Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200941/Gau-20872.inp" -scrdir="/scratch/webmo-13362/200941/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20873. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevD.01 24-Apr-2013 23-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ 4-methyl-2-pentyne ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.37372 -0.69606 0. C 2.44522 -1.23898 0. C 3.81894 -1.93504 0. C 4.93309 -0.87191 0. H 4.84124 -0.24933 0.88998 H 5.9054 -1.36457 0. H 4.84124 -0.24933 -0.88998 C 3.94872 -2.81464 -1.2574 H 3.16013 -3.56712 -1.2574 H 3.85686 -2.19207 -2.14739 H 4.92103 -3.3073 -1.2574 H 3.9108 -2.55761 0.88998 H 0.14039 1.08092 0. H -0.55635 -0.29413 -0.88998 H -0.55635 -0.29413 0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,14) 1.09 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.2012 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(4,5) 1.54 estimate D2E/DX2 ! ! R8 R(4,9) 1.54 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.09 estimate D2E/DX2 ! ! R11 R(5,7) 1.09 estimate D2E/DX2 ! ! R12 R(5,8) 1.09 estimate D2E/DX2 ! ! R13 R(9,10) 1.09 estimate D2E/DX2 ! ! R14 R(9,11) 1.09 estimate D2E/DX2 ! ! R15 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A9 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A12 A(9,4,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 L(1,2,3,6,-1) 180.0 estimate D2E/DX2 ! ! A26 L(2,3,4,6,-1) 180.0 estimate D2E/DX2 ! ! A27 L(1,2,3,6,-2) 180.0 estimate D2E/DX2 ! ! A28 L(2,3,4,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(14,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(14,1,4,9) -120.0 estimate D2E/DX2 ! ! D3 D(14,1,4,13) 120.0 estimate D2E/DX2 ! ! D4 D(15,1,4,5) 120.0 estimate D2E/DX2 ! ! D5 D(15,1,4,9) 0.0 estimate D2E/DX2 ! ! D6 D(15,1,4,13) -120.0 estimate D2E/DX2 ! ! D7 D(16,1,4,5) -120.0 estimate D2E/DX2 ! ! D8 D(16,1,4,9) 120.0 estimate D2E/DX2 ! ! D9 D(16,1,4,13) 0.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 60.0 estimate D2E/DX2 ! ! D11 D(3,4,5,7) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,8) -60.0 estimate D2E/DX2 ! ! D13 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D14 D(9,4,5,7) -60.0 estimate D2E/DX2 ! ! D15 D(9,4,5,8) 60.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D17 D(13,4,5,7) 60.0 estimate D2E/DX2 ! ! D18 D(13,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -60.0 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 60.0 estimate D2E/DX2 ! ! D21 D(3,4,9,12) 180.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(5,4,9,11) -60.0 estimate D2E/DX2 ! ! D24 D(5,4,9,12) 60.0 estimate D2E/DX2 ! ! D25 D(13,4,9,10) 60.0 estimate D2E/DX2 ! ! D26 D(13,4,9,11) -180.0 estimate D2E/DX2 ! ! D27 D(13,4,9,12) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.373719 -0.696058 0.000000 3 6 0 2.445219 -1.238983 0.000000 4 6 0 3.818938 -1.935041 0.000000 5 6 0 4.933094 -0.871906 0.000000 6 1 0 4.841236 -0.249335 0.889981 7 1 0 5.905402 -1.364571 0.000000 8 1 0 4.841236 -0.249335 -0.889981 9 6 0 3.948720 -2.814638 -1.257405 10 1 0 3.160129 -3.567117 -1.257405 11 1 0 3.856861 -2.192066 -2.147386 12 1 0 4.921027 -3.307302 -1.257405 13 1 0 3.910796 -2.557613 0.889981 14 1 0 0.140386 1.080922 0.000000 15 1 0 -0.556347 -0.294129 -0.889981 16 1 0 -0.556347 -0.294129 0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.741200 1.201200 0.000000 4 C 4.281200 2.741200 1.540000 0.000000 5 C 5.009555 3.563717 2.514809 1.540000 0.000000 6 H 4.928671 3.607673 2.740870 2.163046 1.090000 7 H 6.061008 4.580727 3.462461 2.163046 1.090000 8 H 4.928671 3.607673 2.740870 2.163046 1.090000 9 C 5.009555 3.563717 2.514809 1.540000 2.514809 10 H 4.928671 3.607673 2.740870 2.163046 3.462461 11 H 4.928671 3.607673 2.740870 2.163046 2.740870 12 H 6.061008 4.580727 3.462461 2.163046 2.740870 13 H 4.756866 3.270201 2.163046 1.090000 2.163046 14 H 1.090000 2.163046 3.270201 4.756866 5.175286 15 H 1.090000 2.163046 3.270201 4.756866 5.591051 16 H 1.090000 2.163046 3.270201 4.756866 5.591051 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 C 3.462461 2.740870 2.740870 0.000000 10 H 4.294772 3.737486 3.737486 1.090000 0.000000 11 H 3.737486 3.080996 2.514809 1.090000 1.779963 12 H 3.737486 2.514809 3.080996 1.090000 1.779963 13 H 2.488748 2.488748 3.059760 2.163046 2.488748 14 H 4.965847 6.262255 4.965847 5.591051 5.683676 15 H 5.683676 6.610000 5.397769 5.175286 4.965847 16 H 5.397769 6.610000 5.683676 5.591051 5.397769 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 5.397769 6.610000 5.314790 0.000000 15 H 4.965847 6.262255 5.314790 1.779963 0.000000 16 H 5.683676 6.610000 5.007867 1.779963 1.779963 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C4H2),X(C2H8)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284072 3.086026 0.000000 2 6 0 -0.284072 1.546026 0.000000 3 6 0 -0.284072 0.344826 0.000000 4 6 0 -0.284072 -1.195174 0.000000 5 6 0 0.441890 -1.708507 1.257405 6 1 0 -0.071940 -1.345174 2.147386 7 1 0 0.441890 -2.798507 1.257405 8 1 0 1.469552 -1.345174 1.257405 9 6 0 0.441890 -1.708507 -1.257405 10 1 0 -0.071940 -1.345174 -2.147386 11 1 0 1.469552 -1.345174 -1.257405 12 1 0 0.441890 -2.798507 -1.257405 13 1 0 -1.311734 -1.558507 0.000000 14 1 0 0.229758 3.449359 0.889981 15 1 0 0.229758 3.449359 -0.889981 16 1 0 -1.311734 3.449359 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5542446 1.6307934 1.4299721 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.2855393065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.58D-04 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (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') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=28109734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599714569 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0106 ********************************************************************** 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') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (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 -- -10.21100 -10.20441 -10.17339 -10.17338 -10.17055 Alpha occ. eigenvalues -- -10.16371 -0.80082 -0.74935 -0.68333 -0.68183 Alpha occ. eigenvalues -- -0.59319 -0.48326 -0.44487 -0.42938 -0.42207 Alpha occ. eigenvalues -- -0.42112 -0.40581 -0.38546 -0.35733 -0.34856 Alpha occ. eigenvalues -- -0.33871 -0.24479 -0.24355 Alpha virt. eigenvalues -- 0.06913 0.07509 0.10571 0.11518 0.14448 Alpha virt. eigenvalues -- 0.15369 0.16490 0.17235 0.18375 0.18599 Alpha virt. eigenvalues -- 0.19116 0.19842 0.21086 0.23974 0.25009 Alpha virt. eigenvalues -- 0.26618 0.41417 0.48819 0.51124 0.52579 Alpha virt. eigenvalues -- 0.52613 0.53760 0.59363 0.60911 0.63341 Alpha virt. eigenvalues -- 0.66613 0.66636 0.72208 0.73414 0.74485 Alpha virt. eigenvalues -- 0.76707 0.82517 0.83941 0.85555 0.88228 Alpha virt. eigenvalues -- 0.89491 0.89877 0.89941 0.91619 0.92294 Alpha virt. eigenvalues -- 0.94968 0.96162 0.97592 0.99554 1.02022 Alpha virt. eigenvalues -- 1.09288 1.31783 1.35441 1.39823 1.40586 Alpha virt. eigenvalues -- 1.47709 1.56673 1.57676 1.60521 1.61581 Alpha virt. eigenvalues -- 1.62941 1.77952 1.78768 1.82035 1.84983 Alpha virt. eigenvalues -- 1.90354 1.93693 1.98424 2.00061 2.02226 Alpha virt. eigenvalues -- 2.06530 2.09177 2.12292 2.23787 2.24590 Alpha virt. eigenvalues -- 2.25650 2.26004 2.30519 2.38695 2.41962 Alpha virt. eigenvalues -- 2.50372 2.64559 2.73919 2.82708 2.86903 Alpha virt. eigenvalues -- 3.46424 4.07653 4.16361 4.28741 4.31348 Alpha virt. eigenvalues -- 4.54794 4.78003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.124987 0.371142 -0.068229 0.002278 -0.000020 -0.000014 2 C 0.371142 5.070575 0.772324 -0.071845 -0.001664 0.000159 3 C -0.068229 0.772324 5.014873 0.363027 -0.045250 -0.001767 4 C 0.002278 -0.071845 0.363027 4.955285 0.367481 -0.029970 5 C -0.000020 -0.001664 -0.045250 0.367481 5.108240 0.371761 6 H -0.000014 0.000159 -0.001767 -0.029970 0.371761 0.560814 7 H 0.000001 0.000168 0.005682 -0.032798 0.361414 -0.028152 8 H -0.000028 -0.001394 -0.005140 -0.028447 0.374636 -0.027994 9 C -0.000020 -0.001664 -0.045250 0.367481 -0.056047 0.005535 10 H -0.000014 0.000159 -0.001767 -0.029970 0.005535 -0.000212 11 H -0.000028 -0.001394 -0.005140 -0.028447 -0.006566 -0.000019 12 H 0.000001 0.000168 0.005682 -0.032798 -0.003967 -0.000071 13 H -0.000052 -0.003395 -0.039826 0.382916 -0.045355 -0.003144 14 H 0.365540 -0.024900 0.001314 -0.000002 0.000012 -0.000002 15 H 0.365540 -0.024900 0.001314 -0.000002 -0.000001 0.000001 16 H 0.367016 -0.024948 0.000067 -0.000060 -0.000002 -0.000001 7 8 9 10 11 12 1 C 0.000001 -0.000028 -0.000020 -0.000014 -0.000028 0.000001 2 C 0.000168 -0.001394 -0.001664 0.000159 -0.001394 0.000168 3 C 0.005682 -0.005140 -0.045250 -0.001767 -0.005140 0.005682 4 C -0.032798 -0.028447 0.367481 -0.029970 -0.028447 -0.032798 5 C 0.361414 0.374636 -0.056047 0.005535 -0.006566 -0.003967 6 H -0.028152 -0.027994 0.005535 -0.000212 -0.000019 -0.000071 7 H 0.584089 -0.028974 -0.003967 -0.000071 -0.000115 0.004070 8 H -0.028974 0.560083 -0.006566 -0.000019 0.005938 -0.000115 9 C -0.003967 -0.006566 5.108240 0.371761 0.374636 0.361414 10 H -0.000071 -0.000019 0.371761 0.560814 -0.027994 -0.028152 11 H -0.000115 0.005938 0.374636 -0.027994 0.560083 -0.028974 12 H 0.004070 -0.000115 0.361414 -0.028152 -0.028974 0.584089 13 H -0.002509 0.005519 -0.045355 -0.003144 0.005519 -0.002509 14 H 0.000000 -0.000002 -0.000001 0.000001 -0.000001 0.000000 15 H 0.000000 -0.000001 0.000012 -0.000002 -0.000002 0.000000 16 H 0.000000 0.000001 -0.000002 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000052 0.365540 0.365540 0.367016 2 C -0.003395 -0.024900 -0.024900 -0.024948 3 C -0.039826 0.001314 0.001314 0.000067 4 C 0.382916 -0.000002 -0.000002 -0.000060 5 C -0.045355 0.000012 -0.000001 -0.000002 6 H -0.003144 -0.000002 0.000001 -0.000001 7 H -0.002509 0.000000 0.000000 0.000000 8 H 0.005519 -0.000002 -0.000001 0.000001 9 C -0.045355 -0.000001 0.000012 -0.000002 10 H -0.003144 0.000001 -0.000002 -0.000001 11 H 0.005519 -0.000001 -0.000002 0.000001 12 H -0.002509 0.000000 0.000000 0.000000 13 H 0.596991 -0.000002 -0.000002 0.000015 14 H -0.000002 0.538863 -0.029602 -0.029532 15 H -0.000002 -0.029602 0.538863 -0.029532 16 H 0.000015 -0.029532 -0.029532 0.538278 Mulliken charges: 1 1 C -0.528102 2 C -0.058590 3 C 0.048086 4 C -0.184125 5 C -0.430208 6 H 0.153076 7 H 0.141162 8 H 0.152504 9 C -0.430208 10 H 0.153076 11 H 0.152504 12 H 0.141162 13 H 0.154333 14 H 0.178316 15 H 0.178316 16 H 0.178700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007230 2 C -0.058590 3 C 0.048086 4 C -0.029792 5 C 0.016533 9 C 0.016533 Electronic spatial extent (au): = 885.8609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0162 Y= 0.1139 Z= 0.0000 Tot= 0.1150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1373 YY= -31.7898 ZZ= -38.6095 XY= 0.1947 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9585 YY= 4.3891 ZZ= -2.4306 XY= 0.1947 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3204 YYY= 15.7910 ZZZ= 0.0000 XYY= -2.4980 XXY= 0.1843 XXZ= 0.0000 XZZ= -0.2949 YZZ= 1.3631 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.3248 YYYY= -838.9386 ZZZZ= -214.9345 XXXY= 54.6865 XXXZ= 0.0000 YYYX= 52.3870 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.9435 XXZZ= -53.1801 YYZZ= -185.6030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 22.5213 N-N= 2.102855393065D+02 E-N=-9.625684986777D+02 KE= 2.321349910952D+02 Symmetry A' KE= 1.866993068851D+02 Symmetry A" KE= 4.543568421015D+01 