.38142 1.40892 1.42917 1.43966 Alpha virt. eigenvalues -- 1.44885 1.48459 1.51472 1.63179 1.65941 Alpha virt. eigenvalues -- 1.70905 1.78138 1.99487 2.04427 2.26742 Alpha virt. eigenvalues -- 2.65512 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429477 0.390260 0.382887 0.257473 -0.042184 -0.041923 2 H 0.390260 0.506652 -0.028477 -0.041923 -0.001061 -0.003285 3 H 0.382887 -0.028477 0.509715 -0.042184 0.003380 -0.001061 4 C 0.257473 -0.041923 -0.042184 5.429477 0.382887 0.390260 5 H -0.042184 -0.001061 0.003380 0.382887 0.509715 -0.028477 6 H -0.041923 -0.003285 -0.001061 0.390260 -0.028477 0.506652 7 C 0.268266 -0.050655 -0.048629 -0.072093 -0.002278 0.003269 8 H -0.042424 -0.000820 -0.000362 0.002272 0.000023 -0.000028 9 C -0.069808 0.001053 0.000877 -0.003162 0.002152 -0.000034 10 H 0.002537 -0.000058 -0.000053 0.000014 -0.000044 0.000000 11 H -0.002899 0.000025 0.000042 -0.001318 0.000036 0.000093 12 C -0.072093 0.003269 -0.002278 0.268266 -0.048629 -0.050655 13 H 0.002272 -0.000028 0.000023 -0.042424 -0.000362 -0.000820 14 C -0.003162 -0.000034 0.002152 -0.069808 0.000877 0.001053 15 H -0.001318 0.000093 0.000036 -0.002899 0.000042 0.000025 16 H 0.000014 0.000000 -0.000044 0.002537 -0.000053 -0.000058 7 8 9 10 11 12 1 C 0.268266 -0.042424 -0.069808 0.002537 -0.002899 -0.072093 2 H -0.050655 -0.000820 0.001053 -0.000058 0.000025 0.003269 3 H -0.048629 -0.000362 0.000877 -0.000053 0.000042 -0.002278 4 C -0.072093 0.002272 -0.003162 0.000014 -0.001318 0.268266 5 H -0.002278 0.000023 0.002152 -0.000044 0.000036 -0.048629 6 H 0.003269 -0.000028 -0.000034 0.000000 0.000093 -0.050655 7 C 5.255882 0.403812 0.548264 -0.052368 -0.049631 0.003951 8 H 0.403812 0.465900 -0.044981 -0.002728 0.002265 -0.000068 9 C 0.548264 -0.044981 5.202867 0.397011 0.396642 -0.001532 10 H -0.052368 -0.002728 0.397011 0.468712 -0.021461 0.000007 11 H -0.049631 0.002265 0.396642 -0.021461 0.455051 0.001308 12 C 0.003951 -0.000068 -0.001532 0.000007 0.001308 5.255882 13 H -0.000068 0.000000 0.000024 0.000000 0.000027 0.403812 14 C -0.001532 0.000024 -0.002593 0.000034 0.001269 0.548264 15 H 0.001308 0.000027 0.001269 0.000010 0.000022 -0.049631 16 H 0.000007 0.000000 0.000034 0.000000 0.000010 -0.052368 13 14 15 16 1 C 0.002272 -0.003162 -0.001318 0.000014 2 H -0.000028 -0.000034 0.000093 0.000000 3 H 0.000023 0.002152 0.000036 -0.000044 4 C -0.042424 -0.069808 -0.002899 0.002537 5 H -0.000362 0.000877 0.000042 -0.000053 6 H -0.000820 0.001053 0.000025 -0.000058 7 C -0.000068 -0.001532 0.001308 0.000007 8 H 0.000000 0.000024 0.000027 0.000000 9 C 0.000024 -0.002593 0.001269 0.000034 10 H 0.000000 0.000034 0.000010 0.000000 11 H 0.000027 0.001269 0.000022 0.000010 12 C 0.403812 0.548264 -0.049631 -0.052368 13 H 0.465900 -0.044981 0.002265 -0.002728 14 C -0.044981 5.202867 0.396642 0.397011 15 H 0.002265 0.396642 0.455051 -0.021461 16 H -0.002728 0.397011 -0.021461 0.468712 Mulliken charges: 1 1 C -0.457375 2 H 0.224990 3 H 0.223978 4 C -0.457375 5 H 0.223978 6 H 0.224990 7 C -0.207503 8 H 0.217088 9 C -0.428083 10 H 0.208386 11 H 0.218520 12 C -0.207503 13 H 0.217088 14 C -0.428083 15 H 0.218520 16 H 0.208386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008408 4 C -0.008408 7 C 0.009585 9 C -0.001177 12 C 0.009585 14 C -0.001177 Electronic spatial extent (au): = 655.0361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9734 YY= -37.2182 ZZ= -38.4507 XY= 1.6608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4259 YY= 1.3292 ZZ= 0.0967 XY= 1.6608 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3651 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3564 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1941 XYZ= 3.9486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2439 YYYY= -444.0780 ZZZZ= -243.1845 XXXY= 75.6933 XXXZ= 0.0000 YYYX= 72.1073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0775 XXZZ= -67.5364 YYZZ= -113.3475 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9693 N-N= 2.237602246691D+02 E-N=-9.857780043668D+02 KE= 2.312697877704D+02 Symmetry A KE= 1.167384290935D+02 Symmetry B KE= 1.145313586769D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021945 -0.000114390 -0.000039645 2 1 -0.000014317 -0.000006250 -0.000004795 3 1 0.000025721 0.000002608 0.000014189 4 6 0.000021945 0.000114390 -0.000039645 5 1 -0.000025721 -0.000002608 0.000014189 6 1 0.000014317 0.000006250 -0.000004795 7 6 -0.000043422 0.000035370 0.000078637 8 1 0.000013423 -0.000016557 -0.000013160 9 6 0.000023515 -0.000026689 -0.000027139 10 1 -0.000010808 -0.000000381 -0.000004980 11 1 -0.000008751 0.000007692 -0.000003107 12 6 0.000043422 -0.000035370 0.000078637 13 1 -0.000013423 0.000016557 -0.000013160 14 6 -0.000023515 0.000026689 -0.000027139 15 1 0.000008751 -0.000007692 -0.000003107 16 1 0.000010808 0.000000381 -0.000004980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114390 RMS 0.000034467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112839 RMS 0.000018267 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00570 0.00570 0.01678 0.01678 Eigenvalues --- 0.03202 0.03202 0.03203 0.03203 0.03621 Eigenvalues --- 0.03621 0.05279 0.05279 0.09944 0.09944 Eigenvalues --- 0.13229 0.13229 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28561 0.30871 0.30871 Eigenvalues --- 0.35086 0.35086 0.35221 0.35221 0.36340 Eigenvalues --- 0.36340 0.36784 0.36784 0.36985 0.36985 Eigenvalues --- 0.62988 0.62988 RFO step: Lambda=-2.76299888D-07 EMin= 2.43082762D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00129323 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.63D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 -0.00001 0.00000 -0.00002 -0.00002 2.05534 