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 0.041286464 -0.020730333 -0.000292567 2 6 -0.050868326 0.025934678 -0.000247040 3 6 0.045813530 -0.026344113 0.004836838 4 6 -0.026673993 0.022691079 -0.014176402 5 6 -0.007564834 -0.004870423 0.005968516 6 1 0.002974115 0.004176830 0.001052641 7 1 0.004552711 0.000224832 0.000034568 8 1 0.001682624 0.003130751 -0.001485624 9 6 -0.004637450 0.000906973 0.009707851 10 1 -0.000875337 -0.003420331 -0.003864510 11 1 -0.000144871 -0.000475937 -0.003820000 12 1 0.003008090 -0.002823585 -0.001938475 13 1 -0.001850156 -0.001768521 0.004180840 14 1 -0.001409234 0.002867157 0.000016786 15 1 -0.002717945 0.000284324 -0.001654915 16 1 -0.002575390 0.000216618 0.001681494 ------------------------------------------------------------------- Cartesian Forces: Max 0.050868326 RMS 0.014470827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038697118 RMS 0.006930303 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00236 0.00237 0.00237 Eigenvalues --- 0.03382 0.03856 0.04172 0.04613 0.04935 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.06671 Eigenvalues --- 0.07696 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16074 0.16619 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 1.04222 RFO step: Lambda=-1.17626816D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06103180 RMS(Int)= 0.00117483 Iteration 2 RMS(Cart)= 0.00249825 RMS(Int)= 0.00026813 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00026813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026813 ClnCor: largest displacement from symmetrization is 1.02D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03870 0.00000 -0.13031 -0.13032 2.77986 R2 2.05980 0.00266 0.00000 0.00740 0.00915 2.06895 R3 2.05980 0.00266 0.00000 0.00740 0.00915 2.06895 R4 2.05980 0.00263 0.00000 0.00730 0.00730 2.06711 R5 2.26994 0.01840 0.00000 0.01746 0.01745 2.28739 R6 2.91018 -0.03437 0.00000 -0.11575 -0.11575 2.79443 R7 2.91018 0.00303 0.00000 0.01019 0.00876 2.91894 R8 2.91018 0.00303 0.00000 0.01019 0.00876 2.91894 R9 2.05980 0.00427 0.00000 0.01186 0.01186 2.07166 R10 2.05980 0.00299 0.00000 0.00832 0.00832 2.06812 R11 2.05980 0.00396 0.00000 0.01100 0.01100 2.07080 R12 2.05980 0.00286 0.00000 0.00794 0.00794 2.06775 R13 2.05980 0.00299 0.00000 0.00832 0.00832 2.06812 R14 2.05980 0.00286 0.00000 0.00794 0.00794 2.06775 R15 2.05980 0.00396 0.00000 0.01100 0.01100 2.07080 A1 1.91063 0.00195 0.00000 0.01140 0.00967 1.92030 A2 1.91063 0.00193 0.00000 0.01133 0.00967 1.92030 A3 1.91063 0.00142 0.00000 0.00812 0.00801 1.91865 A4 1.91063 -0.00150 0.00000 -0.00844 -0.00535 1.90528 A5 1.91063 -0.00188 0.00000 -0.01113 -0.01114 1.89950 A6 1.91063 -0.00192 0.00000 -0.01128 -0.01114 1.89950 A7 1.91063 -0.00014 0.00000 0.01273 0.01076 1.92139 A8 1.91063 -0.00015 0.00000 0.01266 0.01076 1.92139 A9 1.91063 -0.00132 0.00000 -0.03742 -0.03736 1.87328 A10 1.91063 0.00385 0.00000 0.04091 0.04176 1.95240 A11 1.91063 -0.00111 0.00000 -0.01432 -0.01397 1.89666 A12 1.91063 -0.00114 0.00000 -0.01456 -0.01397 1.89666 A13 1.91063 0.00532 0.00000 0.03224 0.03165 1.94229 A14 1.91063 0.00180 0.00000 0.01017 0.01020 1.92083 A15 1.91063 0.00226 0.00000 0.01223 0.01225 1.92289 A16 1.91063 -0.00330 0.00000 -0.01740 -0.01764 1.89299 A17 1.91063 -0.00369 0.00000 -0.02081 -0.02105 1.88958 A18 1.91063 -0.00239 0.00000 -0.01643 -0.01645 1.89418 A19 1.91063 0.00532 0.00000 0.03224 0.03165 1.94229 A20 1.91063 0.00226 0.00000 0.01223 0.01225 1.92289 A21 1.91063 0.00180 0.00000 0.01017 0.01020 1.92083 A22 1.91063 -0.00369 0.00000 -0.02081 -0.02105 1.88958 A23 1.91063 -0.00330 0.00000 -0.01740 -0.01764 1.89299 A24 1.91063 -0.00239 0.00000 -0.01643 -0.01645 1.89418 A25 3.14159 -0.00013 0.00000 -0.00060 -0.00047 3.14112 A26 3.14159 -0.00035 0.00000 -0.01262 -0.01039 3.13120 A27 3.14159 0.00092 0.00000 0.00509 0.00500 3.14659 A28 3.14159 0.00297 0.00000 0.10974 0.10979 3.25139 D1 0.00000 0.00185 0.00000 0.02398 0.02259 0.02259 D2 -2.09440 -0.00164 0.00000 -0.00680 -0.00745 -2.10184 D3 2.09440 0.00007 0.00000 0.00732 0.00757 2.10197 D4 2.09440 0.00165 0.00000 0.00714 0.00745 2.10184 D5 0.00000 -0.00184 0.00000 -0.02364 -0.02259 -0.02259 D6 -2.09440 -0.00012 0.00000 -0.00952 -0.00757 -2.10197 D7 -2.09440 0.00177 0.00000 0.01632 0.01502 -2.07937 D8 2.09440 -0.00173 0.00000 -0.01446 -0.01502 2.07937 D9 0.00000 -0.00001 0.00000 -0.00034 0.00000 0.00000 D10 1.04720 -0.00159 0.00000 -0.03475 -0.03558 1.01162 D11 3.14159 -0.00126 0.00000 -0.03009 -0.03097 3.11062 D12 -1.04720 -0.00171 0.00000 -0.03649 -0.03728 -1.08448 D13 3.14159 0.00051 0.00000 0.01361 0.01220 -3.12939 D14 -1.04720 0.00083 0.00000 0.01827 0.01681 -1.03039 D15 1.04720 0.00039 0.00000 0.01187 0.01050 1.05770 D16 -1.04720 0.00079 0.00000 0.01206 0.01185 -1.03535 D17 1.04720 0.00111 0.00000 0.01672 0.01646 1.06366 D18 3.14159 0.00067 0.00000 0.01032 0.01015 -3.13144 D19 -1.04720 0.00160 0.00000 0.03482 0.03558 -1.01162 D20 1.04720 0.00172 0.00000 0.03657 0.03728 1.08448 D21 3.14159 0.00128 0.00000 0.03017 0.03097 -3.11062 D22 3.14159 -0.00050 0.00000 -0.01357 -0.01220 3.12939 D23 -1.04720 -0.00038 0.00000 -0.01183 -0.01050 -1.05770 D24 1.04720 -0.00082 0.00000 -0.01823 -0.01681 1.03039 D25 1.04720 -0.00081 0.00000 -0.01217 -0.01185 1.03535 D26 3.14159 -0.00069 0.00000 -0.01043 -0.01015 3.13144 D27 -1.04720 -0.00113 0.00000 -0.01683 -0.01646 -1.06366 Item Value Threshold Converged? Maximum Force 0.038697 0.000450 NO RMS Force 0.006930 0.000300 NO Maximum Displacement 0.190003 0.001800 NO RMS Displacement 0.063345 0.001200 NO Predicted change in Energy=-6.258661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089966 -0.033584 -0.018543 2 6 0 1.388775 -0.722615 0.029245 3 6 0 2.458465 -1.287964 0.065307 4 6 0 3.793771 -1.919473 -0.004351 5 6 0 4.894760 -0.836344 0.019329 6 1 0 4.823184 -0.216702 0.918572 7 1 0 5.884573 -1.306136 -0.000462 8 1 0 4.801705 -0.184516 -0.854595 9 6 0 3.893059 -2.813270 -1.260207 10 1 0 3.116682 -3.584603 -1.261252 11 1 0 3.776392 -2.208042 -2.164293 12 1 0 4.871422 -3.305659 -1.294625 13 1 0 3.903286 -2.550728 0.885223 14 1 0 0.240931 1.050763 -0.027597 15 1 0 -0.457571 -0.327779 -0.919838 16 1 0 -0.505899 -0.299829 0.859295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471038 0.000000 3 C 2.681471 1.210437 0.000000 4 C 4.156315 2.686560 1.478749 0.000000 5 C 4.871540 3.507843 2.478226 1.544637 0.000000 6 H 4.828568 3.583576 2.732683 2.193378 1.094403 7 H 5.932721 4.533605 3.426787 2.178910 1.095822 8 H 4.787718 3.566345 2.748562 2.179202 1.094204 9 C 4.871540 3.507843 2.478226 1.544637 2.559072 10 H 4.828568 3.583576 2.732683 2.193378 3.514879 11 H 4.787718 3.566345 2.748562 2.179202 2.810784 12 H 5.932721 4.533605 3.426787 2.178910 2.797237 13 H 4.657705 3.224510 2.086707 1.096275 2.161459 14 H 1.094843 2.113208 3.224241 4.630931 5.022101 15 H 1.094843 2.113208 3.224241 4.630931 5.457849 16 H 1.093865 2.111284 3.224017 4.675072 5.491858 6 7 8 9 10 6 H 0.000000 7 H 1.777086 0.000000 8 H 1.773589 1.777689 0.000000 9 C 3.514879 2.797237 2.810784 0.000000 10 H 4.359649 3.800292 3.816447 1.094403 0.000000 11 H 3.816447 3.152781 2.619396 1.094204 1.773589 12 H 3.800292 2.588325 3.152781 1.095822 1.777086 13 H 2.508984 2.501788 3.071333 2.161459 2.508984 14 H 4.847550 6.116077 4.796926 5.457849 5.592715 15 H 5.592715 6.482686 5.261632 5.022101 4.847550 16 H 5.330061 6.526099 5.578654 5.491858 5.330061 11 12 13 14 15 11 H 0.000000 12 H 1.777689 0.000000 13 H 3.071333 2.501788 0.000000 14 H 5.261632 6.482686 5.216975 0.000000 15 H 4.796926 6.116077 5.216975 1.784483 0.000000 16 H 5.578654 6.526099 4.950569 1.780009 1.780009 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[SG(C4H2),X(C2H8)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193740 2.997337 0.000000 2 6 0 -0.078187 1.551651 0.000000 3 6 0 -0.298238 0.361384 0.000000 4 6 0 -0.437010 -1.110839 0.000000 5 6 0 0.193740 -1.703162 1.279536 6 1 0 -0.268284 -1.286349 2.179824 7 1 0 0.062747 -2.791028 1.294162 8 1 0 1.264826 -1.481470 1.309698 9 6 0 0.193740 -1.703162 -1.279536 10 1 0 -0.268284 -1.286349 -2.179824 11 1 0 1.264826 -1.481470 -1.309698 12 1 0 0.062747 -2.791028 -1.294162 13 1 0 -1.509543 -1.337759 0.000000 14 1 0 0.766109 3.271161 0.892241 15 1 0 0.766109 3.271161 -0.892241 16 1 0 -0.747961 3.553880 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2764822 1.7168207 1.4884536 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2662213172 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-04 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997315 0.000000 0.000000 0.073235 Ang= 8.40 deg. 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') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28109734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606057954 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0103 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 0.011020146 -0.006539954 0.001477187 2 6 -0.002745163 0.001564186 -0.000267634 3 6 0.003411621 0.000094772 -0.002817256 4 6 -0.008884715 0.004916183 -0.000640156 5 6 -0.000079475 -0.003784431 0.000281242 6 1 -0.000314667 -0.000116340 -0.000072732 7 1 0.000769933 0.000380398 -0.000149678 8 1 0.000324098 0.000669582 -0.000421492 9 6 0.002123517 0.000563327 0.003095266 10 1 -0.000119412 0.000269008 0.000176679 11 1 -0.000015178 -0.000000003 -0.000854871 12 1 0.000362531 -0.000423637 -0.000670078 13 1 0.002737641 -0.002047143 0.001019707 14 1 -0.002804251 0.001144087 -0.000398394 15 1 -0.002480896 0.001782250 0.000014648 16 1 -0.003305730 0.001527715 0.000227561 ------------------------------------------------------------------- Cartesian Forces: Max 0.011020146 RMS 0.002799877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004344245 RMS 0.001400532 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.34D-03 DEPred=-6.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5768D-01 Trust test= 1.01D+00 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00237 0.00237 0.00254 Eigenvalues --- 0.03257 0.03656 0.04052 0.04781 0.05045 Eigenvalues --- 0.05464 0.05465 0.05590 0.05601 0.06716 Eigenvalues --- 0.07766 0.14664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16282 Eigenvalues --- 0.16738 0.16885 0.26351 0.28518 0.28519 Eigenvalues --- 0.29348 0.34611 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34984 1.04233 RFO step: Lambda=-4.09122610D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03270. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.11094638 RMS(Int)= 0.03262124 Iteration 2 RMS(Cart)= 0.07335429 RMS(Int)= 0.00768284 Iteration 3 RMS(Cart)= 0.01929754 RMS(Int)= 0.00331069 Iteration 4 RMS(Cart)= 0.00102898 RMS(Int)= 0.00330313 Iteration 5 RMS(Cart)= 0.00001400 RMS(Int)= 0.00330312 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00330312 ClnCor: largest displacement from symmetrization is 3.13D-01 for atom 10. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77986 -0.00316 -0.00426 -0.04706 -0.05152 2.72834 R2 2.06895 0.00075 0.00030 0.00451 0.00481 2.07376 R3 2.06895 0.00075 0.00030 0.00451 0.00481 2.07376 R4 2.06711 0.00161 0.00024 0.00592 0.00616 2.07327 R5 2.28739 0.00001 0.00057 0.00520 0.00559 2.29298 R6 2.79443 -0.00301 -0.00379 -0.04240 -0.04539 2.74904 R7 2.91894 -0.00152 0.00029 -0.00184 -0.00171 2.91723 R8 2.91894 -0.00151 0.00029 -0.00180 -0.00151 2.91743 R9 2.07166 0.00228 0.00039 0.00883 0.00921 2.08087 R10 2.06812 -0.00016 0.00027 0.00209 0.00200 2.07012 R11 2.07080 0.00054 0.00036 0.00448 0.00484 2.07564 R12 2.06775 0.00071 0.00026 0.00399 0.00425 2.07200 R13 2.06812 -0.00011 0.00027 0.00219 0.00246 2.07059 R14 2.06775 0.00071 0.00026 0.00399 0.00425 2.07200 R15 2.07080 0.00054 0.00036 0.00448 0.00484 2.07564 A1 1.92030 0.00272 0.00032 0.01553 0.01311 1.93341 A2 1.92030 0.00278 0.00032 0.01579 0.01696 1.93726 A3 1.91865 0.00380 0.00026 0.02330 0.02450 1.94315 A4 1.90528 -0.00364 -0.00017 -0.02358 -0.02603 1.87926 A5 1.89950 -0.00297 -0.00036 -0.01626 -0.01964 1.87986 A6 1.89950 -0.00287 -0.00036 -0.01578 -0.01101 1.88849 A7 1.92139 0.00114 0.00035 0.01145 0.01333 1.93472 A8 1.92139 0.00102 0.00035 0.01099 0.01167 1.93306 A9 1.87328 0.00043 -0.00122 0.00634 0.00568 1.87896 A10 1.95240 -0.00204 0.00137 -0.00163 -0.01079 1.94161 A11 1.89666 -0.00031 -0.00046 -0.01411 -0.01368 1.88298 A12 1.89666 -0.00018 -0.00046 -0.01342 -0.00654 1.89012 A13 1.94229 -0.00072 0.00104 0.00477 0.00575 1.94804 A14 1.92083 0.00099 0.00033 0.00849 0.00873 1.92956 A15 1.92289 0.00060 0.00040 0.00639 0.00683 1.92971 A16 1.89299 -0.00013 -0.00058 -0.00560 -0.00631 1.88668 A17 1.88958 -0.00011 -0.00069 -0.00787 -0.00846 1.88111 A18 1.89418 -0.00066 -0.00054 -0.00691 -0.00748 1.88670 A19 1.94229 -0.00072 0.00104 0.00477 0.00577 1.94806 A20 1.92289 0.00059 0.00040 0.00631 0.00668 1.92957 A21 1.92083 0.00099 0.00033 0.00857 0.00887 1.92970 A22 1.88958 -0.00013 -0.00069 -0.00803 -0.00873 1.88085 A23 1.89299 -0.00011 -0.00058 -0.00545 -0.00606 1.88693 A24 1.89418 -0.00066 -0.00054 -0.00691 -0.00748 1.88670 A25 3.14112 0.00036 -0.00002 0.00420 0.00264 3.14376 A26 3.13120 0.00075 -0.00034 0.08365 0.08275 3.21395 A27 3.14659 -0.00167 0.00016 -0.01939 -0.01497 3.13162 A28 3.25139 -0.00434 0.00359 -0.48890 -0.47631 2.77507 D1 0.02259 0.00017 0.00074 0.04201 0.04806 0.07065 D2 -2.10184 -0.00019 -0.00024 -0.12393 -0.13227 -2.23411 D3 2.10197 0.00007 0.00025 -0.03280 -0.02921 2.07275 D4 2.10184 0.00017 0.00024 0.12182 0.12914 2.23098 D5 -0.02259 -0.00020 -0.00074 -0.04412 -0.05119 -0.07378 D6 -2.10197 0.00006 -0.00025 0.04701 0.05187 -2.05010 D7 -2.07937 0.00013 0.00049 0.07698 0.08038 -1.99900 D8 2.07937 -0.00024 -0.00049 -0.08896 -0.09995 1.97942 D9 0.00000 0.00003 0.00000 0.00217 0.00310 0.00310 D10 1.01162 0.00002 -0.00116 -0.00540 -0.00381 1.00781 D11 3.11062 0.00005 -0.00101 -0.00369 -0.00212 3.10851 D12 -1.08448 0.00023 -0.00122 -0.00287 -0.00149 -1.08597 D13 -3.12939 0.00073 0.00040 0.01570 0.01314 -3.11625 D14 -1.03039 0.00076 0.00055 0.01741 0.01484 -1.01555 D15 1.05770 0.00095 0.00034 0.01823 0.01546 1.07316 D16 -1.03535 -0.00097 0.00039 -0.01130 -0.01012 -1.04548 D17 1.06366 -0.00094 0.00054 -0.00959 -0.00843 1.05522 D18 -3.13144 -0.00075 0.00033 -0.00876 -0.00781 -3.13925 D19 -1.01162 0.00003 0.00116 0.00672 0.00449 -1.00713 D20 1.08448 -0.00021 0.00122 0.00393 0.00175 1.08623 D21 -3.11062 -0.00002 0.00101 0.00476 0.00237 -3.10825 D22 3.12939 -0.00076 -0.00040 -0.01464 -0.01341 3.11598 D23 -1.05770 -0.00099 -0.00034 -0.01743 -0.01615 -1.07385 D24 1.03039 -0.00081 -0.00055 -0.01660 -0.01553 1.01486 D25 1.03535 0.00102 -0.00039 0.01276 0.01415 1.04950 D26 3.13144 0.00078 -0.00033 0.00997 0.01141 -3.14033 D27 -1.06366 0.00097 -0.00054 0.01080 0.01203 -1.05162 Item Value Threshold Converged? Maximum Force 0.004344 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.565845 0.001800 NO RMS Displacement 0.196160 0.001200 NO Predicted change in Energy=-2.484977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045831 -0.104118 0.046325 2 6 0 1.393400 -0.598810 -0.108039 3 6 0 2.524098 -1.020651 -0.234125 4 6 0 3.744160 -1.799428 -0.088574 5 6 0 4.975998 -0.875499 0.021160 6 1 0 4.885117 -0.180060 0.862667 7 1 0 5.890257 -1.467103 0.164622 8 1 0 5.094541 -0.281490 -0.892795 9 6 0 3.897158 -2.799665 -1.254570 10 1 0 3.037451 -3.475638 -1.321932 11 1 0 3.980119 -2.267731 -2.209753 12 1 0 4.801445 -3.409263 -1.123795 13 1 0 3.665581 -2.371137 0.849247 14 1 0 0.036256 0.992373 0.089649 15 1 0 -0.584400 -0.409670 -0.798487 16 1 0 -0.413513 -0.478590 0.969613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443777 0.000000 3 C 2.657158 1.213394 0.000000 4 C 4.070616 2.639685 1.454727 0.000000 5 C 4.990211 3.595589 2.469424 1.543733 0.000000 6 H 4.908245 3.648248 2.735683 2.197498 1.095459 7 H 6.002420 4.588028 3.418969 2.186385 1.098384 8 H 5.138373 3.796706 2.754520 2.185048 1.096454 9 C 4.877604 3.525209 2.468095 1.543836 2.548294 10 H 4.710527 3.528821 2.733828 2.197792 3.510354 11 H 5.024911 3.727414 2.752873 2.185036 2.811949 12 H 5.908387 4.532679 3.418083 2.186573 2.785921 13 H 4.345877 3.036502 2.073763 1.101151 2.154032 14 H 1.097388 2.100663 3.216590 4.644832 5.281542 15 H 1.097388 2.103375 3.217850 4.601287 5.639756 16 H 1.097126 2.107302 3.220617 4.488944 5.486705 6 7 8 9 10 6 H 0.000000 7 H 1.775966 0.000000 8 H 1.770817 1.776787 0.000000 9 C 3.510141 2.786086 2.811728 0.000000 10 H 4.364308 3.792435 3.823396 1.095707 0.000000 11 H 3.823239 3.150760 2.630868 1.096454 1.770844 12 H 3.792201 2.572453 3.149957 1.098384 1.776328 13 H 2.507642 2.497033 3.072988 2.159470 2.515649 14 H 5.048129 6.350116 5.307934 5.576113 5.564427 15 H 5.720819 6.630756 5.681170 5.099456 4.774092 16 H 5.308111 6.431383 5.817737 5.377385 5.112986 11 12 13 14 15 11 H 0.000000 12 H 1.776788 0.000000 13 H 3.076866 2.502157 0.000000 14 H 5.609776 6.599536 5.006215 0.000000 15 H 5.126295 6.173388 4.962330 1.771927 0.000000 16 H 5.710814 6.337744 4.498359 1.772106 1.777675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C4H2),X(C2H8)] New FWG=C01 [X(C6H10)] 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 3.014889 -0.000227 0.027994 2 6 0 1.571770 0.042734 0.035204 3 6 0 0.358813 0.075300 0.034846 4 6 0 -1.036025 0.003630 -0.371998 5 6 0 -1.818648 1.236250 0.129260 6 1 0 -1.379418 2.170017 -0.238418 7 1 0 -2.862777 1.193882 -0.209039 8 1 0 -1.816879 1.274106 1.225059 9 6 0 -1.683084 -1.308422 0.121220 10 1 0 -1.147278 -2.188090 -0.252504 11 1 0 -1.676234 -1.352987 1.216746 12 1 0 -2.726143 -1.374929 -0.216497 13 1 0 -1.063616 0.010184 -1.472783 14 1 0 3.432787 0.867150 0.554569 15 1 0 3.383887 -0.903924 0.529425 16 1 0 3.409374 0.008996 -0.995716 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6552553 1.7001706 1.4643172 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.6676153993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.08D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.507360 0.492443 0.501386 0.498696 Ang= 119.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.602558756 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006604381 0.007157259 -0.003112033 2 6 0.013521745 -0.004127362 -0.002571493 3 6 -0.019306744 -0.002700989 0.011160327 4 6 0.013282180 0.000896305 -0.006248716 5 6 0.003666889 -0.001954690 -0.000209096 6 1 -0.000997627 -0.000693707 -0.000157816 7 1 -0.000793124 0.000645613 -0.000261333 8 1 0.000001402 -0.000335721 0.000156931 9 6 0.002571978 -0.001724177 -0.000151200 10 1 0.000008079 0.001028505 0.000938995 11 1 0.000152862 -0.000028255 0.000444806 12 1 -0.000777092 0.000778473 -0.000046945 13 1 -0.000424415 0.000336227 -0.000934634 14 1 -0.002286815 0.000423520 0.000353552 15 1 -0.001706546 0.000465180 0.000961616 16 1 -0.000308389 -0.000166179 -0.000322962 ------------------------------------------------------------------- Cartesian Forces: Max 0.019306744 RMS 0.004734422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015057745 RMS 0.003293978 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.50D-03 DEPred=-2.48D-03 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.51D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77160. Iteration 1 RMS(Cart)= 0.09990992 RMS(Int)= 0.02088598 Iteration 2 RMS(Cart)= 0.06259320 RMS(Int)= 0.00183670 Iteration 3 RMS(Cart)= 0.00449945 RMS(Int)= 0.00052118 Iteration 4 RMS(Cart)= 0.00000899 RMS(Int)= 0.00052117 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72834 0.01272 0.03975 0.00000 0.03975 2.76809 R2 2.07376 0.00046 -0.00371 0.00000 -0.00371 2.07005 R3 2.07376 0.00011 -0.00371 0.00000 -0.00371 2.07005 R4 2.07327 -0.00009 -0.00476 0.00000 -0.00476 2.06851 R5 2.29298 -0.00155 -0.00431 0.00000 -0.00431 2.28867 R6 2.74904 0.01448 0.03503 0.00000 0.03503 2.78406 R7 2.91723 -0.00011 0.00132 0.00000 0.00132 2.91855 R8 2.91743 -0.00074 0.00117 0.00000 0.00117 2.91860 R9 2.08087 -0.00094 -0.00711 0.00000 -0.00711 2.07376 R10 2.07012 -0.00115 -0.00154 0.00000 -0.00154 2.06858 R11 2.07564 -0.00104 -0.00374 0.00000 -0.00374 2.07191 R12 2.07200 -0.00031 -0.00328 0.00000 -0.00328 2.06872 R13 2.07059 -0.00070 -0.00190 0.00000 -0.00190 2.06868 R14 2.07200 -0.00039 -0.00328 0.00000 -0.00328 2.06872 R15 2.07564 -0.00108 -0.00374 0.00000 -0.00374 2.07191 A1 1.93341 0.00372 -0.01012 0.00000 -0.00970 1.92371 A2 1.93726 0.00232 -0.01309 0.00000 -0.01325 1.92401 A3 1.94315 -0.00158 -0.01890 0.00000 -0.01906 1.92409 A4 1.87926 -0.00072 0.02008 0.00000 0.02048 1.89973 A5 1.87986 -0.00135 0.01515 0.00000 0.01557 1.89543 A6 1.88849 -0.00260 0.00849 0.00000 0.00778 1.89626 A7 1.93472 0.00342 -0.01029 0.00000 -0.01052 1.92421 A8 1.93306 0.00018 -0.00900 0.00000 -0.00939 1.92367 A9 1.87896 -0.00175 -0.00438 0.00000 -0.00438 1.87458 A10 1.94161 -0.00025 0.00832 0.00000 0.01029 1.95190 A11 1.88298 -0.00080 0.01055 0.00000 0.01016 1.89315 A12 1.89012 -0.00100 0.00505 0.00000 0.00406 1.89418 A13 1.94804 -0.00155 -0.00444 0.00000 -0.00443 1.94361 A14 1.92956 0.00038 -0.00674 0.00000 -0.00673 1.92283 A15 1.92971 0.00017 -0.00527 0.00000 -0.00526 1.92445 A16 1.88668 0.00041 0.00487 0.00000 0.00488 1.89155 A17 1.88111 0.00078 0.00653 0.00000 0.00653 1.88765 A18 1.88670 -0.00013 0.00577 0.00000 0.00578 1.89248 A19 1.94806 -0.00168 -0.00445 0.00000 -0.00445 1.94361 A20 1.92957 0.00007 -0.00516 0.00000 -0.00515 1.92442 A21 1.92970 0.00008 -0.00684 0.00000 -0.00683 1.92286 A22 1.88085 0.00076 0.00674 0.00000 0.00674 1.88759 A23 1.88693 0.00079 0.00468 0.00000 0.00468 1.89161 A24 1.88670 0.00005 0.00577 0.00000 0.00578 1.89248 A25 3.14376 -0.00163 -0.00204 0.00000 -0.00149 3.14228 A26 3.21395 -0.00340 -0.06385 0.00000 -0.06328 3.15067 A27 3.13162 0.00398 0.01155 0.00000 0.01101 3.14263 A28 2.77507 0.01506 0.36752 0.00000 0.36636 3.14144 D1 0.07065 -0.00205 -0.03708 0.00000 -0.03806 0.03260 D2 -2.23411 0.00232 0.10206 0.00000 0.10332 -2.13079 D3 2.07275 0.00001 0.02254 0.00000 0.02223 2.09499 D4 2.23098 -0.00230 -0.09965 0.00000 -0.10091 2.13007 D5 -0.07378 0.00206 0.03950 0.00000 0.04047 -0.03332 D6 -2.05010 -0.00025 -0.04002 0.00000 -0.04062 -2.09072 D7 -1.99900 -0.00207 -0.06202 0.00000 -0.06268 -2.06168 D8 1.97942 0.00230 0.07712 0.00000 0.07870 2.05812 D9 0.00310 -0.00001 -0.00239 0.00000 -0.00239 0.00071 D10 1.00781 -0.00086 0.00294 0.00000 0.00259 1.01040 D11 3.10851 -0.00112 0.00163 0.00000 0.00129 3.10979 D12 -1.08597 -0.00094 0.00115 0.00000 0.00080 -1.08516 D13 -3.11625 0.00166 -0.01014 0.00000 -0.00978 -3.12603 D14 -1.01555 0.00140 -0.01145 0.00000 -0.01109 -1.02664 D15 1.07316 0.00158 -0.01193 0.00000 -0.01157 1.06159 D16 -1.04548 -0.00019 0.00781 0.00000 0.00780 -1.03768 D17 1.05522 -0.00046 0.00651 0.00000 0.00649 1.06171 D18 -3.13925 -0.00027 0.00602 0.00000 0.00600 -3.13324 D19 -1.00713 0.00237 -0.00346 0.00000 -0.00293 -1.01006 D20 1.08623 0.00227 -0.00135 0.00000 -0.00082 1.08541 D21 -3.10825 0.00243 -0.00183 0.00000 -0.00130 -3.10955 D22 3.11598 -0.00199 0.01035 0.00000 0.01008 3.12606 D23 -1.07385 -0.00209 0.01246 0.00000 0.01219 -1.06166 D24 1.01486 -0.00193 0.01198 0.00000 0.01171 1.02657 D25 1.04950 -0.00025 -0.01092 0.00000 -0.01118 1.03832 D26 -3.14033 -0.00035 -0.00880 0.00000 -0.00906 3.13379 D27 -1.05162 -0.00019 -0.00928 