R2 2.05317 0.00002 0.00000 0.00006 0.00006 2.05323 R3 2.90928 -0.00011 0.00000 -0.00040 -0.00040 2.90889 R4 2.86260 -0.00002 0.00000 -0.00006 -0.00006 2.86254 R5 2.05317 0.00002 0.00000 0.00006 0.00006 2.05323 R6 2.05536 -0.00001 0.00000 -0.00002 -0.00002 2.05534 R7 2.86260 -0.00002 0.00000 -0.00006 -0.00006 2.86254 R8 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03551 R9 2.48651 0.00002 0.00000 0.00004 0.00004 2.48655 R10 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 R11 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R12 2.03553 0.00000 0.00000 -0.00001 -0.00001 2.03551 R13 2.48651 0.00002 0.00000 0.00004 0.00004 2.48655 R14 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 1.85053 0.00000 0.00000 -0.00002 -0.00002 1.85051 A2 1.88492 -0.00001 0.00000 -0.00023 -0.00023 1.88469 A3 1.87334 0.00001 0.00000 -0.00008 -0.00008 1.87326 A4 1.90919 0.00002 0.00000 0.00026 0.00026 1.90945 A5 1.90532 0.00001 0.00000 0.00016 0.00016 1.90548 A6 2.03178 -0.00002 0.00000 -0.00010 -0.00010 2.03168 A7 1.90919 0.00002 0.00000 0.00026 0.00026 1.90945 A8 1.88492 -0.00001 0.00000 -0.00023 -0.00023 1.88469 A9 2.03178 -0.00002 0.00000 -0.00010 -0.00010 2.03168 A10 1.85053 0.00000 0.00000 -0.00002 -0.00002 1.85051 A11 1.90532 0.00001 0.00000 0.00016 0.00016 1.90548 A12 1.87334 0.00001 0.00000 -0.00008 -0.00008 1.87326 A13 1.98957 0.00000 0.00000 0.00000 0.00000 1.98957 A14 2.21856 -0.00001 0.00000 -0.00002 -0.00002 2.21854 A15 2.07487 0.00001 0.00000 0.00004 0.00004 2.07491 A16 2.11481 0.00001 0.00000 0.00005 0.00005 2.11486 A17 2.13911 0.00001 0.00000 0.00004 0.00004 2.13914 A18 2.02914 -0.00001 0.00000 -0.00009 -0.00009 2.02905 A19 1.98957 0.00000 0.00000 0.00000 0.00000 1.98957 A20 2.21856 -0.00001 0.00000 -0.00002 -0.00002 2.21854 A21 2.07487 0.00001 0.00000 0.00004 0.00004 2.07491 A22 2.13911 0.00001 0.00000 0.00004 0.00004 2.13914 A23 2.11481 0.00001 0.00000 0.00005 0.00005 2.11486 A24 2.02914 -0.00001 0.00000 -0.00009 -0.00009 2.02905 D1 1.26021 -0.00001 0.00000 -0.00132 -0.00132 1.25890 D2 -0.74634 -0.00001 0.00000 -0.00131 -0.00131 -0.74764 D3 -2.85366 0.00000 0.00000 -0.00096 -0.00096 -2.85462 D4 -3.01642 -0.00001 0.00000 -0.00132 -0.00132 -3.01775 D5 1.26021 -0.00001 0.00000 -0.00132 -0.00132 1.25890 D6 -0.84711 0.00000 0.00000 -0.00097 -0.00097 -0.84808 D7 -0.84711 0.00000 0.00000 -0.00097 -0.00097 -0.84808 D8 -2.85366 0.00000 0.00000 -0.00096 -0.00096 -2.85462 D9 1.32221 0.00001 0.00000 -0.00062 -0.00062 1.32159 D10 0.97975 0.00002 0.00000 0.00053 0.00053 0.98027 D11 -2.14060 0.00000 0.00000 -0.00069 -0.00069 -2.14128 D12 -1.01867 0.00001 0.00000 0.00051 0.00051 -1.01816 D13 2.14418 -0.00001 0.00000 -0.00071 -0.00071 2.14347 D14 3.09322 0.00000 0.00000 0.00011 0.00011 3.09333 D15 -0.02712 -0.00002 0.00000 -0.00111 -0.00111 -0.02823 D16 3.09322 0.00000 0.00000 0.00011 0.00011 3.09333 D17 -0.02712 -0.00002 0.00000 -0.00111 -0.00111 -0.02823 D18 -1.01867 0.00001 0.00000 0.00051 0.00051 -1.01816 D19 2.14418 -0.00001 0.00000 -0.00071 -0.00071 2.14347 D20 0.97975 0.00002 0.00000 0.00053 0.00053 0.98027 D21 -2.14060 0.00000 0.00000 -0.00069 -0.00069 -2.14128 D22 3.11835 0.00001 0.00000 0.00054 0.00054 3.11889 D23 -0.04132 0.00002 0.00000 0.00083 0.00083 -0.04049 D24 -0.00107 -0.00001 0.00000 -0.00073 -0.00073 -0.00180 D25 3.12245 0.00000 0.00000 -0.00044 -0.00044 3.12201 D26 -0.04132 0.00002 0.00000 0.00083 0.00083 -0.04049 D27 3.11835 0.00001 0.00000 0.00054 0.00054 3.11889 D28 3.12245 0.00000 0.00000 -0.00044 -0.00044 3.12201 D29 -0.00107 -0.00001 0.00000 -0.00073 -0.00073 -0.00180 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003334 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-1.381461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512500 0.574211 1.022471 2 1 0 0.454280 1.076309 1.985522 3 1 0 1.515961 0.162412 0.959053 4 6 0 -0.512500 -0.574211 1.022471 5 1 0 -1.515961 -0.162412 0.959053 6 1 0 -0.454280 -1.076309 1.985522 7 6 0 0.339857 1.631293 -0.048677 8 1 0 1.048353 2.440067 0.015859 9 6 0 -0.572337 1.659540 -0.996567 10 1 0 -0.619870 2.470836 -1.698046 11 1 0 -1.294450 0.877936 -1.125857 12 6 0 -0.339857 -1.631293 -0.048677 13 1 0 -1.048353 -2.440067 0.015859 14 6 0 0.572337 -1.659540 -0.996567 15 1 0 1.294450 -0.877936 -1.125857 16 1 0 0.619870 -2.470836 -1.698046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087639 0.000000 3 H 1.086524 1.736667 0.000000 4 C 1.539318 2.141576 2.159003 0.000000 5 H 2.159003 2.543603 3.049273 1.086524 0.000000 6 H 2.141576 2.336502 2.543603 1.087639 1.736667 7 C 1.514789 2.111650 2.134561 2.595789 2.770733 8 H 2.186739 2.468265 2.509180 3.540537 3.773357 9 C 2.536005 3.207328 3.229060 3.011600 2.834499 10 H 3.504377 4.082545 4.117131 4.084734 3.846707 11 H 2.823585 3.574645 3.571727 2.708411 2.340565 12 C 2.595789 3.478466 2.770733 1.514789 2.134561 13 H 3.540537 4.301439 3.773357 2.186739 2.509180 14 C 3.011600 4.048661 2.834499 2.536005 3.229060 15 H 2.708411 3.769037 2.340565 2.823585 3.571727 16 H 4.084734 5.116476 3.846707 3.504377 4.117131 6 7 8 9 10 6 H 0.000000 7 C 3.478466 0.000000 8 H 4.301439 1.077148 0.000000 9 C 4.048661 1.315823 2.064186 0.000000 10 H 5.116476 2.084784 2.391941 1.073561 0.000000 11 H 3.769037 2.097337 3.038502 1.071946 1.822029 12 C 2.111650 3.332639 4.302008 3.432510 4.430157 13 H 2.468265 4.302008 5.311487 4.249515 5.219007 14 C 3.207328 3.432510 4.249515 3.510921 4.355850 15 H 3.574645 2.892714 3.517559 3.152838 3.899524 16 H 4.082545 4.430157 5.219007 4.355850 5.094808 11 12 13 14 15 11 H 0.000000 12 C 2.892714 0.000000 13 H 3.517559 1.077148 0.000000 14 C 3.152838 1.315823 2.064186 0.000000 15 H 3.128175 2.097337 3.038502 1.071946 0.000000 16 H 3.899524 2.084784 2.391941 1.073561 1.822029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271048 0.720352 1.022475 2 1 0 0.035744 1.167704 1.985527 3 1 0 1.355489 0.697973 0.959058 4 6 0 -0.271048 -0.720352 1.022475 5 1 0 -1.355489 -0.697973 0.959058 6 1 0 -0.035744 -1.167704 1.985527 7 6 0 -0.271048 1.644127 -0.048672 8 1 0 0.098261 2.653925 0.015864 9 6 0 -1.132094 1.341643 -0.996562 10 1 0 -1.468890 2.081257 -1.698041 11 1 0 -1.523900 0.352279 -1.125853 12 6 0 0.271048 -1.644127 -0.048672 13 1 0 -0.098261 -2.653925 0.015864 14 6 0 1.132094 -1.341643 -0.996562 15 1 0 1.523900 -0.352279 -1.125853 16 1 0 1.468890 -2.081257 -1.698041 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2923289 2.5986285 2.1663512 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7822025467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "guache_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716080 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039283 0.000005544 0.000001838 2 1 0.000008404 0.000006885 0.000009798 3 1 -0.000005086 -0.000000293 -0.000010121 4 6 0.000039283 -0.000005544 0.000001838 5 1 0.000005086 0.000000293 -0.000010121 6 1 -0.000008404 -0.000006885 0.000009798 7 6 0.000034697 -0.000005933 -0.000026008 8 1 -0.000011565 0.000010745 0.000005212 9 6 -0.000009330 0.000013673 0.000015866 10 1 -0.000001308 0.000003270 0.000001165 11 1 0.000001832 0.000006169 0.000002249 12 6 -0.000034697 0.000005933 -0.000026008 13 1 0.000011565 -0.000010745 0.000005212 14 6 0.000009330 -0.000013673 0.000015866 15 1 -0.000001832 -0.000006169 0.000002249 16 1 0.000001308 -0.000003270 0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039283 RMS 0.000013990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056686 RMS 0.000015476 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.87D-09 DEPred=-1.38D-07 R= 2.08D-02 Trust test= 2.08D-02 RLast= 4.52D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00344 0.00570 0.00605 0.01678 0.02266 Eigenvalues --- 0.03023 0.03202 0.03203 0.03205 0.03337 Eigenvalues --- 0.03621 0.05280 0.05319 0.09943 0.09979 Eigenvalues --- 0.13229 0.13550 0.15876 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16033 0.22000 0.22000 Eigenvalues --- 0.22001 0.24125 0.27865 0.30871 0.31353 Eigenvalues --- 0.35086 0.35101 0.35221 0.35289 0.36338 Eigenvalues --- 0.36340 0.36780 0.36784 0.36985 0.37019 Eigenvalues --- 0.62966 0.62988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.82021854D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.50491 0.49509 Iteration 1 RMS(Cart)= 0.00200771 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.62D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05534 0.00001 0.00001 0.00000 0.00001 2.05535 R2 2.05323 0.00000 -0.00003 0.00006 0.00003 2.05326 R3 2.90889 0.00002 0.00020 -0.00037 -0.00017 2.90872 R4 2.86254 0.00002 0.00003 -0.00003 0.00000 2.86254 R5 2.05323 0.00000 -0.00003 0.00006 0.00003 2.05326 R6 2.05534 0.00001 0.00001 0.00000 0.00001 2.05535 R7 2.86254 0.00002 0.00003 -0.00003 0.00000 2.86254 R8 2.03551 0.00000 0.00001 -0.00001 -0.00001 2.03551 R9 2.48655 -0.00001 -0.00002 0.00003 0.00001 2.48656 R10 2.02874 0.00000 0.00000 0.00001 0.00001 2.02874 R11 2.02568 -0.00001 0.00000 -0.00001 -0.00001 2.02568 R12 2.03551 0.00000 0.00001 -0.00001 -0.00001 2.03551 R13 2.48655 -0.00001 -0.00002 0.00003 0.00001 2.48656 R14 2.02568 -0.00001 0.00000 -0.00001 -0.00001 2.02568 R15 2.02874 0.00000 0.00000 0.00001 0.00001 2.02874 A1 1.85051 0.00001 0.00001 -0.00004 -0.00003 1.85048 A2 1.88469 0.00000 0.00011 -0.00022 -0.00011 1.88458 A3 1.87326 -0.00003 0.00004 -0.00019 -0.00015 1.87311 A4 1.90945 -0.00002 -0.00013 0.00021 0.00008 1.90953 A5 1.90548 -0.00001 -0.00008 0.00018 0.00010 1.90558 A6 2.03168 0.00006 0.00005 0.00004 0.00009 2.03177 A7 1.90945 -0.00002 -0.00013 0.00021 0.00008 1.90953 A8 1.88469 0.00000 0.00011 -0.00022 -0.00011 1.88458 A9 2.03168 0.00006 0.00005 0.00004 0.00009 2.03177 A10 1.85051 0.00001 0.00001 -0.00004 -0.00003 1.85048 A11 1.90548 -0.00001 -0.00008 0.00018 0.00010 1.90558 A12 1.87326 -0.00003 0.00004 -0.00019 -0.00015 1.87311 A13 1.98957 0.00000 0.00000 0.00000 0.00000 1.98957 A14 2.21854 0.00001 0.00001 0.00001 0.00002 2.21856 A15 2.07491 -0.00001 -0.00002 0.00000 -0.00002 2.07489 A16 2.11486 0.00000 -0.00003 0.00005 0.00002 2.11489 A17 2.13914 0.00000 -0.00002 0.00004 0.00002 2.13917 A18 2.02905 0.00000 0.00004 -0.00008 -0.00004 2.02901 A19 1.98957 0.00000 0.00000 0.00000 0.00000 1.98957 A20 2.21854 0.00001 0.00001 0.00001 0.00002 2.21856 A21 2.07491 -0.00001 -0.00002 0.00000 -0.00002 2.07489 A22 2.13914 0.00000 -0.00002 0.00004 0.00002 2.13917 A23 2.11486 0.00000 -0.00003 0.00005 0.00002 2.11489 A24 2.02905 0.00000 0.00004 -0.00008 -0.00004 2.02901 D1 1.25890 0.00001 0.00065 0.00124 0.00190 1.26079 D2 -0.74764 0.00001 0.00065 0.00130 0.00195 -0.74570 D3 -2.85462 0.00002 0.00048 0.00169 0.00217 -2.85245 D4 -3.01775 0.00000 0.00066 0.00119 0.00185 -3.01590 D5 1.25890 0.00001 0.00065 0.00124 0.00190 1.26079 D6 -0.84808 0.00001 0.00048 0.00164 0.00212 -0.84596 D7 -0.84808 0.00001 0.00048 0.00164 0.00212 -0.84596 D8 -2.85462 0.00002 0.00048 0.00169 0.00217 -2.85245 D9 1.32159 0.00002 0.00030 0.00208 0.00239 1.32398 D10 0.98027 -0.00001 -0.00026 0.00072 0.00046 0.98074 D11 -2.14128 0.00001 0.00034 0.00004 0.00038 -2.14090 D12 -1.01816 0.00000 -0.00025 0.00078 0.00053 -1.01763 D13 2.14347 0.00002 0.00035 0.00010 0.00045 2.14392 D14 3.09333 0.00000 -0.00005 0.00032 0.00026 3.09359 D15 -0.02823 0.00002 0.00055 -0.00037 0.00018 -0.02805 D16 3.09333 0.00000 -0.00005 0.00032 0.00026 3.09359 D17 -0.02823 0.00002 0.00055 -0.00037 0.00018 -0.02805 D18 -1.01816 0.00000 -0.00025 0.00078 