0.00000 -0.00955 -1.06117 Item Value Threshold Converged? Maximum Force 0.015058 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.418716 0.001800 NO RMS Displacement 0.149828 0.001200 NO Predicted change in Energy=-1.710121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071009 -0.043019 0.000654 2 6 0 1.383643 -0.693110 -0.006109 3 6 0 2.468740 -1.230988 -0.012738 4 6 0 3.783223 -1.896159 -0.026356 5 6 0 4.914385 -0.845674 0.020779 6 1 0 4.830601 -0.209053 0.907310 7 1 0 5.891329 -1.342847 0.043301 8 1 0 4.872966 -0.203921 -0.865136 9 6 0 3.903688 -2.814991 -1.261902 10 1 0 3.107591 -3.566187 -1.279302 11 1 0 3.835760 -2.224738 -2.181355 12 1 0 4.869162 -3.334517 -1.254024 13 1 0 3.846742 -2.516198 0.876849 14 1 0 0.187934 1.046136 0.005654 15 1 0 -0.500290 -0.333508 -0.887710 16 1 0 -0.492982 -0.337708 0.891296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464811 0.000000 3 C 2.675923 1.211112 0.000000 4 C 4.149143 2.684347 1.473263 0.000000 5 C 4.909476 3.534139 2.476039 1.544431 0.000000 6 H 4.848022 3.598634 2.732989 2.194325 1.094643 7 H 5.963850 4.554540 3.424875 2.180624 1.096407 8 H 4.882036 3.626653 2.749864 2.180541 1.094718 9 C 4.895642 3.525624 2.475591 1.544454 2.558318 10 H 4.824089 3.584354 2.732301 2.194390 3.515097 11 H 4.867691 3.618074 2.749397 2.180538 2.813299 12 H 5.952348 4.547875 3.424566 2.180666 2.796696 13 H 4.597879 3.189063 2.083751 1.097389 2.159483 14 H 1.095424 2.110648 3.222997 4.645883 5.091023 15 H 1.095424 2.110861 3.222760 4.640290 5.514197 16 H 1.094610 2.110301 3.222891 4.642929 5.500495 6 7 8 9 10 6 H 0.000000 7 H 1.776835 0.000000 8 H 1.772960 1.777490 0.000000 9 C 3.515048 2.796691 2.813291 0.000000 10 H 4.361237 3.800226 3.820067 1.094700 0.000000 11 H 3.820020 3.154710 2.625249 1.094718 1.772968 12 H 3.800181 2.587398 3.154659 1.096407 1.776919 13 H 2.508351 2.500378 3.071526 2.160272 2.509544 14 H 4.893143 6.183638 4.926504 5.506526 5.607944 15 H 5.626365 6.537456 5.374865 5.068807 4.860079 16 H 5.325162 6.518346 5.647686 5.486703 5.300821 11 12 13 14 15 11 H 0.000000 12 H 1.777491 0.000000 13 H 3.072081 2.501121 0.000000 14 H 5.365469 6.533820 5.180355 0.000000 15 H 4.904243 6.162082 5.174407 1.781899 0.000000 16 H 5.633833 6.506601 4.855846 1.778491 1.779026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013462 0.000034 0.125028 2 6 0 1.561001 0.005509 -0.064703 3 6 0 0.360008 0.009145 -0.220898 4 6 0 -1.100753 0.000254 -0.412212 5 6 0 -1.727139 1.274694 0.195004 6 1 0 -1.300821 2.179406 -0.249957 7 1 0 -2.810014 1.282340 0.023448 8 1 0 -1.547464 1.308189 1.274357 9 6 0 -1.710429 -1.283568 0.192301 10 1 0 -1.272285 -2.181735 -0.254571 11 1 0 -1.530245 -1.317002 1.271571 12 1 0 -2.793126 -1.305001 0.020788 13 1 0 -1.290271 0.000810 -1.493112 14 1 0 3.325568 0.888600 0.684487 15 1 0 3.319730 -0.893285 0.680128 16 1 0 3.522029 0.001272 -0.844265 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3942754 1.7041825 1.4742414 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1960981508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.503376 0.501300 0.497712 0.497588 Ang= 119.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.004783 -0.004825 0.007666 Ang= 1.17 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606424121 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.007450195 -0.003292680 -0.000210756 2 6 0.001972223 -0.000795754 -0.000306029 3 6 -0.001886159 -0.000456796 0.001218711 4 6 -0.005082540 0.004767446 -0.002680405 5 6 0.000746853 -0.003256586 -0.000027885 6 1 -0.000479112 -0.000292163 -0.000097739 7 1 0.000373758 0.000390332 -0.000152245 8 1 0.000310774 0.000430614 -0.000287606 9 6 0.002408042 0.000146470 0.002239819 10 1 -0.000082430 0.000453599 0.000376952 11 1 0.000062621 -0.000037816 -0.000581136 12 1 0.000087666 -0.000169469 -0.000502114 13 1 0.001776375 -0.001502237 0.000796024 14 1 -0.002708213 0.000935130 -0.000227669 15 1 -0.002331306 0.001557363 0.000243800 16 1 -0.002618748 0.001122545 0.000198278 ------------------------------------------------------------------- Cartesian Forces: Max 0.007450195 RMS 0.001970512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002951922 RMS 0.001059309 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00237 0.00237 0.02657 Eigenvalues --- 0.03309 0.03565 0.03919 0.04986 0.05155 Eigenvalues --- 0.05444 0.05449 0.05572 0.05572 0.07463 Eigenvalues --- 0.08143 0.11721 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16104 0.16208 Eigenvalues --- 0.16541 0.16907 0.27292 0.28512 0.28522 Eigenvalues --- 0.29654 0.34446 0.34796 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34916 1.05218 RFO step: Lambda=-1.00362261D-03 EMin= 2.29999966D-03 Quartic linear search produced a step of 0.00616. Iteration 1 RMS(Cart)= 0.09776899 RMS(Int)= 0.00297137 Iteration 2 RMS(Cart)= 0.00657230 RMS(Int)= 0.00058789 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00058787 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00058787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76809 0.00033 -0.00007 -0.01324 -0.01332 2.75477 R2 2.07005 0.00064 0.00001 0.00363 0.00363 2.07369 R3 2.07005 0.00061 0.00001 0.00353 0.00354 2.07359 R4 2.06851 0.00121 0.00001 0.00632 0.00633 2.07484 R5 2.28867 -0.00179 0.00001 -0.00062 -0.00061 2.28806 R6 2.78406 -0.00030 -0.00006 -0.01369 -0.01375 2.77031 R7 2.91855 -0.00118 0.00000 -0.00640 -0.00642 2.91214 R8 2.91860 -0.00127 0.00000 -0.00660 -0.00660 2.91200 R9 2.07376 0.00161 0.00001 0.00875 0.00876 2.08253 R10 2.06858 -0.00021 0.00000 -0.00048 -0.00045 2.06813 R11 2.07191 0.00015 0.00001 0.00196 0.00197 2.07388 R12 2.06872 0.00047 0.00001 0.00293 0.00294 2.07165 R13 2.06868 -0.00026 0.00000 -0.00033 -0.00033 2.06836 R14 2.06872 0.00046 0.00001 0.00290 0.00291 2.07163 R15 2.07191 0.00015 0.00001 0.00197 0.00197 2.07388 A1 1.92371 0.00291 0.00002 0.02542 0.02561 1.94932 A2 1.92401 0.00271 0.00002 0.02574 0.02504 1.94905 A3 1.92409 0.00256 0.00003 0.03013 0.02955 1.95364 A4 1.89973 -0.00295 -0.00003 -0.03368 -0.03370 1.86603 A5 1.89543 -0.00263 -0.00003 -0.02621 -0.02593 1.86950 A6 1.89626 -0.00282 -0.00002 -0.02364 -0.02496 1.87130 A7 1.92421 0.00128 0.00002 0.02261 0.02287 1.94708 A8 1.92367 0.00116 0.00001 0.02027 0.01984 1.94350 A9 1.87458 -0.00012 0.00001 0.01631 0.01655 1.89113 A10 1.95190 -0.00172 0.00000 -0.02066 -0.01954 1.93236 A11 1.89315 -0.00020 -0.00002 -0.01963 -0.02013 1.87302 A12 1.89418 -0.00039 -0.00002 -0.01883 -0.02085 1.87333 A13 1.94361 -0.00098 0.00001 -0.00751 -0.00753 1.93608 A14 1.92283 0.00083 0.00001 0.01005 0.01005 1.93288 A15 1.92445 0.00052 0.00001 0.00579 0.00579 1.93024 A16 1.89155 0.00009 -0.00001 -0.00077 -0.00075 1.89080 A17 1.88765 0.00006 -0.00001 -0.00348 -0.00346 1.88419 A18 1.89248 -0.00054 -0.00001 -0.00439 -0.00445 1.88803 A19 1.94361 -0.00098 0.00001 -0.00749 -0.00747 1.93614 A20 1.92442 0.00051 0.00001 0.00560 0.00559 1.93001 A21 1.92286 0.00080 0.00001 0.00990 0.00990 1.93276 A22 1.88759 0.00008 -0.00001 -0.00353 -0.00353 1.88405 A23 1.89161 0.00010 -0.00001 -0.00052 -0.00051 1.89110 A24 1.89248 -0.00052 -0.00001 -0.00427 -0.00432 1.88816 A25 3.14228 -0.00027 0.00001 -0.00228 -0.00119 3.14108 A26 3.15067 -0.00070 0.00012 -0.15293 -0.15148 2.99919 A27 3.14263 -0.00010 -0.00002 -0.00988 -0.01048 3.13214 A28 3.14144 0.00052 -0.00068 -0.00806 -0.00988 3.13155 D1 0.03260 -0.00024 0.00006 0.01053 0.01007 0.04267 D2 -2.13079 0.00044 -0.00018 0.00781 0.00880 -2.12199 D3 2.09499 0.00000 -0.00004 -0.03893 -0.03984 2.05514 D4 2.13007 -0.00040 0.00017 0.00254 0.00193 2.13200 D5 -0.03332 0.00028 -0.00007 -0.00019 0.00066 -0.03266 D6 -2.09072 -0.00016 0.00007 -0.04692 -0.04798 -2.13871 D7 -2.06168 -0.00029 0.00011 0.03907 0.03915 -2.02253 D8 2.05812 0.00040 -0.00013 0.03635 0.03788 2.09600 D9 0.00071 -0.00004 0.00000 -0.01039 -0.01076 -0.01005 D10 1.01040 -0.00033 -0.00001 -0.00512 -0.00524 1.00516 D11 3.10979 -0.00031 -0.00001 -0.00430 -0.00445 3.10534 D12 -1.08516 -0.00012 0.00000 0.00030 0.00019 -1.08497 D13 -3.12603 0.00088 0.00002 0.02268 0.02290 -3.10313 D14 -1.02664 0.00090 0.00002 0.02350 0.02369 -1.00295 D15 1.06159 0.00108 0.00002 0.02810 0.02833 1.08992 D16 -1.03768 -0.00079 -0.00001 -0.02609 -0.02614 -1.06382 D17 1.06171 -0.00077 -0.00001 -0.02526 -0.02535 1.03637 D18 -3.13324 -0.00059 -0.00001 -0.02066 -0.02071 3.12923 D19 -1.01006 0.00041 0.00001 0.00614 0.00684 -1.00322 D20 1.08541 0.00020 0.00001 0.00055 0.00123 1.08664 D21 -3.10955 0.00039 0.00001 0.00508 0.00580 -3.10375 D22 3.12606 -0.00086 -0.00002 -0.02299 -0.02302 3.10304 D23 -1.06166 -0.00107 -0.00002 -0.02858 -0.02863 -1.09028 D24 1.02657 -0.00088 -0.00002 -0.02405 -0.02406 1.00251 D25 1.03832 0.00069 0.00002 0.02627 0.02560 1.06392 D26 3.13379 0.00049 0.00001 0.02068 0.01999 -3.12940 D27 -1.06117 0.00067 0.00002 0.02522 0.02456 -1.03661 Item Value Threshold Converged? Maximum Force 0.002952 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.268711 0.001800 NO RMS Displacement 0.096879 0.001200 NO Predicted change in Energy=-5.205630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102122 0.003748 0.039916 2 6 0 1.358358 -0.731738 -0.037577 3 6 0 2.400615 -1.345293 -0.094649 4 6 0 3.746242 -1.926094 -0.061846 5 6 0 4.832361 -0.835100 0.007932 6 1 0 4.688406 -0.195643 0.884342 7 1 0 5.831623 -1.284698 0.069016 8 1 0 4.797616 -0.198776 -0.884086 9 6 0 3.985182 -2.856866 -1.266477 10 1 0 3.238336 -3.656413 -1.297060 11 1 0 3.918341 -2.296034 -2.206041 12 1 0 4.980584 -3.315738 -1.211610 13 1 0 3.837655 -2.538711 0.849640 14 1 0 0.267835 1.088297 0.061449 15 1 0 -0.542773 -0.203614 -0.823316 16 1 0 -0.469002 -0.253808 0.941579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457764 0.000000 3 C 2.668537 1.210787 0.000000 4 C 4.124834 2.670030 1.465987 0.000000 5 C 4.804149 3.475838 2.486807 1.541036 0.000000 6 H 4.667635 3.496649 2.741187 2.185728 1.094405 7 H 5.872660 4.508573 3.435444 2.185710 1.097449 8 H 4.789829 3.581776 2.771882 2.182909 1.096272 9 C 4.996792 3.595353 2.483724 1.540962 2.535620 10 H 5.002012 3.697882 2.736575 2.185801 3.493383 11 H 4.989674 3.701725 2.768641 2.182669 2.805609 12 H 6.031973 4.601730 3.433146 2.185559 2.768179 13 H 4.590638 3.193621 2.093087 1.102027 2.144809 14 H 1.097347 2.124047 3.239672 4.604461 4.953505 15 H 1.097295 2.123817 3.240049 4.684273 5.475565 16 H 1.097959 2.127535 3.240340 4.644532 5.414244 6 7 8 9 10 6 H 0.000000 7 H 1.777005 0.000000 8 H 1.771800 1.776739 0.000000 9 C 3.493230 2.768501 2.805657 0.000000 10 H 4.340293 3.770455 3.815384 1.094527 0.000000 11 H 3.815116 3.139958 2.630434 1.096258 1.771802 12 H 3.770063 2.547428 3.139458 1.097451 1.777298 13 H 2.492981 2.481498 3.066371 2.144979 2.493343 14 H 4.676227 6.048710 4.803072 5.580892 5.760355 15 H 5.502853 6.526709 5.340737 5.266736 5.142280 16 H 5.158053 6.443755 5.574347 5.611699 5.507592 11 12 13 14 15 11 H 0.000000 12 H 1.776809 0.000000 13 H 3.066364 2.481694 0.000000 14 H 5.470045 6.574663 5.149761 0.000000 15 H 5.117781 6.351657 5.238283 1.763215 0.000000 16 H 5.772951 6.611324 4.876117 1.766013 1.767148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.007593 0.001487 0.120379 2 6 0 1.562799 -0.075177 -0.057859 3 6 0 0.363714 -0.137898 -0.213636 4 6 0 -1.083827 -0.004944 -0.403548 5 6 0 -1.610370 1.325057 0.169725 6 1 0 -1.101204 2.177764 -0.290017 7 1 0 -2.687811 1.427305 -0.012105 8 1 0 -1.440088 1.372934 1.251632 9 6 0 -1.841905 -1.199699 0.206733 10 1 0 -1.497610 -2.143926 -0.226725 11 1 0 -1.679844 -1.246270 1.289945 12 1 0 -2.920480 -1.109198 0.025397 13 1 0 -1.292986 -0.001433 -1.485539 14 1 0 3.303068 0.917082 0.648158 15 1 0 3.388754 -0.843025 0.708233 16 1 0 3.540177 -0.004185 -0.839743 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5222878 1.6999049 1.4740634 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3931959450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.45D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.013464 0.000646 0.016125 Ang= 2.