0.00053 -1.01763 D19 2.14347 0.00002 0.00035 0.00010 0.00045 2.14392 D20 0.98027 -0.00001 -0.00026 0.00072 0.00046 0.98074 D21 -2.14128 0.00001 0.00034 0.00004 0.00038 -2.14090 D22 3.11889 -0.00001 -0.00027 0.00022 -0.00005 3.11884 D23 -0.04049 -0.00001 -0.00041 0.00059 0.00018 -0.04031 D24 -0.00180 0.00001 0.00036 -0.00050 -0.00013 -0.00193 D25 3.12201 0.00001 0.00022 -0.00012 0.00010 3.12211 D26 -0.04049 -0.00001 -0.00041 0.00059 0.00018 -0.04031 D27 3.11889 -0.00001 -0.00027 0.00022 -0.00005 3.11884 D28 3.12201 0.00001 0.00022 -0.00012 0.00010 3.12211 D29 -0.00180 0.00001 0.00036 -0.00050 -0.00013 -0.00193 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005040 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-1.366549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512653 0.574014 1.021451 2 1 0 0.455205 1.075431 1.984907 3 1 0 1.515986 0.162014 0.957091 4 6 0 -0.512653 -0.574014 1.021451 5 1 0 -1.515986 -0.162014 0.957091 6 1 0 -0.455205 -1.075431 1.984907 7 6 0 0.339501 1.632067 -0.048655 8 1 0 1.048513 2.440390 0.015812 9 6 0 -0.573594 1.661579 -0.995648 10 1 0 -0.621429 2.473503 -1.696385 11 1 0 -1.296345 0.880550 -1.124816 12 6 0 -0.339501 -1.632067 -0.048655 13 1 0 -1.048513 -2.440390 0.015812 14 6 0 0.573594 -1.661579 -0.995648 15 1 0 1.296345 -0.880550 -1.124816 16 1 0 0.621429 -2.473503 -1.696385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087643 0.000000 3 H 1.086537 1.736662 0.000000 4 C 1.539227 2.141417 2.158994 0.000000 5 H 2.158994 2.544263 3.049238 1.086537 0.000000 6 H 2.141417 2.335606 2.544263 1.087643 1.736662 7 C 1.514789 2.111541 2.134643 2.595782 2.770033 8 H 2.186736 2.468291 2.509090 3.540506 3.772953 9 C 2.536024 3.207134 3.229277 3.011690 2.833158 10 H 3.504402 4.082360 4.117337 4.084828 3.845402 11 H 2.823632 3.574393 3.572091 2.708577 2.338700 12 C 2.595782 3.478143 2.770033 1.514789 2.134643 13 H 3.540506 4.301105 3.772953 2.186736 2.509090 14 C 3.011690 4.048327 2.833158 2.536024 3.229277 15 H 2.708577 3.768787 2.338700 2.823632 3.572091 16 H 4.084828 5.116100 3.845402 3.504402 4.117337 6 7 8 9 10 6 H 0.000000 7 C 3.478143 0.000000 8 H 4.301105 1.077145 0.000000 9 C 4.048327 1.315830 2.064178 0.000000 10 H 5.116100 2.084806 2.391950 1.073565 0.000000 11 H 3.768787 2.097353 3.038502 1.071942 1.822005 12 C 2.111541 3.334009 4.302981 3.435069 4.432855 13 H 2.468291 4.302981 5.312206 4.251441 5.221146 14 C 3.207134 3.435069 4.251441 3.515597 4.360965 15 H 3.574393 2.896017 3.520098 3.158445 3.905665 16 H 4.082360 4.432855 5.221146 4.360965 5.100741 11 12 13 14 15 11 H 0.000000 12 C 2.896017 0.000000 13 H 3.520098 1.077145 0.000000 14 C 3.158445 1.315830 2.064178 0.000000 15 H 3.134247 2.097353 3.038502 1.071942 0.000000 16 H 3.905665 2.084806 2.391950 1.073565 1.822005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271383 0.720178 1.021473 2 1 0 0.037120 1.167213 1.984929 3 1 0 1.355773 0.697382 0.957113 4 6 0 -0.271383 -0.720178 1.021473 5 1 0 -1.355773 -0.697382 0.957113 6 1 0 -0.037120 -1.167213 1.984929 7 6 0 -0.271383 1.644766 -0.048633 8 1 0 0.098741 2.654267 0.015834 9 6 0 -1.133776 1.343282 -0.995626 10 1 0 -1.470956 2.083430 -1.696363 11 1 0 -1.526550 0.354291 -1.124794 12 6 0 0.271383 -1.644766 -0.048633 13 1 0 -0.098741 -2.654267 0.015834 14 6 0 1.133776 -1.343282 -0.995626 15 1 0 1.526550 -0.354291 -1.124794 16 1 0 1.470956 -2.083430 -1.696363 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2965234 2.5946060 2.1651269 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7560371369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "guache_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716036 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017133 0.000059142 0.000032549 2 1 0.000019487 0.000010871 0.000010702 3 1 -0.000021135 0.000013748 -0.000007701 4 6 0.000017133 -0.000059142 0.000032549 5 1 0.000021135 -0.000013748 -0.000007701 6 1 -0.000019487 -0.000010871 0.000010702 7 6 0.000049509 -0.000039105 -0.000065024 8 1 -0.000012599 0.000012477 0.000007933 9 6 0.000001558 0.000007125 0.000024046 10 1 0.000003237 -0.000003036 0.000001658 11 1 0.000000481 -0.000011616 -0.000004164 12 6 -0.000049509 0.000039105 -0.000065024 13 1 0.000012599 -0.000012477 0.000007933 14 6 -0.000001558 -0.000007125 0.000024046 15 1 -0.000000481 0.000011616 -0.000004164 16 1 -0.000003237 0.000003036 0.000001658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065024 RMS 0.000025455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052654 RMS 0.000016592 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.44D-08 DEPred=-1.37D-07 R=-3.25D-01 Trust test=-3.25D-01 RLast= 6.37D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.00461 0.00570 0.00971 0.01678 0.02173 Eigenvalues --- 0.03159 0.03202 0.03203 0.03206 0.03620 Eigenvalues --- 0.04595 0.05280 0.05340 0.09944 0.10162 Eigenvalues --- 0.13229 0.13520 0.15710 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16064 0.22000 0.22001 Eigenvalues --- 0.22060 0.25603 0.26219 0.30871 0.31293 Eigenvalues --- 0.35086 0.35111 0.35221 0.35619 0.36334 Eigenvalues --- 0.36340 0.36782 0.36784 0.36985 0.37076 Eigenvalues --- 0.62988 0.63085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.01502643D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.28201 0.36915 0.34884 Iteration 1 RMS(Cart)= 0.00100350 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.14D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05535 0.00001 0.00000 0.00002 0.00002 2.05536 R2 2.05326 -0.00002 -0.00004 0.00000 -0.00004 2.05322 R3 2.90872 0.00005 0.00026 -0.00008 0.00018 2.90889 R4 2.86254 0.00000 0.00002 0.00000 0.00002 2.86255 R5 2.05326 -0.00002 -0.00004 0.00000 -0.00004 2.05322 