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.605871555 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004165505 0.000763177 -0.001210200 2 6 0.000980452 -0.001569811 -0.000202008 3 6 0.000716047 0.007075955 0.004839711 4 6 0.003561836 -0.006269386 -0.002146306 5 6 -0.000380857 0.002530132 0.000284757 6 1 0.000099603 0.000366070 0.000069814 7 1 -0.001142619 -0.000508183 -0.000044055 8 1 0.000002035 -0.000153297 0.000237800 9 6 0.000145041 -0.001457136 -0.001251876 10 1 -0.000002606 -0.000345322 -0.000381957 11 1 0.000065442 -0.000125048 0.000165534 12 1 -0.000742784 0.000460376 0.000277142 13 1 -0.001125676 0.000503224 -0.000444457 14 1 0.001142667 -0.000165914 0.000111043 15 1 -0.000021851 -0.000480353 -0.000145733 16 1 0.000868773 -0.000624484 -0.000159208 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075955 RMS 0.001888787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009263001 RMS 0.001486327 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 5.53D-04 DEPred=-5.21D-04 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.14D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68029. Iteration 1 RMS(Cart)= 0.06450825 RMS(Int)= 0.00131723 Iteration 2 RMS(Cart)= 0.00318189 RMS(Int)= 0.00012556 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00012555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75477 0.00155 0.00906 0.00000 0.00906 2.76383 R2 2.07369 0.00001 -0.00247 0.00000 -0.00247 2.07121 R3 2.07359 0.00022 -0.00240 0.00000 -0.00240 2.07118 R4 2.07484 -0.00044 -0.00430 0.00000 -0.00430 2.07054 R5 2.28806 -0.00009 0.00042 0.00000 0.00042 2.28847 R6 2.77031 0.00234 0.00935 0.00000 0.00935 2.77967 R7 2.91214 0.00063 0.00437 0.00000 0.00437 2.91650 R8 2.91200 0.00173 0.00449 0.00000 0.00449 2.91649 R9 2.08253 -0.00074 -0.00596 0.00000 -0.00596 2.07657 R10 2.06813 0.00022 0.00031 0.00000 0.00030 2.06843 R11 2.07388 -0.00083 -0.00134 0.00000 -0.00134 2.07254 R12 2.07165 -0.00028 -0.00200 0.00000 -0.00200 2.06966 R13 2.06836 0.00027 0.00022 0.00000 0.00022 2.06858 R14 2.07163 -0.00021 -0.00198 0.00000 -0.00198 2.06965 R15 2.07388 -0.00085 -0.00134 0.00000 -0.00134 2.07254 A1 1.94932 -0.00198 -0.01742 0.00000 -0.01746 1.93187 A2 1.94905 0.00082 -0.01704 0.00000 -0.01689 1.93217 A3 1.95364 -0.00111 -0.02010 0.00000 -0.01998 1.93366 A4 1.86603 0.00097 0.02293 0.00000 0.02293 1.88895 A5 1.86950 -0.00027 0.01764 0.00000 0.01758 1.88708 A6 1.87130 0.00176 0.01698 0.00000 0.01727 1.88857 A7 1.94708 -0.00248 -0.01556 0.00000 -0.01559 1.93148 A8 1.94350 0.00131 -0.01350 0.00000 -0.01341 1.93009 A9 1.89113 -0.00006 -0.01126 0.00000 -0.01132 1.87981 A10 1.93236 0.00117 0.01329 0.00000 0.01305 1.94541 A11 1.87302 -0.00064 0.01369 0.00000 0.01379 1.88681 A12 1.87333 0.00072 0.01418 0.00000 0.01463 1.88796 A13 1.93608 0.00069 0.00512 0.00000 0.00512 1.94120 A14 1.93288 -0.00146 -0.00684 0.00000 -0.00684 1.92605 A15 1.93024 0.00015 -0.00394 0.00000 -0.00393 1.92630 A16 1.89080 0.00038 0.00051 0.00000 0.00051 1.89131 A17 1.88419 -0.00024 0.00235 0.00000 0.00235 1.88654 A18 1.88803 0.00052 0.00303 0.00000 0.00304 1.89107 A19 1.93614 0.00074 0.00508 0.00000 0.00508 1.94122 A20 1.93001 0.00003 -0.00380 0.00000 -0.00380 1.92621 A21 1.93276 -0.00063 -0.00674 0.00000 -0.00673 1.92603 A22 1.88405 -0.00025 0.00240 0.00000 0.00240 1.88646 A23 1.89110 -0.00007 0.00035 0.00000 0.00034 1.89144 A24 1.88816 0.00018 0.00294 0.00000 0.00295 1.89111 A25 3.14108 0.00296 0.00081 0.00000 0.00060 3.14168 A26 2.99919 0.00926 0.10305 0.00000 0.10280 3.10199 A27 3.13214 0.00090 0.00713 0.00000 0.00724 3.13938 A28 3.13155 0.00208 0.00672 0.00000 0.00694 3.13849 D1 0.04267 -0.00008 -0.00685 0.00000 -0.00673 0.03594 D2 -2.12199 -0.00062 -0.00598 0.00000 -0.00625 -2.12824 D3 2.05514 0.00136 0.02710 0.00000 0.02730 2.08244 D4 2.13200 0.00009 -0.00131 0.00000 -0.00113 2.13087 D5 -0.03266 -0.00045 -0.00045 0.00000 -0.00065 -0.03331 D6 -2.13871 0.00154 0.03264 0.00000 0.03289 -2.10581 D7 -2.02253 -0.00092 -0.02664 0.00000 -0.02662 -2.04915 D8 2.09600 -0.00146 -0.02577 0.00000 -0.02614 2.06986 D9 -0.01005 0.00053 0.00732 0.00000 0.00740 -0.00265 D10 1.00516 -0.00082 0.00356 0.00000 0.00359 1.00875 D11 3.10534 -0.00086 0.00303 0.00000 0.00306 3.10840 D12 -1.08497 -0.00107 -0.00013 0.00000 -0.00011 -1.08508 D13 -3.10313 -0.00006 -0.01558 0.00000 -0.01562 -3.11876 D14 -1.00295 -0.00010 -0.01612 0.00000 -0.01616 -1.01910 D15 1.08992 -0.00031 -0.01927 0.00000 -0.01932 1.07060 D16 -1.06382 0.00106 0.01778 0.00000 0.01780 -1.04602 D17 1.03637 0.00102 0.01724 0.00000 0.01727 1.05363 D18 3.12923 0.00081 0.01409 0.00000 0.01410 -3.13985 D19 -1.00322 -0.00088 -0.00465 0.00000 -0.00479 -1.00802 D20 1.08664 -0.00069 -0.00084 0.00000 -0.00098 1.08566 D21 -3.10375 -0.00086 -0.00395 0.00000 -0.00409 -3.10784 D22 3.10304 0.00053 0.01566 0.00000 0.01566 3.11870 D23 -1.09028 0.00071 0.01947 0.00000 0.01948 -1.07081 D24 1.00251 0.00054 0.01637 0.00000 0.01636 1.01887 D25 1.06392 0.00024 -0.01742 0.00000 -0.01727 1.04665 D26 -3.12940 0.00042 -0.01360 0.00000 -0.01345 3.14033 D27 -1.03661 0.00026 -0.01671 0.00000 -0.01657 -1.05318 Item Value Threshold Converged? Maximum Force 0.009263 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.184016 0.001800 NO RMS Displacement 0.065513 0.001200 NO Predicted change in Energy=-1.506310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079406 -0.026832 0.013560 2 6 0 1.374649 -0.705488 -0.015577 3 6 0 2.446760 -1.268165 -0.038224 4 6 0 3.772132 -1.906163 -0.037348 5 6 0 4.888773 -0.842162 0.016793 6 1 0 4.785783 -0.204307 0.900313 7 1 0 5.873420 -1.323947 0.051329 8 1 0 4.848967 -0.202259 -0.871146 9 6 0 3.930785 -2.829394 -1.263874 10 1 0 3.150427 -3.596730 -1.285853 11 1 0 3.862386 -2.248287 -2.189683 12 1 0 4.906672 -3.329370 -1.241286 13 1 0 3.844985 -2.524069 0.868414 14 1 0 0.212425 1.061056 0.023916 15 1 0 -0.516403 -0.291017 -0.867623 16 1 0 -0.487668 -0.309350 0.907500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462558 0.000000 3 C 2.673566 1.211008 0.000000 4 C 4.143755 2.681422 1.470936 0.000000 5 C 4.877990 3.516930 2.479503 1.543346 0.000000 6 H 4.792475 3.567334 2.735631 2.191577 1.094566 7 H 5.937553 4.541576 3.428284 2.182258 1.096740 8 H 4.854091 3.613327 2.756903 2.181303 1.095215 9 C 4.931461 3.550078 2.478302 1.543338 2.550870 10 H 4.885061 3.623020 2.733851 2.191644 3.508045 11 H 4.909184 3.646341 2.755614 2.181224 2.810550 12 H 5.981964 4.567527 3.427402 2.182238 2.787344 13 H 4.598538 3.192372 2.086701 1.098872 2.154893 14 H 1.096039 2.114947 3.228217 4.634615 5.048814 15 H 1.096022 2.115146 3.228475 4.657208 5.504714 16 H 1.095681 2.115944 3.228713 4.646336 5.475707 6 7 8 9 10 6 H 0.000000 7 H 1.776886 0.000000 8 H 1.772587 1.777259 0.000000 9 C 3.507964 2.787465 2.810539 0.000000 10 H 4.354567 3.790553 3.818306 1.094645 0.000000 11 H 3.818192 3.149730 2.626426 1.095210 1.772595 12 H 3.790393 2.574330 3.149469 1.096741 1.777038 13 H 2.503481 2.494488 3.069992 2.155744 2.504771 14 H 4.825435 6.142952 4.888213 5.533552 5.660594 15 H 5.589838 6.537680 5.366106 5.135937 4.954624 16 H 5.274502 6.498144 5.626253 5.530661 5.371536 11 12 13 14 15 11 H 0.000000 12 H 1.777281 0.000000 13 H 3.070555 2.495300 0.000000 14 H 5.401295 6.550765 5.173180 0.000000 15 H 4.975193 6.227435 5.198273 1.775987 0.000000 16 H 5.681108 6.544975 4.866044 1.774503 1.775450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013189 0.000097 0.124006 2 6 0 1.562823 -0.020857 -0.063273 3 6 0 0.362127 -0.038193 -0.220021 4 6 0 -1.096046 -0.000883 -0.409744 5 6 0 -1.690083 1.292383 0.187332 6 1 0 -1.236640 2.181224 -0.262586 7 1 0 -2.772250 1.330878 0.013341 8 1 0 -1.512967 1.329979 1.267476 9 6 0 -1.754618 -1.257650 0.197470 10 1 0 -1.346831 -2.171914 -0.245337 11 1 0 -1.579181 -1.295592 1.277872 12 1 0 -2.837411 -1.242606 0.023768 13 1 0 -1.292454 0.000513 -1.490920 14 1 0 3.319721 0.897484 0.673583 15 1 0 3.343529 -0.878266 0.690240 16 1 0 3.530135 -0.001078 -0.842060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4331320 1.7012762 1.4731170 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2283810804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004283 0.000178 0.005297 Ang= 0.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.009192 -0.000466 -0.010826 Ang= -1.63 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606583932 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003690729 -0.002162134 -0.000651443 2 6 0.001913239 -0.001184033 -0.000273936 3 6 -0.001051209 0.002084703 0.002377398 4 6 -0.002609268 0.001212004 -0.002572859 5 6 0.000423542 -0.001376561 0.000111298 6 1 -0.000277194 -0.000084370 -0.000047551 7 1 -0.000142258 0.000104335 -0.000110721 8 1 0.000206959 0.000241414 -0.000112778 9 6 0.001589848 -0.000336888 0.001156523 10 1 -0.000070130 0.000195732 0.000124443 11 1 0.000067992 -0.000069364 -0.000334565 12 1 -0.000155946 0.000041434 -0.000233989 13 1 0.000904997 -0.000835175 0.000377618 14 1 -0.001468448 0.000619035 -0.000080485 15 1 -0.001555220 0.000936992 0.000184325 16 1 -0.001467634 0.000612875 0.000086723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690729 RMS 0.001177042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002585090 RMS 0.000720801 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00591 0.02573 Eigenvalues --- 0.03244 0.03764 0.03997 0.04935 0.05351 Eigenvalues --- 0.05454 0.05472 0.05548 0.05590 0.07572 Eigenvalues --- 0.08206 0.12137 0.15996 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16113 0.16272 Eigenvalues --- 0.16686 0.17494 0.28135 0.28512 0.28565 Eigenvalues --- 0.30042 0.34309 0.34780 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34815 0.34869 Eigenvalues --- 0.34910 1.04035 RFO step: Lambda=-2.54641503D-03 EMin= 2.29999865D-03 Quartic linear search produced a step of 0.00000. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.06033927 RMS(Int)= 0.00128697 Iteration 2 RMS(Cart)= 0.00255358 RMS(Int)= 0.00035983 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00035983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76383 0.00070 0.00000 -0.00665 -0.00666 2.75718 R2 2.07121 0.00044 0.00000 0.00296 0.00296 2.07418 R3 2.07118 0.00047 0.00000 0.00292 0.00292 2.07410 R4 2.07054 0.00067 0.00000 0.00529 0.00529 2.07583 R5 2.28847 -0.00155 0.00000 -0.00130 -0.00130 2.28717 R6 2.77967 0.00034 0.00000 -0.00763 -0.00762 2.77205 R7 2.91650 -0.00062 0.00000 -0.00580 -0.00580 2.91070 R8 2.91649 -0.00032 0.00000 -0.00563 -0.00563 2.91086 R9 2.07657 0.00084 0.00000 0.00722 0.00722 2.08379 R10 2.06843 -0.00007 0.00000 -0.00060 -0.00061 2.06782 R11 2.07254 -0.00018 0.00000 0.00113 0.00113 2.07367 R12 2.06966 0.00022 0.00000 0.00228 0.00228 2.07193 R13 2.06858 -0.00009 0.00000 -0.00052 -0.00052 2.06806 R14 2.06965 0.00024 0.00000 0.00227 0.00227 2.07192 R15 2.07254 -0.00016 0.00000 0.00114 0.00114 2.07368 A1 1.93187 0.00133 0.00000 0.02146 0.02100 1.95287 A2 1.93217 0.00205 0.00000 0.02315 0.02320 1.95537 A3 1.93366 0.00132 0.00000 0.02502 0.02461 1.95828 A4 1.88895 -0.00169 0.00000 -0.02872 -0.02872 1.86023 A5 1.88708 -0.00184 0.00000 -0.02363 -0.02444 1.86264 A6 1.88857 -0.00137 0.00000 -0.02044 -0.02035 1.86822 A7 1.93148 0.00008 0.00000 0.01822 0.01801 1.94949 A8 1.93009 0.00119 0.00000 0.01848 0.01877 1.94886 A9 1.87981 -0.00008 0.00000 0.01387 0.01405 1.89387 A10 1.94541 -0.00076 0.00000 -0.01807 -0.01794 1.92747 A11 1.88681 -0.00038 0.00000 -0.01782 -0.01918 1.86763 A12 1.88796 -0.00008 0.00000 -0.01529 -0.01526 1.87270 A13 1.94120 -0.00043 0.00000 -0.00728 -0.00727 1.93393 A14 1.92605 0.00006 0.00000 0.00760 0.00759 1.93363 A15 1.92630 0.00040 0.00000 0.00490 0.00488 1.93119 A16 1.89131 0.00019 0.00000 0.00015 0.00016 1.89147 A17 1.88654 -0.00003 0.00000 -0.00224 -0.00224 1.88430 A18 1.89107 -0.00019 0.00000 -0.00332 -0.00335 1.88772 A19 1.94122 -0.00041 0.00000 -0.00721 -0.00720 1.93402 A20 1.92621 0.00035 0.00000 0.00463 0.00462 1.93083 A21 1.92603 0.00032 0.00000 0.00798 0.00798 1.93401 A22 1.88646 -0.00003 0.00000 -0.00235 -0.00235 1.88411 A23 1.89144 0.00005 0.00000 0.00010 0.00012 1.89156 A24 1.89111 -0.00029 0.00000 -0.00337 -0.00341 1.88770 A25 3.14168 0.00084 0.00000 0.00274 0.00207 3.14375 A26 3.10199 0.00259 0.00000 0.08783 0.08695 3.18893 A27 3.13938 0.00016 0.00000 -0.00706 -0.00729 3.13208 A28 3.13849 0.00093 0.00000 0.04807 0.04766 3.18615 D1 0.03594 -0.00019 0.00000 -0.00191 -0.00231 0.03363 D2 -2.12824 0.00009 0.00000 0.00646 0.00654 -2.12170 D3 2.08244 0.00044 0.00000 0.02903 0.02997 2.11241 D4 2.13087 -0.00023 0.00000 -0.01371 -0.01430 2.11657 D5 -0.03331 0.00005 0.00000 -0.00535 -0.00545 -0.03876 D6 -2.10581 0.00040 0.00000 0.01722 0.01798 -2.08783 D7 -2.04915 -0.00049 0.00000 -0.02366 -0.02450 -2.07365 D8 2.06986 -0.00021 0.00000 -0.01530 -0.01565 2.05421 D9 -0.00265 0.00014 0.00000 0.00727 0.00777 0.00513 D10 1.00875 -0.00047 0.00000 -0.00513 -0.00550 1.00325 D11 3.10840 -0.00048 0.00000 -0.00466 -0.00505 3.10335 D12 -1.08508 -0.00042 0.00000 -0.00080 -0.00117 -1.08625 D13 -3.11876 0.00058 0.00000 0.01897 0.01882 -3.09994 D14 -1.01910 0.00058 0.00000 0.01943 0.01927 -0.99984 D15 1.07060 0.00064 0.00000 0.02329 0.02315 1.09375 D16 -1.04602 -0.00020 0.00000 -0.02160 -0.02107 -1.06709 D17 1.05363 -0.00020 0.00000 -0.02114 -0.02062 1.03301 D18 -3.13985 -0.00014 0.00000 -0.01728 -0.01674 3.12660 D19 -1.00802 0.00000 0.00000 0.00471 0.00458 -1.00343 D20 1.08566 -0.00007 0.00000 0.00012 -0.00001 1.08565 D21 -3.10784 0.00000 0.00000 0.00399 0.00388 -3.10396 D22 3.11870 -0.00042 0.00000 -0.01924 -0.01931 3.09939 D23 -1.07081 -0.00050 0.00000 -0.02383 -0.02390 -1.09471 D24 1.01887 -0.00043 0.00000 -0.01996 -0.02001 0.99887 D25 1.04665 0.00054 0.00000 0.02286 0.02304 1.06969 D26 3.14033 0.00046 0.00000 0.01828 0.01845 -3.12441 D27 -1.05318 0.00053 0.00000 0.02215 0.02234 -1.03084 Item Value Threshold Converged? Maximum Force 0.002585 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.184723 0.001800 NO RMS Displacement 0.059595 0.001200 NO Predicted change in Energy=-6.515401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064257 -0.059028 -0.008284 2 6 0 1.382611 -0.683839 0.010131 3 6 0 2.473978 -1.206701 0.030361 4 6 0 3.777550 -1.877469 -0.020404 5 6 0 4.939605 -0.867086 0.014234 6 1 0 4.883534 -0.240777 0.909760 7 1 0 5.906693 -1.385632 0.014808 8 1 0 4.905553 -0.208479 -0.861674 9 6 0 3.897963 -2.793605 -1.252843 10 1 0 3.099264 -3.541713 -1.260738 11 1 0 3.822692 -2.209147 -2.177431 12 1 0 4.862390 -3.317086 -1.256752 13 1 0 3.878055 -2.515389 0.873400 14 1 0 0.130676 1.036546 -0.015129 15 1 0 -0.513794 -0.343374 -0.896910 16 1 0 -0.537529 -0.333701 0.868682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459036 0.000000 3 C 2.669345 1.210321 0.000000 4 C 4.134661 2.676082 1.466904 0.000000 5 C 4.941911 3.561713 2.488958 1.540275 0.000000 6 H 4.909305 3.641716 2.740860 2.183385 1.094246 7 H 5.991200 4.578193 3.437410 2.185496 1.097337 8 H 4.918207 3.660209 2.775740 2.183038 1.096421 9 C 4.870743 3.517557 2.488495 1.540360 2.530213 10 H 4.786336 3.567835 2.740475 2.183623 3.487985 11 H 4.842938 3.614690 2.774576 2.182845 2.802146 12 H 5.932596 4.543989 3.437280 2.185847 2.761135 13 H 4.621270 3.213572 2.096380 1.102692 2.140551 14 H 1.097606 2.127840 3.244270 4.668104 5.172086 15 H 1.097566 2.129552 3.245296 4.640834 5.553739 16 H 1.098482 2.132286 3.245626 4.668362 5.568984 6 7 8 9 10 6 H 0.000000 7 H 1.777213 0.000000 8 H 1.771865 1.776567 0.000000 9 C 3.487855 2.761218 2.801986 0.000000 10 H 4.334843 3.762627 3.812136 1.094371 0.000000 11 H 3.811905 3.134828 2.628018 1.096412 1.771837 12 H 3.762698 2.537311 3.133909 1.097345 1.777382 13 H 2.487202 2.475663 3.063996 2.144460 2.492870 14 H 5.007657 6.263402 5.006613 5.513115 5.596831 15 H 5.692603 6.568118 5.421140 5.059043 4.839001 16 H 5.422015 6.585109 5.712876 5.497780 5.296417 11 12 13 14 15 11 H 0.000000 12 H 1.776556 0.000000 13 H 3.066663 2.479754 0.000000 14 H 5.370387 6.548652 5.239138 0.000000 15 H 4.891416 6.154331 5.209605 1.759847 0.000000 16 H 5.639825 6.525119 4.925156 1.762157 1.765778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.011281 -0.000948 0.130002 2 6 0 1.566169 0.027793 -0.069021 3 6 0 0.368318 0.049787 -0.240911 4 6 0 -1.088482 0.002160 -0.406053 5 6 0 -1.771420 1.241207 0.202886 6 1 0 -1.380891 2.159896 -0.245300 7 1 0 -2.855683 1.209241 0.037059 8 1 0 -1.592299 1.289499 1.283498 9 6 0 -1.686119 -1.287521 0.187463 10 1 0 -1.235133 -2.172413 -0.272132 11 1 0 -1.502670 -1.336940 1.267289 12 1 0 -2.770313 -1.326593 0.022652 13 1 0 -1.318818 0.004228 -1.484417 14 1 0 3.362621 0.865998 0.704202 15 1 0 3.333278 -0.893461 0.681719 16 1 0 3.561421 0.005682 -0.820768 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5117038 1.6942718 1.4719915 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2831965057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.008463 0.000038 -0.009728 Ang= -1.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606478572 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003804260 0.003074379 0.000560580 2 6 0.000214691 -0.000293508 0.000449945 3 6 -0.001655597 -0.001360140 -0.002214800 4 6 0.005748429 -0.002066093 0.002186890 5 6 0.000449991 0.002833225 0.000564179 6 1 0.000529755 0.000648864 0.000169979 7 1 -0.001104783 -0.000233996 0.000101324 8 1 0.000003284 -0.000175496 0.000261709 9 6 -0.002308664 -0.001119214 -0.001906197 10 1 -0.000072966 -0.000459309 -0.000581327 11 1 -0.000012080 -0.000142562 0.000331547 12 1 -0.000588066 0.000749969 0.000855770 13 1 -0.001417097 0.000796370 -0.000586491 14 1 0.001399484 0.000012365 0.000174575 15 1 0.001142138 -0.001285232 -0.000208642 16 1 0.001475742 -0.000979621 -0.000159041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005748429 RMS 0.001517317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003385021 RMS 0.000957165 Search for a local minimum. Step number 7 out of a maximum of 80 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 3 2 5 4 6 7 DE= 1.05D-04 DEPred=-6.52D-04 R=-1.62D-01 Trust test=-1.62D-01 RLast= 1.53D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00237 0.02477 0.03106 Eigenvalues --- 0.03344 0.03640 0.04043 0.04895 0.05339 Eigenvalues --- 0.05463 0.05468 0.05502 0.05552 0.06909 Eigenvalues --- 0.10510 0.12520 0.15574 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.16091 0.16594 Eigenvalues --- 0.17204 0.17755 0.22408 0.28559 0.28599 Eigenvalues --- 0.29075 0.34440 0.34747 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34814 0.34817 0.34840 Eigenvalues --- 0.35073 1.03028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.77706400D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43954 0.56046 Iteration 1 RMS(Cart)= 0.03381003 RMS(Int)= 0.00040209 Iteration 2 RMS(Cart)= 0.00091529 RMS(Int)= 0.00008152 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00008152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75718 0.00016 0.00373 0.00097 0.00470 2.76188 R2 2.07418 0.00010 -0.00166 0.00090 -0.00076 2.07342 R3 2.07410 -0.00010 -0.00163 0.00072 -0.00092 2.07318 R4 2.07583 -0.00069 -0.00297 0.00035 -0.00262 2.07321 R5 2.28717 -0.00017 0.00073 -0.00093 -0.00020 2.28697 R6 2.77205 0.00066 0.00427 0.00084 0.00511 2.77716 R7 2.91070 0.00194 0.00325 0.00168 0.00493 2.91563 R8 2.91086 0.00139 0.00315 0.00141 0.00456 2.91542 R9 2.08379 -0.00107 -0.00405 0.00022 -0.00383 2.07996 R10 2.06782 0.00049 0.00034 0.00055 0.00089 2.06872 R11 2.07367 -0.00086 -0.00063 -0.00131 -0.00194 2.07172 R12 2.07193 -0.00032 -0.00128 0.00004 -0.00124 2.07070 R13 2.06806 0.00037 0.00029 0.00034 0.00063 2.06869 R14 2.07192 -0.00035 -0.00127 0.00002 -0.00126 2.07066 R15 2.07368 -0.00088 -0.00064 -0.00130 -0.00194 2.07174 A1 1.95287 -0.00079 -0.01177 0.00345 -0.00817 1.94470 A2 1.95537 -0.00198 -0.01300 0.00193 -0.01108 1.94429 A3 1.95828 -0.00166 -0.01380 0.00005 -0.01364 1.94464 A4 1.86023 0.00175 0.01610 -0.00093 0.01519 1.87543 A5 1.86264 0.00211 0.01370 -0.00097 0.01297 1.87561 A6 1.86822 0.00096 0.01140 -0.00400 0.00736 1.87559 A7 1.94949 -0.00064 -0.01009 0.00026 -0.00977 1.93972 A8 1.94886 -0.00170 -0.01052 0.00115 -0.00941 1.93945 A9 1.89387 0.00015 -0.00788 -0.00251 -0.01046 1.88340 A10 1.92747 0.00216 0.01005 0.00493 0.01499 1.94246 A11 1.86763 0.00051 0.01075 -0.00074 0.01030 1.87793 A12 1.87270 -0.00042 0.00855 -0.00351 0.00501 1.87771 A13 1.93393 0.00122 0.00408 0.00210 0.00617 1.94010 A14 1.93363 -0.00128 -0.00425 -0.00349 -0.00774 1.92590 A15 1.93119 0.00003 -0.00274 0.00170 -0.00104 1.93015 A16 1.89147 0.00000 -0.00009 0.00048 0.00040 1.89187 A17 1.88430 -0.00041 0.00125 -0.00061 0.00063 1.88494 A18 1.88772 0.00044 0.00188 -0.00019 0.00169 1.88941 A19 1.93402 0.00121 0.00403 0.00216 0.00619 1.94021 A20 1.93083 -0.00001 -0.00259 0.00140 -0.00119 1.92964 A21 1.93401 -0.00154 -0.00447 -0.00330 -0.00776 1.92624 A22 1.88411 -0.00036 0.00131 -0.00046 0.00085 1.88496 A23 1.89156 0.00013 -0.00007 0.00035 0.00029 1.89185 A24 1.88770 0.00059 0.00191 -0.00015 0.00176 1.88946 A25 3.14375 -0.00135 -0.00116 -0.00089 -0.00188 3.14187 A26 3.18893 -0.00339 -0.04873 0.00025 -0.04829 3.14065 A27 3.13208 0.00011 0.00409 0.00011 0.00425 3.13633 A28 3.18615 -0.00047 -0.02671 0.00258 -0.02405 3.16210 D1 0.03363 0.00056 0.00129 0.00260 0.00396 0.03759 D2 -2.12170 -0.00058 -0.00367 -0.00398 -0.00768 -2.12938 D3 2.11241 -0.00057 -0.01680 0.00067 -0.01634 2.09607 D4 2.11657 0.00085 0.00801 0.00455 0.01267 2.12924 D5 -0.03876 -0.00029 0.00305 -0.00204 0.00103 -0.03773 D6 -2.08783 -0.00028 -0.01008 0.00261 -0.00763 -2.09546 D7 -2.07365 0.00086 0.01373 0.00129 0.01522 -2.05843 D8 2.05421 -0.00028 0.00877 -0.00529 0.00359 2.05779 D9 0.00513 -0.00027 -0.00436 -0.00064 -0.00507 0.00005 D10 1.00325 0.00049 0.00308 -0.01135 -0.00819 0.99506 D11 3.10335 0.00044 0.00283 -0.01166 -0.00875 3.09460 D12 -1.08625 0.00019 0.00065 -0.01306 -0.01233 -1.09858 D13 -3.09994 -0.00058 -0.01055 -0.00599 -0.01651 -3.11645 D14 -0.99984 -0.00062 -0.01080 -0.00630 -0.01708 -1.01691 D15 1.09375 -0.00088 -0.01297 -0.00770 -0.02066 1.07309 D16 -1.06709 0.00035 0.01181 -0.00799 0.00371 -1.06337 D17 1.03301 0.00030 0.01156 -0.00830 0.00315 1.03616 D18 3.12660 0.00005 0.00938 -0.00971 -0.00043 3.12617 D19 -1.00343 0.00010 -0.00257 0.01104 0.00848 -0.99495 D20 1.08565 0.00043 0.00001 0.01278 0.01280 1.09845 D21 -3.10396 0.00015 -0.00217 0.01135 0.00920 -3.09477 D22 3.09939 0.00057 0.01082 0.00619 0.01701 3.11641 D23 -1.09471 0.00089 0.01339 0.00793 0.02134 -1.07337 D24 0.99887 0.00062 0.01121 0.00650 0.01773 1.01659 D25 1.06969 -0.00095 -0.01291 0.00645 -0.00650 1.06319 D26 -3.12441 -0.00062 -0.01034 0.00819 -0.00218 -3.12658 D27 -1.03084 -0.00090 -0.01252 0.00676 -0.00578 -1.03662 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.108546 0.001800 NO RMS Displacement 0.034316 