R6 2.05535 0.00001 0.00000 0.00002 0.00002 2.05536 R7 2.86254 0.00000 0.00002 0.00000 0.00002 2.86255 R8 2.03551 0.00000 0.00001 0.00000 0.00001 2.03551 R9 2.48656 -0.00002 -0.00002 0.00000 -0.00002 2.48654 R10 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 R11 2.02568 0.00001 0.00000 0.00000 0.00001 2.02568 R12 2.03551 0.00000 0.00001 0.00000 0.00001 2.03551 R13 2.48656 -0.00002 -0.00002 0.00000 -0.00002 2.48654 R14 2.02568 0.00001 0.00000 0.00000 0.00001 2.02568 R15 2.02874 0.00000 -0.00001 0.00000 -0.00001 2.02874 A1 1.85048 -0.00001 0.00003 -0.00003 0.00000 1.85048 A2 1.88458 0.00002 0.00016 0.00001 0.00017 1.88475 A3 1.87311 0.00002 0.00013 -0.00001 0.00013 1.87324 A4 1.90953 0.00001 -0.00015 0.00003 -0.00012 1.90941 A5 1.90558 -0.00002 -0.00013 -0.00004 -0.00017 1.90541 A6 2.03177 -0.00003 -0.00003 0.00003 0.00000 2.03177 A7 1.90953 0.00001 -0.00015 0.00003 -0.00012 1.90941 A8 1.88458 0.00002 0.00016 0.00001 0.00017 1.88475 A9 2.03177 -0.00003 -0.00003 0.00003 0.00000 2.03177 A10 1.85048 -0.00001 0.00003 -0.00003 0.00000 1.85048 A11 1.90558 -0.00002 -0.00013 -0.00004 -0.00017 1.90541 A12 1.87311 0.00002 0.00013 -0.00001 0.00013 1.87324 A13 1.98957 0.00002 0.00000 0.00002 0.00002 1.98959 A14 2.21856 -0.00002 -0.00001 -0.00001 -0.00002 2.21854 A15 2.07489 0.00001 0.00000 -0.00001 -0.00001 2.07488 A16 2.11489 0.00000 -0.00003 0.00002 -0.00002 2.11487 A17 2.13917 0.00000 -0.00003 0.00001 -0.00002 2.13915 A18 2.02901 0.00000 0.00006 -0.00003 0.00003 2.02904 A19 1.98957 0.00002 0.00000 0.00002 0.00002 1.98959 A20 2.21856 -0.00002 -0.00001 -0.00001 -0.00002 2.21854 A21 2.07489 0.00001 0.00000 -0.00001 -0.00001 2.07488 A22 2.13917 0.00000 -0.00003 0.00001 -0.00002 2.13915 A23 2.11489 0.00000 -0.00003 0.00002 -0.00002 2.11487 A24 2.02901 0.00000 0.00006 -0.00003 0.00003 2.02904 D1 1.26079 0.00001 -0.00090 0.00000 -0.00090 1.25989 D2 -0.74570 0.00000 -0.00094 0.00001 -0.00093 -0.74663 D3 -2.85245 -0.00003 -0.00122 -0.00001 -0.00123 -2.85368 D4 -3.01590 0.00001 -0.00086 -0.00001 -0.00087 -3.01678 D5 1.26079 0.00001 -0.00090 0.00000 -0.00090 1.25989 D6 -0.84596 -0.00002 -0.00118 -0.00002 -0.00120 -0.84716 D7 -0.84596 -0.00002 -0.00118 -0.00002 -0.00120 -0.84716 D8 -2.85245 -0.00003 -0.00122 -0.00001 -0.00123 -2.85368 D9 1.32398 -0.00005 -0.00150 -0.00003 -0.00153 1.32245 D10 0.98074 -0.00002 -0.00052 -0.00009 -0.00061 0.98013 D11 -2.14090 -0.00001 -0.00003 -0.00003 -0.00007 -2.14097 D12 -1.01763 -0.00001 -0.00056 -0.00003 -0.00059 -1.01822 D13 2.14392 -0.00001 -0.00007 0.00002 -0.00005 2.14387 D14 3.09359 0.00000 -0.00023 -0.00006 -0.00028 3.09331 D15 -0.02805 0.00001 0.00026 0.00000 0.00025 -0.02779 D16 3.09359 0.00000 -0.00023 -0.00006 -0.00028 3.09331 D17 -0.02805 0.00001 0.00026 0.00000 0.00025 -0.02779 D18 -1.01763 -0.00001 -0.00056 -0.00003 -0.00059 -1.01822 D19 2.14392 -0.00001 -0.00007 0.00002 -0.00005 2.14387 D20 0.98074 -0.00002 -0.00052 -0.00009 -0.00061 0.98013 D21 -2.14090 -0.00001 -0.00003 -0.00003 -0.00007 -2.14097 D22 3.11884 0.00000 -0.00015 -0.00008 -0.00023 3.11861 D23 -0.04031 -0.00001 -0.00042 0.00002 -0.00040 -0.04071 D24 -0.00193 0.00001 0.00035 -0.00002 0.00033 -0.00160 D25 3.12211 0.00000 0.00008 0.00008 0.00016 3.12226 D26 -0.04031 -0.00001 -0.00042 0.00002 -0.00040 -0.04071 D27 3.11884 0.00000 -0.00015 -0.00008 -0.00023 3.11861 D28 3.12211 0.00000 0.00008 0.00008 0.00016 3.12226 D29 -0.00193 0.00001 0.00035 -0.00002 0.00033 -0.00160 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-1.355284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512557 0.574162 1.021990 2 1 0 0.454799 1.075988 1.985225 3 1 0 1.515933 0.162251 0.958075 4 6 0 -0.512557 -0.574162 1.021990 5 1 0 -1.515933 -0.162251 0.958075 6 1 0 -0.454799 -1.075988 1.985225 7 6 0 0.339783 1.631639 -0.048760 8 1 0 1.048398 2.440302 0.015850 9 6 0 -0.572943 1.660579 -0.996111 10 1 0 -0.620670 2.472225 -1.697173 11 1 0 -1.295369 0.879255 -1.125338 12 6 0 -0.339783 -1.631639 -0.048760 13 1 0 -1.048398 -2.440302 0.015850 14 6 0 0.572943 -1.660579 -0.996111 15 1 0 1.295369 -0.879255 -1.125338 16 1 0 0.620670 -2.472225 -1.697173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087652 0.000000 3 H 1.086517 1.736651 0.000000 4 C 1.539321 2.141634 2.158973 0.000000 5 H 2.158973 2.544024 3.049183 1.086517 0.000000 6 H 2.141634 2.336315 2.544024 1.087652 1.736651 7 C 1.514798 2.111652 2.134513 2.595871 2.770459 8 H 2.186760 2.468228 2.509162 3.540607 3.773177 9 C 2.536009 3.207236 3.229123 3.011718 2.833864 10 H 3.504382 4.082422 4.117207 4.084851 3.846076 11 H 2.823596 3.574548 3.571852 2.708548 2.339656 12 C 2.595871 3.478462 2.770459 1.514798 2.134513 13 H 3.540607 4.301434 3.773177 2.186760 2.509162 14 C 3.011718 4.048595 2.833864 2.536009 3.229123 15 H 2.708548 3.768970 2.339656 2.823596 3.571852 16 H 4.084851 5.116384 3.846076 3.504382 4.117207 6 7 8 9 10 6 H 0.000000 7 C 3.478462 0.000000 8 H 4.301434 1.077148 0.000000 9 C 4.048595 1.315819 2.064166 0.000000 10 H 5.116384 2.084783 2.391915 1.073562 0.000000 11 H 3.768970 2.097337 3.038490 1.071945 1.822023 12 C 2.111652 3.333285 4.302549 3.433735 4.431462 13 H 2.468228 4.302549 5.311954 4.250571 5.220185 14 C 3.207236 3.433735 4.250571 3.513281 4.358471 15 H 3.574548 2.894262 3.518915 3.155637 3.902643 16 H 4.082422 4.431462 5.220185 4.358471 5.097893 11 12 13 14 15 11 H 0.000000 12 C 2.894262 0.000000 13 H 3.518915 1.077148 0.000000 14 C 3.155637 1.315819 2.064166 0.000000 15 H 3.131180 2.097337 3.038490 1.071945 0.000000 16 H 3.902643 2.084783 2.391915 1.073562 1.822023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271157 0.720313 1.022018 2 1 0 0.036404 1.167590 1.985253 3 1 0 1.355557 0.697742 0.958103 4 6 0 -0.271157 -0.720313 1.022018 5 1 0 -1.355557 -0.697742 0.958103 6 1 0 -0.036404 -1.167590 1.985253 7 6 0 -0.271157 1.644436 -0.048732 8 1 0 0.098357 2.654155 0.015879 9 6 0 -1.132964 1.342452 -0.996083 10 1 0 -1.470030 2.082340 -1.697145 11 1 0 -1.525215 0.353258 -1.125309 12 6 0 0.271157 -1.644436 -0.048732 13 1 0 -0.098357 -2.654155 0.015879 14 6 0 1.132964 -1.342452 -0.996083 15 1 0 1.525215 -0.353258 -1.125309 16 1 0 1.470030 -2.082340 -1.697145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943184 2.5965929 2.1657110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7677730255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "guache_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687716169 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004893 -0.000002340 0.000000091 2 1 0.000001659 0.000001446 0.000000155 3 1 0.000000602 -0.000000201 0.000000178 4 6 0.000004893 0.000002340 0.000000091 5 1 -0.000000602 0.000000201 0.000000178 6 1 -0.000001659 -0.000001446 0.000000155 7 6 0.000000712 0.000001219 -0.000002112 8 1 -0.000000190 -0.000000197 0.000000005 9 6 -0.000001691 0.000002374 0.000004025 10 1 0.000000932 -0.000000938 -0.000001304 11 1 0.000000638 -0.000000964 -0.000001039 12 6 -0.000000712 -0.000001219 -0.000002112 13 1 0.000000190 0.000000197 0.000000005 14 6 0.000001691 -0.000002374 0.000004025 15 1 -0.000000638 0.000000964 -0.000001039 16 1 -0.000000932 0.000000938 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001727 RMS 0.000000803 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.33D-07 DEPred=-1.36D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 3.77D-03 DXMaxT set to 7.50D-02 ITU= 0 -1 -1 0 Eigenvalues --- 0.00461 0.00570 0.00980 0.01678 0.02337 Eigenvalues --- 0.03202 0.03203 0.03204 0.03237 0.03620 Eigenvalues --- 0.04712 0.05279 0.05301 0.09944 0.09973 Eigenvalues --- 0.13229 0.13708 0.15827 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16067 0.22000 0.22001 Eigenvalues --- 0.22014 0.25755 0.27891 0.30871 0.31406 Eigenvalues --- 0.35084 0.35086 0.35221 0.35701 0.36339 Eigenvalues --- 0.36340 0.36784 0.36784 0.36985 0.37072 Eigenvalues --- 0.62988 0.63131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86450 0.03212 0.04590 0.05748 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R2 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R3 2.90889 0.00000 0.00002 -0.00002 0.00000 2.90889 R4 2.86255 0.00000 0.00000 0.00000 0.00000 2.86256 R5 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R6 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R7 2.86255 0.00000 0.00000 0.00000 0.00000 2.86256 R8 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R9 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R10 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R11 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R12 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R14 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 1.85048 0.00000 0.00000 -0.00001 -0.00001 1.85047 A2 1.88475 0.00000 0.00000 0.00002 0.00002 1.88477 A3 1.87324 0.00000 0.00000 -0.00001 0.00000 1.87324 A4 1.90941 0.00000 -0.00001 0.00000 -0.00001 1.90940 A5 1.90541 0.00000 0.00000 -0.00001 0.00000 1.90541 A6 2.03177 0.00000 0.00000 0.00001 0.00000 2.03177 A7 1.90941 0.00000 -0.00001 0.00000 -0.00001 1.90940 A8 1.88475 0.00000 0.00000 0.00002 0.00002 1.88477 A9 2.03177 0.00000 0.00000 0.00001 0.00000 2.03177 A10 1.85048 0.00000 0.00000 -0.00001 -0.00001 1.85047 A11 1.90541 0.00000 0.00000 -0.00001 0.00000 1.90541 A12 1.87324 0.00000 0.00000 -0.00001 0.00000 1.87324 A13 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A14 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A15 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A16 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A17 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A18 2.02904 0.00000 0.00000 -0.00001 0.00000 2.02904 A19 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A20 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A21 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A22 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A23 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A24 2.02904 0.00000 0.00000 -0.00001 0.00000 2.02904 D1 1.25989 0.00000 0.00000 0.00001 0.00002 1.25991 D2 -0.74663 0.00000 0.00000 0.00002 0.00002 -0.74661 D3 -2.85368 0.00000 0.00000 0.00001 0.00001 -2.85367 D4 -3.01678 0.00000 0.00000 0.00001 0.00001 -3.01676 D5 1.25989 0.00000 0.00000 0.00001 0.00002 1.25991 D6 -0.84716 0.00000 0.00000 0.00001 0.00001 -0.84716 D7 -0.84716 0.00000 0.00000 0.00001 0.00001 -0.84716 D8 -2.85368 0.00000 0.00000 0.00001 0.00001 -2.85367 D9 1.32245 0.00000 0.00000 0.00000 0.00000 1.32245 D10 0.98013 0.00000 0.00000 -0.00001 -0.00001 0.98012 D11 -2.14097 0.00000 0.00001 -0.00002 -0.00001 -2.14098 D12 -1.01822 0.00000 0.00000 0.00001 0.00001 -1.01821 D13 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 D14 3.09331 0.00000 0.00001 0.00001 0.00001 3.09332 D15 -0.02779 0.00000 0.00001 0.00000 0.00001 -0.02778 D16 3.09331 0.00000 0.00001 0.00001 0.00001 3.09332 D17 -0.02779 0.00000 0.00001 0.00000 0.00001 -0.02778 D18 -1.01822 0.00000 0.00000 0.00001 0.00001 -1.01821 D19 2.14387 0.00000 0.00000 0.00000 0.00000 2.14387 D20 0.98013 0.00000 0.00000 -0.00001 -0.00001 0.98012 D21 -2.14097 0.00000 0.00001 -0.00002 -0.00001 -2.14098 D22 3.11861 0.00000 0.00001 0.00004 0.00005 3.11865 D23 -0.04071 0.00000 -0.00001 -0.00002 -0.00003 -0.04074 D24 -0.00160 0.00000 0.00001 0.00003 0.00004 -0.00156 D25 3.12226 0.00000 -0.00001 -0.00003 -0.00004 3.12223 D26 -0.04071 0.00000 -0.00001 -0.00002 -0.00003 -0.04074 D27 3.11861 0.00000 0.00001 0.00004 