0.001200 NO Predicted change in Energy=-2.734880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072001 -0.040853 0.005507 2 6 0 1.378150 -0.696552 -0.003349 3 6 0 2.458856 -1.241231 -0.007314 4 6 0 3.776118 -1.892306 -0.033313 5 6 0 4.912865 -0.850267 0.016214 6 1 0 4.826094 -0.212617 0.901809 7 1 0 5.887828 -1.350809 0.044470 8 1 0 4.883521 -0.205613 -0.869371 9 6 0 3.915694 -2.815784 -1.261264 10 1 0 3.122777 -3.570293 -1.280566 11 1 0 3.853287 -2.235199 -2.188457 12 1 0 4.883202 -3.331060 -1.243121 13 1 0 3.861062 -2.520445 0.866516 14 1 0 0.172110 1.051768 0.009619 15 1 0 -0.518927 -0.313826 -0.877600 16 1 0 -0.511139 -0.321394 0.891431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461522 0.000000 3 C 2.671731 1.210213 0.000000 4 C 4.141239 2.679733 1.469610 0.000000 5 C 4.908078 3.538109 2.485069 1.542884 0.000000 6 H 4.840895 3.597474 2.736489 2.190493 1.094718 7 H 5.961656 4.557140 3.431113 2.181419 1.096309 8 H 4.893188 3.643987 2.773924 2.184094 1.095765 9 C 4.907029 3.537319 2.484751 1.542776 2.547460 10 H 4.839232 3.596303 2.736146 2.190465 3.504939 11 H 4.891499 3.642587 2.773049 2.183616 2.810928 12 H 5.960889 4.556650 3.431044 2.181579 2.782289 13 H 4.609413 3.201265 2.089533 1.100666 2.149139 14 H 1.097206 2.123988 3.238416 4.653846 5.108085 15 H 1.097082 2.123604 3.238003 4.653152 5.530916 16 H 1.097094 2.123862 3.236466 4.658700 5.519559 6 7 8 9 10 6 H 0.000000 7 H 1.777017 0.000000 8 H 1.772125 1.776291 0.000000 9 C 3.504881 2.782158 2.811274 0.000000 10 H 4.351787 3.785147 3.819735 1.094704 0.000000 11 H 3.819286 3.147613 2.630701 1.095747 1.772114 12 H 3.785324 2.566818 3.147714 1.096317 1.777001 13 H 2.501721 2.480239 3.068741 2.148873 2.501440 14 H 4.904512 6.200244 4.954899 5.530599 5.633335 15 H 5.634340 6.555307 5.403538 5.106159 4.901935 16 H 5.338352 6.536346 5.675931 5.518418 5.336503 11 12 13 14 15 11 H 0.000000 12 H 1.776315 0.000000 13 H 3.068271 2.480410 0.000000 14 H 5.402477 6.555374 5.206087 0.000000 15 H 4.952401 6.198411 5.205324 1.769050 0.000000 16 H 5.674203 6.535543 4.894138 1.769180 1.769065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013230 0.000126 0.126937 2 6 0 1.564545 0.000317 -0.066344 3 6 0 0.365481 0.000498 -0.230235 4 6 0 -1.093655 0.000003 -0.405375 5 6 0 -1.726333 1.273447 0.193414 6 1 0 -1.294623 2.175810 -0.251305 7 1 0 -2.807766 1.282511 0.013654 8 1 0 -1.557853 1.315292 1.275340 9 6 0 -1.725029 -1.274012 0.193297 10 1 0 -1.292531 -2.175976 -0.251431 11 1 0 -1.555990 -1.315409 1.275135 12 1 0 -2.806535 -1.284307 0.013999 13 1 0 -1.304929 -0.000214 -1.485574 14 1 0 3.343019 0.884540 0.686322 15 1 0 3.342344 -0.884510 0.686126 16 1 0 3.545430 -0.000009 -0.832427 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4453620 1.6973293 1.4708315 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1584806573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.005005 0.000090 0.005448 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606752442 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000066347 0.000070240 0.000012819 2 6 -0.000044145 0.000062970 -0.000004734 3 6 -0.000176155 0.000168299 -0.000140690 4 6 0.000123400 -0.000178197 0.000210597 5 6 0.000012982 -0.000041305 -0.000078583 6 1 -0.000078381 -0.000108918 -0.000039977 7 1 -0.000020976 -0.000040486 -0.000028352 8 1 -0.000032823 -0.000006685 0.000013761 9 6 0.000070511 0.000078758 -0.000088697 10 1 0.000017870 0.000097239 0.000100231 11 1 -0.000017069 -0.000019262 -0.000014582 12 1 0.000021553 0.000057095 0.000042245 13 1 0.000039844 0.000016972 -0.000003403 14 1 0.000082090 -0.000073694 0.000011912 15 1 0.000031348 -0.000045719 -0.000028949 16 1 0.000036299 -0.000037306 0.000036403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210597 RMS 0.000077077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000226417 RMS 0.000068092 Search for a local minimum. Step number 8 out of a maximum of 80 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 3 2 5 4 6 7 8 DE= -2.74D-04 DEPred=-2.73D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 1.0607D-01 2.7407D-01 Trust test= 1.00D+00 RLast= 9.14D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00237 0.00242 0.02499 0.03172 Eigenvalues --- 0.03686 0.03727 0.04239 0.05005 0.05418 Eigenvalues --- 0.05456 0.05467 0.05532 0.05597 0.07614 Eigenvalues --- 0.10527 0.13355 0.15925 0.15998 0.16000 Eigenvalues --- 0.16000 0.16015 0.16103 0.16112 0.16459 Eigenvalues --- 0.17350 0.18056 0.28413 0.28615 0.28697 Eigenvalues --- 0.30175 0.34422 0.34776 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34816 0.34820 0.34882 Eigenvalues --- 0.35194 1.04528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-8.00583694D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80405 0.08130 0.11466 Iteration 1 RMS(Cart)= 0.00200698 RMS(Int)= 0.00001696 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00001674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76188 -0.00011 -0.00016 -0.00001 -0.00017 2.76171 R2 2.07342 -0.00007 -0.00019 0.00002 -0.00018 2.07324 R3 2.07318 0.00002 -0.00016 0.00017 0.00002 2.07320 R4 2.07321 0.00002 -0.00009 0.00009 0.00000 2.07321 R5 2.28697 -0.00004 0.00019 -0.00021 -0.00002 2.28695 R6 2.77716 0.00019 -0.00013 0.00085 0.00072 2.77788 R7 2.91563 -0.00023 -0.00030 -0.00028 -0.00058 2.91504 R8 2.91542 -0.00015 -0.00025 -0.00012 -0.00037 2.91505 R9 2.07996 -0.00001 -0.00008 -0.00001 -0.00009 2.07987 R10 2.06872 -0.00009 -0.00011 -0.00011 -0.00021 2.06851 R11 2.07172 0.00000 0.00025 -0.00027 -0.00002 2.07171 R12 2.07070 -0.00001 -0.00002 -0.00003 -0.00005 2.07064 R13 2.06869 -0.00008 -0.00006 -0.00012 -0.00019 2.06850 R14 2.07066 0.00000 -0.00001 0.00000 -0.00001 2.07065 R15 2.07174 -0.00001 0.00025 -0.00028 -0.00003 2.07171 A1 1.94470 -0.00011 -0.00081 0.00012 -0.00066 1.94403 A2 1.94429 -0.00005 -0.00049 0.00017 -0.00032 1.94397 A3 1.94464 -0.00004 -0.00015 -0.00036 -0.00049 1.94415 A4 1.87543 0.00006 0.00032 0.00027 0.00058 1.87601 A5 1.87561 0.00008 0.00026 0.00016 0.00046 1.87607 A6 1.87559 0.00007 0.00089 -0.00036 0.00053 1.87611 A7 1.93972 0.00003 -0.00015 0.00002 -0.00011 1.93960 A8 1.93945 0.00004 -0.00031 0.00027 -0.00005 1.93940 A9 1.88340 0.00001 0.00044 0.00011 0.00054 1.88394 A10 1.94246 -0.00013 -0.00088 0.00001 -0.00088 1.94158 A11 1.87793 0.00002 0.00018 -0.00010 0.00014 1.87808 A12 1.87771 0.00003 0.00077 -0.00033 0.00044 1.87814 A13 1.94010 -0.00014 -0.00038 -0.00036 -0.00074 1.93936 A14 1.92590 -0.00003 0.00065 -0.00084 -0.00019 1.92570 A15 1.93015 0.00000 -0.00036 0.00036 0.00000 1.93015 A16 1.89187 0.00009 -0.00010 0.00049 0.00039 1.89226 A17 1.88494 0.00006 0.00013 0.00015 0.00028 1.88521 A18 1.88941 0.00003 0.00005 0.00025 0.00031 1.88972 A19 1.94021 -0.00016 -0.00039 -0.00044 -0.00083 1.93938 A20 1.92964 0.00008 -0.00030 0.00073 0.00044 1.93007 A21 1.92624 -0.00008 0.00061 -0.00105 -0.00044 1.92580 A22 1.88496 0.00004 0.00010 0.00013 0.00024 1.88520 A23 1.89185 0.00011 -0.00007 0.00046 0.00039 1.89224 A24 1.88946 0.00002 0.00005 0.00020 0.00025 1.88971 A25 3.14187 0.00001 0.00013 -0.00004 0.00012 3.14199 A26 3.14065 0.00000 -0.00051 0.00025 -0.00022 3.14043 A27 3.13633 -0.00007 0.00000 -0.00049 -0.00047 3.13586 A28 3.16210 -0.00014 -0.00075 -0.00144 -0.00217 3.15992 D1 0.03759 -0.00004 -0.00051 0.00002 -0.00047 0.03711 D2 -2.12938 0.00002 0.00075 -0.00079 -0.00004 -2.12941 D3 2.09607 -0.00002 -0.00023 -0.00028 -0.00056 2.09551 D4 2.12924 -0.00002 -0.00084 0.00096 0.00015 2.12938 D5 -0.03773 0.00004 0.00042 0.00016 0.00058 -0.03714 D6 -2.09546 0.00000 -0.00057 0.00066 0.00006 -2.09541 D7 -2.05843 -0.00002 -0.00017 0.00017 0.00004 -2.05839 D8 2.05779 0.00004 0.00109 -0.00063 0.00048 2.05827 D9 0.00005 0.00000 0.00010 -0.00013 -0.00005 0.00000 D10 0.99506 0.00003 0.00223 0.00224 0.00449 0.99956 D11 3.09460 0.00002 0.00229 0.00206 0.00437 3.09897 D12 -1.09858 0.00004 0.00255 0.00206 0.00463 -1.09395 D13 -3.11645 0.00001 0.00108 0.00262 0.00370 -3.11275 D14 -1.01691 0.00000 0.00114 0.00243 0.00358 -1.01334 D15 1.07309 0.00002 0.00139 0.00243 0.00383 1.07693 D16 -1.06337 -0.00001 0.00169 0.00216 0.00382 -1.05955 D17 1.03616 -0.00002 0.00175 0.00198 0.00370 1.03986 D18 3.12617 0.00000 0.00200 0.00198 0.00396 3.13012 D19 -0.99495 -0.00005 -0.00219 -0.00221 -0.00439 -0.99935 D20 1.09845 -0.00005 -0.00251 -0.00185 -0.00435 1.09410 D21 -3.09477 -0.00002 -0.00225 -0.00180 -0.00404 -3.09881 D22 3.11641 -0.00002 -0.00112 -0.00245 -0.00356 3.11285 D23 -1.07337 -0.00002 -0.00144 -0.00208 -0.00352 -1.07689 D24 1.01659 0.00000 -0.00118 -0.00204 -0.00321 1.01338 D25 1.06319 0.00001 -0.00137 -0.00213 -0.00351 1.05969 D26 -3.12658 0.00001 -0.00169 -0.00177 -0.00347 -3.13005 D27 -1.03662 0.00003 -0.00143 -0.00172 -0.00316 -1.03978 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.006068 0.001800 NO RMS Displacement 0.002007 0.001200 NO Predicted change in Energy=-1.415137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071611 -0.040291 0.005255 2 6 0 1.377812 -0.695676 -0.004548 3 6 0 2.458489 -1.240382 -0.009053 4 6 0 3.775763 -1.892367 -0.033237 5 6 0 4.912686 -0.850971 0.016125 6 1 0 4.827375 -0.215740 0.903463 7 1 0 5.887455 -1.352035 0.041259 8 1 0 4.881516 -0.204264 -0.867864 9 6 0 3.916462 -2.815728 -1.260902 10 1 0 3.125445 -3.572136 -1.278187 11 1 0 3.851302 -2.236034 -2.188456 12 1 0 4.885436 -3.328220 -1.243208 13 1 0 3.859961 -2.520071 0.866909 14 1 0 0.172211 1.052191 0.009682 15 1 0 -0.519524 -0.313347 -0.877699 16 1 0 -0.510498 -0.321413 0.891673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461434 0.000000 3 C 2.671631 1.210201 0.000000 4 C 4.141547 2.680123 1.469993 0.000000 5 C 4.908496 3.538344 2.485027 1.542575 0.000000 6 H 4.843022 3.599209 2.737553 2.189605 1.094607 7 H 5.962048 4.557388 3.431153 2.180998 1.096299 8 H 4.891259 3.641805 2.771670 2.183801 1.095737 9 C 4.908063 3.538049 2.484859 1.542580 2.546278 10 H 4.842216 3.598666 2.737262 2.189620 3.503457 11 H 4.890779 3.641471 2.771470 2.183754 2.811604 12 H 5.961716 4.557191 3.431075 2.181073 2.779106 13 H 4.609051 3.201393 2.090224 1.100620 2.148944 14 H 1.097113 2.123374 3.237794 4.653800 5.108246 15 H 1.097090 2.123312 3.237669 4.653591 5.531444 16 H 1.097094 2.123440 3.235845 4.657830 5.518871 6 7 8 9 10 6 H 0.000000 7 H 1.777169 0.000000 8 H 1.772192 1.776457 0.000000 9 C 3.503452 2.778999 2.811681 0.000000 10 H 4.349891 3.781334 3.820302 1.094605 0.000000 11 H 3.820245 3.146269 2.633134 1.095740 1.772181 12 H 3.781415 2.561095 3.146427 1.096299 1.777157 13 H 2.499433 2.481278 3.068546 2.148997 2.499558 14 H 4.906838 6.200429 4.952406 5.531238 5.636009 15 H 5.636612 6.555360 5.402151 5.107516 4.905700 16 H 5.338932 6.535992 5.673051 5.518438 5.338124 11 12 13 14 15 11 H 0.000000 12 H 1.776456 0.000000 13 H 3.068551 2.481391 0.000000 14 H 5.401847 6.555321 5.205324 0.000000 15 H 4.951659 6.199730 5.205110 1.769361 0.000000 16 H 5.672589 6.535649 4.892404 1.769403 1.769413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013686 0.000038 0.126404 2 6 0 1.564919 0.000164 -0.065588 3 6 0 0.365770 0.000165 -0.228773 4 6 0 -1.093547 0.000032 -0.405613 5 6 0 -1.726398 1.273017 0.193175 6 1 0 -1.296752 2.174923 -0.254189 7 1 0 -2.808269 1.280146 0.016040 8 1 0 -1.555024 1.316491 1.274553 9 6 0 -1.725865 -1.273261 0.193097 10 1 0 -1.295781 -2.174968 -0.254242 11 1 0 -1.554464 -1.316643 1.274479 12 1 0 -2.807734 -1.280949 0.015972 13 1 0 -1.304166 0.000062 -1.485892 14 1 0 3.343219 0.884649 0.685446 15 1 0 3.343009 -0.884711 0.685308 16 1 0 3.544570 0.000073 -0.833689 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4522324 