0.00005 3.11865 D28 3.12226 0.00000 -0.00001 -0.00003 -0.00004 3.12223 D29 -0.00160 0.00000 0.00001 0.00003 0.00004 -0.00156 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.651242D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5393 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5148 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0771 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0719 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0248 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9885 -DE/DX = 0.0 ! ! A3 A(2,1,7) 107.3287 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4011 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.172 -DE/DX = 0.0 ! ! A6 A(4,1,7) 116.4118 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4011 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.9885 -DE/DX = 0.0 ! ! A9 A(1,4,12) 116.4118 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0248 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.172 -DE/DX = 0.0 ! ! A12 A(6,4,12) 107.3287 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9952 -DE/DX = 0.0 ! ! A14 A(1,7,9) 127.113 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8818 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.173 -DE/DX = 0.0 ! ! A17 A(7,9,11) 122.5643 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2555 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.9952 -DE/DX = 0.0 ! ! A20 A(4,12,14) 127.113 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8818 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5643 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.173 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2555 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 72.1864 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -42.7785 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -163.5039 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -172.8487 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 72.1864 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -48.5389 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -48.5389 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -163.5039 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) 75.7708 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 56.1572 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -122.6685 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -58.3396 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 122.8346 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 177.2335 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -1.5923 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) 177.2335 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) -1.5923 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) -58.3396 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) 122.8346 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 56.1572 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -122.6685 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) 178.6829 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) -2.3326 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.0919 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 178.8926 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -2.3326 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 178.6829 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8926 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512557 0.574162 1.021990 2 1 0 0.454799 1.075988 1.985225 3 1 0 1.515933 0.162251 0.958075 4 6 0 -0.512557 -0.574162 1.021990 5 1 0 -1.515933 -0.162251 0.958075 6 1 0 -0.454799 -1.075988 1.985225 7 6 0 0.339783 1.631639 -0.048760 8 1 0 1.048398 2.440302 0.015850 9 6 0 -0.572943 1.660579 -0.996111 10 1 0 -0.620670 2.472225 -1.697173 11 1 0 -1.295369 0.879255 -1.125338 12 6 0 -0.339783 -1.631639 -0.048760 13 1 0 -1.048398 -2.440302 0.015850 14 6 0 0.572943 -1.660579 -0.996111 15 1 0 1.295369 -0.879255 -1.125338 16 1 0 0.620670 -2.472225 -1.697173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087652 0.000000 3 H 1.086517 1.736651 0.000000 4 C 1.539321 2.141634 2.158973 0.000000 5 H 2.158973 2.544024 3.049183 1.086517 0.000000 6 H 2.141634 2.336315 2.544024 1.087652 1.736651 7 C 1.514798 2.111652 2.134513 2.595871 2.770459 8 H 2.186760 2.468228 2.509162 3.540607 3.773177 9 C 2.536009 3.207236 3.229123 3.011718 2.833864 10 H 3.504382 4.082422 4.117207 4.084851 3.846076 11 H 2.823596 3.574548 3.571852 2.708548 2.339656 12 C 2.595871 3.478462 2.770459 1.514798 2.134513 13 H 3.540607 4.301434 3.773177 2.186760 2.509162 14 C 3.011718 4.048595 2.833864 2.536009 3.229123 15 H 2.708548 3.768970 2.339656 2.823596 3.571852 16 H 4.084851 5.116384 3.846076 3.504382 4.117207 6 7 8 9 10 6 H 0.000000 7 C 3.478462 0.000000 8 H 4.301434 1.077148 0.000000 9 C 4.048595 1.315819 2.064166 0.000000 10 H 5.116384 2.084783 2.391915 1.073562 0.000000 11 H 3.768970 2.097337 3.038490 1.071945 1.822023 12 C 2.111652 3.333285 4.302549 3.433735 4.431462 13 H 2.468228 4.302549 5.311954 4.250571 5.220185 14 C 3.207236 3.433735 4.250571 3.513281 4.358471 15 H 3.574548 2.894262 3.518915 3.155637 3.902643 16 H 4.082422 4.431462 5.220185 4.358471 5.097893 11 12 13 14 15 11 H 0.000000 12 C 2.894262 0.000000 13 H 3.518915 1.077148 0.000000 14 C 3.155637 1.315819 2.064166 0.000000 15 H 3.131180 2.097337 3.038490 1.071945 0.000000 16 H 3.902643 2.084783 2.391915 1.073562 1.822023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271157 0.720313 1.022018 2 1 0 0.036404 1.167590 1.985253 3 1 0 1.355557 0.697742 0.958103 4 6 0 -0.271157 -0.720313 1.022018 5 1 0 -1.355557 -0.697742 0.958103 6 1 0 -0.036404 -1.167590 1.985253 7 6 0 -0.271157 1.644436 -0.048732 8 1 0 0.098357 2.654155 0.015879 9 6 0 -1.132964 1.342452 -0.996083 10 1 0 -1.470030 2.082340 -1.697145 11 1 0 -1.525215 0.353258 -1.125309 12 6 0 0.271157 -1.644436 -0.048732 13 1 0 -0.098357 -2.654155 0.015879 14 6 0 1.132964 -1.342452 -0.996083 15 1 0 1.525215 -0.353258 -1.125309 16 1 0 1.470030 -2.082340 -1.697145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943184 2.5965929 2.1657110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03981 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09405 1.11296 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51476 1.63183 1.65934 Alpha virt. eigenvalues -- 1.70903 1.78140 1.99485 2.04427 2.26752 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429628 0.390267 0.382909 0.257385 -0.042172 -0.041964 2 H 0.390267 0.506700 -0.028476 -0.041964 -0.001062 -0.003293 3 H 0.382909 -0.028476 0.509661 -0.042172 0.003378 -0.001062 4 C 0.257385 -0.041964 -0.042172 5.429628 0.382909 0.390267 5 H -0.042172 -0.001062 0.003378 0.382909 0.509661 -0.028476 6 H -0.041964 -0.003293 -0.001062 0.390267 -0.028476 0.506700 7 C 0.268257 -0.050669 -0.048610 -0.072130 -0.002277 0.003273 8 H -0.042424 -0.000822 -0.000360 0.002273 0.000023 -0.000028 9 C -0.069815 0.001056 0.000874 -0.003162 0.002151 -0.000034 10 H 0.002538 -0.000058 -0.000053 0.000014 -0.000044 0.000000 11 H -0.002900 0.000025 0.000042 -0.001318 0.000036 0.000093 12 C -0.072130 0.003273 -0.002277 0.268257 -0.048610 -0.050669 13 H 0.002273 -0.000028 0.000023 -0.042424 -0.000360 -0.000822 14 C -0.003162 -0.000034 0.002151 -0.069815 0.000874 0.001056 15 H -0.001318 0.000093 0.000036 -0.002900 0.000042 0.000025 16 H 0.000014 0.000000 -0.000044 0.002538 -0.000053 -0.000058 7 8 9 10 11 12 1 C 0.268257 -0.042424 -0.069815 0.002538 -0.002900 -0.072130 2 H -0.050669 -0.000822 0.001056 -0.000058 0.000025 0.003273 3 H -0.048610 -0.000360 0.000874 -0.000053 0.000042 -0.002277 4 C -0.072130 0.002273 -0.003162 0.000014 -0.001318 0.268257 5 H -0.002277 0.000023 0.002151 -0.000044 0.000036 -0.048610 6 H 0.003273 -0.000028 -0.000034 0.000000 0.000093 -0.050669 7 C 5.255891 0.403813 0.548277 -0.052361 -0.049625 0.003950 8 H 0.403813 0.465894 -0.044976 -0.002728 0.002265 -0.000068 9 C 0.548277 -0.044976 5.202866 0.397005 0.396639 -0.001533 10 H -0.052361 -0.002728 0.397005 0.468722 -0.021467 0.000007 11 H -0.049625 0.002265 0.396639 -0.021467 0.455050 0.001306 12 C 0.003950 -0.000068 -0.001533 0.000007 0.001306 5.255891 13 H -0.000068 0.000000 0.000024 0.000000 0.000027 0.403813 14 C -0.001533 0.000024 -0.002601 0.000034 0.001271 0.548277 15 H 0.001306 0.000027 0.001271 0.000010 0.000022 -0.049625 16 H 0.000007 0.000000 0.000034 0.000000 0.000010 -0.052361 13 14 15 16 1 C 0.002273 -0.003162 -0.001318 0.000014 2 H -0.000028 -0.000034 0.000093 0.000000 3 H 0.000023 0.002151 0.000036 -0.000044 4 C -0.042424 -0.069815 -0.002900 0.002538 5 H -0.000360 0.000874 0.000042 -0.000053 6 H -0.000822 0.001056 0.000025 -0.000058 7 C -0.000068 -0.001533 0.001306 0.000007 8 H 0.000000 0.000024 0.000027 0.000000 9 C 0.000024 -0.002601 0.001271 0.000034 10 H 0.000000 0.000034 0.000010 0.000000 11 H 0.000027 0.001271 0.000022 0.000010 12 C 0.403813 0.548277 -0.049625 -0.052361 13 H 0.465894 -0.044976 0.002265 -0.002728 14 C -0.044976 5.202866 0.396639 0.397005 15 H 0.002265 0.396639 0.455050 -0.021467 16 H -0.002728 0.397005 -0.021467 0.468722 Mulliken charges: 1 1 C -0.457389 2 H 0.224993 3 H 0.223981 4 C -0.457389 5 H 0.223981 6 H 0.224993 7 C -0.207501 8 H 0.217089 9 C -0.428077 10 H 0.208380 11 H 0.218524 12 C -0.207501 13 H 0.217089 14 C -0.428077 15 H 0.218524 16 H 0.208380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008415 4 C -0.008415 7 C 0.009588 9 C -0.001173 12 C 0.009588 14 C -0.001173 Electronic spatial extent (au): = 654.9703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4557 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9733 YY= -37.2199 ZZ= -38.4498 XY= 1.6618 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4256 YY= 1.3277 ZZ= 0.0979 XY= 1.6618 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3612 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3534 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1947 XYZ= 3.9476 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1729 YYYY= -444.0257 ZZZZ= -243.2293 XXXY= 75.6680 XXXZ= 0.0000 YYYX= 72.0884 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0551 XXZZ= -67.5312 YYZZ= -113.3461 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9598 N-N= 2.237677730255D+02 E-N=-9.857934140003D+02 KE= 2.312701180110D+02 Symmetry A KE= 1.167387075228D+02 Symmetry B KE= 1.145314104883D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,0.5125573461, 0.5741621554,1.0219897556\H,0.4547988406,1.0759880326,1.9852249285\H,1 .5159331014,0.1622511488,0.958075054\C,-0.5125573461,-0.5741621554,1.0 219897556\H,-1.5159331014,-0.1622511488,0.958075054\H,-0.4547988406,-1 .0759880326,1.9852249285\C,0.3397830866,1.6316385415,-0.0487604719\H,1 .0483981161,2.4403022962,0.0158502765\C,-0.5729431293,1.6605789235,-0. 9961111847\H,-0.620670025,2.47222523,-1.6971730567\H,-1.2953693828,0.8 792550638,-1.1253375414\C,-0.3397830866,-1.6316385415,-0.0487604719\H, -1.0483981161,-2.4403022962,0.0158502765\C,0.5729431293,-1.6605789235, -0.9961111847\H,1.2953693828,-0.8792550638,-1.1253375414\H,0.620670025 ,-2.47222523,-1.6971730567\\Version=EM64M-G09RevD.01\State=1-A\HF=-231 .6877162\RMSD=1.604e-09\RMSF=1.730e-06\Dipole=0.,0.,0.1792681\Quadrupo le=0.0367822,-0.1095569,0.0727748,1.6027156,0.,0.\PG=C02 [X(C6H10)]\\@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:46:18 2014.