1.6968663 1.4706628 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1666876881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000030 0.000050 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.606753637 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000010139 0.000016586 -0.000008402 2 6 0.000031601 -0.000009205 -0.000011788 3 6 0.000021913 -0.000013849 0.000023208 4 6 -0.000031406 0.000011470 -0.000009659 5 6 0.000003622 0.000020933 0.000000283 6 1 -0.000009348 -0.000000296 -0.000006681 7 1 -0.000004292 -0.000005979 -0.000000025 8 1 0.000000046 -0.000004724 0.000007846 9 6 -0.000004094 -0.000008273 -0.000023761 10 1 -0.000004670 0.000011127 0.000003222 11 1 0.000000693 -0.000008696 0.000006980 12 1 0.000003316 0.000007164 0.000010513 13 1 -0.000001416 0.000001689 -0.000007283 14 1 -0.000001734 -0.000012264 0.000004671 15 1 -0.000007745 -0.000002111 0.000003744 16 1 -0.000006626 -0.000003573 0.000007132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031601 RMS 0.000011490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052482 RMS 0.000009424 Search for a local minimum. Step number 9 out of a maximum of 80 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 3 2 5 4 6 7 8 9 DE= -1.20D-06 DEPred=-1.42D-06 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 1.7838D-01 5.0427D-02 Trust test= 8.45D-01 RLast= 1.68D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00237 0.00275 0.02536 0.03174 Eigenvalues --- 0.03708 0.03739 0.04238 0.05082 0.05417 Eigenvalues --- 0.05461 0.05473 0.05533 0.05595 0.07663 Eigenvalues --- 0.10519 0.13486 0.15486 0.15998 0.16000 Eigenvalues --- 0.16002 0.16023 0.16103 0.16115 0.16536 Eigenvalues --- 0.17492 0.17993 0.28551 0.28646 0.29571 Eigenvalues --- 0.30403 0.34397 0.34700 0.34802 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.34835 0.34892 Eigenvalues --- 0.35219 1.04479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.38055502D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95739 0.04880 -0.00318 -0.00301 Iteration 1 RMS(Cart)= 0.00037060 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76171 0.00001 0.00002 -0.00002 0.00000 2.76171 R2 2.07324 -0.00001 0.00001 -0.00005 -0.00003 2.07321 R3 2.07320 0.00000 0.00000 0.00001 0.00001 2.07321 R4 2.07321 0.00001 0.00000 0.00003 0.00003 2.07324 R5 2.28695 -0.00003 0.00000 -0.00002 -0.00003 2.28692 R6 2.77788 -0.00005 -0.00002 -0.00015 -0.00017 2.77772 R7 2.91504 0.00000 0.00004 -0.00007 -0.00003 2.91502 R8 2.91505 0.00000 0.00003 -0.00004 -0.00001 2.91504 R9 2.07987 -0.00001 0.00000 -0.00002 -0.00002 2.07986 R10 2.06851 0.00000 0.00001 -0.00003 -0.00002 2.06849 R11 2.07171 0.00000 -0.00001 0.00001 0.00000 2.07170 R12 2.07064 -0.00001 0.00000 -0.00003 -0.00003 2.07062 R13 2.06850 0.00000 0.00001 -0.00003 -0.00002 2.06849 R14 2.07065 -0.00001 0.00000 -0.00003 -0.00003 2.07062 R15 2.07171 0.00000 -0.00001 0.00001 0.00000 2.07170 A1 1.94403 0.00000 0.00004 -0.00004 0.00000 1.94403 A2 1.94397 0.00001 0.00001 0.00005 0.00006 1.94403 A3 1.94415 0.00000 0.00001 -0.00003 -0.00002 1.94413 A4 1.87601 0.00000 -0.00002 0.00005 0.00003 1.87604 A5 1.87607 0.00000 -0.00001 -0.00001 -0.00002 1.87605 A6 1.87611 -0.00001 -0.00004 -0.00002 -0.00006 1.87606 A7 1.93960 -0.00001 0.00000 -0.00007 -0.00007 1.93954 A8 1.93940 0.00001 0.00000 0.00009 0.00009 1.93949 A9 1.88394 0.00000 -0.00005 0.00000 -0.00005 1.88389 A10 1.94158 0.00001 0.00008 0.00000 0.00008 1.94166 A11 1.87808 0.00000 0.00000 -0.00001 -0.00001 1.87807 A12 1.87814 -0.00001 -0.00003 -0.00001 -0.00004 1.87810 A13 1.93936 -0.00001 0.00005 -0.00013 -0.00008 1.93928 A14 1.92570 -0.00001 -0.00002 -0.00003 -0.00005 1.92565 A15 1.93015 0.00000 0.00001 0.00001 0.00002 1.93017 A16 1.89226 0.00001 -0.00001 0.00009 0.00008 1.89233 A17 1.88521 0.00000 -0.00001 0.00001 -0.00001 1.88521 A18 1.88972 0.00000 -0.00001 0.00006 0.00004 1.88976 A19 1.93938 -0.00001 0.00005 -0.00015 -0.00010 1.93928 A20 1.93007 0.00001 -0.00001 0.00010 0.00009 1.93016 A21 1.92580 -0.00002 -0.00001 -0.00011 -0.00012 1.92568 A22 1.88520 0.00000 -0.00001 0.00002 0.00001 1.88520 A23 1.89224 0.00001 -0.00001 0.00010 0.00009 1.89233 A24 1.88971 0.00000 -0.00001 0.00005 0.00004 1.88975 A25 3.14199 -0.00001 -0.00001 -0.00005 -0.00006 3.14193 A26 3.14043 -0.00001 -0.00003 -0.00008 -0.00011 3.14032 A27 3.13586 -0.00001 0.00002 -0.00028 -0.00026 3.13560 A28 3.15992 0.00001 0.00009 0.00008 0.00016 3.16009 D1 0.03711 0.00000 0.00004 -0.00005 -0.00001 0.03711 D2 -2.12941 -0.00001 -0.00003 -0.00007 -0.00010 -2.12951 D3 2.09551 0.00000 0.00001 -0.00013 -0.00012 2.09539 D4 2.12938 0.00001 0.00003 0.00008 0.00011 2.12949 D5 -0.03714 0.00000 -0.00003 0.00006 0.00002 -0.03712 D6 -2.09541 0.00000 0.00000 -0.00001 0.00000 -2.09541 D7 -2.05839 0.00000 0.00002 0.00008 0.00010 -2.05829 D8 2.05827 0.00000 -0.00005 0.00006 0.00001 2.05828 D9 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D10 0.99956 -0.00001 -0.00026 -0.00049 -0.00074 0.99881 D11 3.09897 -0.00001 -0.00026 -0.00048 -0.00073 3.09824 D12 -1.09395 -0.00001 -0.00028 -0.00042 -0.00070 -1.09465 D13 -3.11275 0.00000 -0.00020 -0.00042 -0.00063 -3.11338 D14 -1.01334 0.00000 -0.00020 -0.00041 -0.00061 -1.01395 D15 1.07693 0.00000 -0.00022 -0.00036 -0.00058 1.07635 D16 -1.05955 0.00000 -0.00020 -0.00044 -0.00064 -1.06020 D17 1.03986 0.00000 -0.00020 -0.00043 -0.00063 1.03923 D18 3.13012 0.00000 -0.00022 -0.00038 -0.00060 3.12953 D19 -0.99935 0.00000 0.00025 0.00025 0.00051 -0.99884 D20 1.09410 0.00000 0.00026 0.00024 0.00050 1.09461 D21 -3.09881 0.00000 0.00024 0.00029 0.00054 -3.09828 D22 3.11285 0.00000 0.00020 0.00028 0.00048 3.11332 D23 -1.07689 0.00000 0.00021 0.00026 0.00047 -1.07642 D24 1.01338 0.00001 0.00019 0.00032 0.00051 1.01389 D25 1.05969 0.00000 0.00018 0.00029 0.00047 1.06016 D26 -3.13005 0.00000 0.00019 0.00028 0.00047 -3.12958 D27 -1.03978 0.00000 0.00017 0.00033 0.00050 -1.03928 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-2.416498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2102 -DE/DX = 0.0 ! ! R6 R(3,4) 1.47 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R8 R(4,9) 1.5426 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1006 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3849 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3813 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3915 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.4874 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.4909 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4933 -DE/DX = 0.0 ! ! A7 A(3,4,5) 111.1312 -DE/DX = 0.0 ! ! A8 A(3,4,9) 111.1196 -DE/DX = 0.0 ! ! A9 A(3,4,13) 107.9418 -DE/DX = 0.0 ! ! A10 A(5,4,9) 111.2444 -DE/DX = 0.0 ! ! A11 A(5,4,13) 107.606 -DE/DX = 0.0 ! ! A12 A(9,4,13) 107.6096 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.1173 -DE/DX = 0.0 ! ! A14 A(4,5,7) 110.3347 -DE/DX = 0.0 ! ! A15 A(4,5,8) 110.5892 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.4183 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.0148 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.2728 -DE/DX = 0.0 ! ! A19 A(4,9,10) 111.1182 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.585 -DE/DX = 0.0 ! ! A21 A(4,9,12) 110.3402 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0138 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4173 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2725 -DE/DX = 0.0 ! ! A25 L(1,2,3,6,-1) 180.0227 -DE/DX = 0.0 ! ! A26 L(2,3,4,6,-1) 179.9333 -DE/DX = 0.0 ! ! A27 L(1,2,3,6,-2) 179.6714 -DE/DX = 0.0 ! ! A28 L(2,3,4,6,-2) 181.0502 -DE/DX = 0.0 ! ! D1 D(14,1,4,5) 2.1264 -DE/DX = 0.0 ! ! D2 D(14,1,4,9) -122.0063 -DE/DX = 0.0 ! ! D3 D(14,1,4,13) 120.0638 -DE/DX = 0.0 ! ! D4 D(15,1,4,5) 122.0048 -DE/DX = 0.0 ! ! D5 D(15,1,4,9) -2.128 -DE/DX = 0.0 ! ! D6 D(15,1,4,13) -120.0579 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -117.9371 -DE/DX = 0.0 ! ! D8 D(16,1,4,9) 117.9301 -DE/DX = 0.0 ! ! D9 D(16,1,4,13) 0.0003 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 57.2704 -DE/DX = 0.0 ! ! D11 D(3,4,5,7) 177.5579 -DE/DX = 0.0 ! ! D12 D(3,4,5,8) -62.6789 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -178.3473 -DE/DX = 0.0 ! ! D14 D(9,4,5,7) -58.0598 -DE/DX = 0.0 ! ! D15 D(9,4,5,8) 61.7033 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -60.7078 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) 59.5797 -DE/DX = 0.0 ! ! D18 D(13,4,5,8) 179.3429 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -57.2583 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 62.6875 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -177.5488 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 178.3529 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) -61.7013 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 58.0624 -DE/DX = 0.0 ! ! D25 D(13,4,9,10) 60.7156 -DE/DX = 0.0 ! ! D26 D(13,4,9,11) -179.3386 -DE/DX = 0.0 ! ! D27 D(13,4,9,12) -59.5749 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071611 -0.040291 0.005255 2 6 0 1.377812 -0.695676 -0.004548 3 6 0 2.458489 -1.240382 -0.009053 4 6 0 3.775763 -1.892367 -0.033237 5 6 0 4.912686 -0.850971 0.016125 6 1 0 4.827375 -0.215740 0.903463 7 1 0 5.887455 -1.352035 0.041259 8 1 0 4.881516 -0.204264 -0.867864 9 6 0 3.916462 -2.815728 -1.260902 10 1 0 3.125445 -3.572136 -1.278187 11 1 0 3.851302 -2.236034 -2.188456 12 1 0 4.885436 -3.328220 -1.243208 13 1 0 3.859961 -2.520071 0.866909 14 1 0 0.172211 1.052191 0.009682 15 1 0 -0.519524 -0.313347 -0.877699 16 1 0 -0.510498 -0.321413 0.891673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461434 0.000000 3 C 2.671631 1.210201 0.000000 4 C 4.141547 2.680123 1.469993 0.000000 5 C 4.908496 3.538344 2.485027 1.542575 0.000000 6 H 4.843022 3.599209 2.737553 2.189605 1.094607 7 H 5.962048 4.557388 3.431153 2.180998 1.096299 8 H 4.891259 3.641805 2.771670 2.183801 1.095737 9 C 4.908063 3.538049 2.484859 1.542580 2.546278 10 H 4.842216 3.598666 2.737262 2.189620 3.503457 11 H 4.890779 3.641471 2.771470 2.183754 2.811604 12 H 5.961716 4.557191 3.431075 2.181073 2.779106 13 H 4.609051 3.201393 2.090224 1.100620 2.148944 14 H 1.097113 2.123374 3.237794 4.653800 5.108246 15 H 1.097090 2.123312 3.237669 4.653591 5.531444 16 H 1.097094 2.123440 3.235845 4.657830 5.518871 6 7 8 9 10 6 H 0.000000 7 H 1.777169 0.000000 8 H 1.772192 1.776457 0.000000 9 C 3.503452 2.778999 2.811681 0.000000 10 H 4.349891 3.781334 3.820302 1.094605 0.000000 11 H 3.820245 3.146269 2.633134 1.095740 1.772181 12 H 3.781415 2.561095 3.146427 1.096299 1.777157 13 H 2.499433 2.481278 3.068546 2.148997 2.499558 14 H 4.906838 6.200429 4.952406 5.531238 5.636009 15 H 5.636612 6.555360 5.402151 5.107516 4.905700 16 H 5.338932 6.535992 5.673051 5.518438 5.338124 11 12 13 14 15 11 H 0.000000 12 H 1.776456 0.000000 13 H 3.068551 2.481391 0.000000 14 H 5.401847 6.555321 5.205324 0.000000 15 H 4.951659 6.199730 5.205110 1.769361 0.000000 16 H 5.672589 6.535649 4.892404 1.769403 1.769413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013686 0.000038 0.126404 2 6 0 1.564919 0.000164 -0.065588 3 6 0 0.365770 0.000165 -0.228773 4 6 0 -1.093547 0.000032 -0.405613 5 6 0 -1.726398 1.273017 0.193175 6 1 0 -1.296752 2.174923 -0.254189 7 1 0 -2.808269 1.280146 0.016040 8 1 0 -1.555024 1.316491 1.274553 9 6 0 -1.725865 -1.273261 0.193097 10 1 0 -1.295781 -2.174968 -0.254242 11 1 0 -1.554464 -1.316643 1.274479 12 1 0 -2.807734 -1.280949 0.015972 13 1 0 -1.304166 0.000062 -1.485892 14 1 0 3.343219 0.884649 0.685446 15 1 0 3.343009 -0.884711 0.685308 16 1 0 3.544570 0.000073 -0.833689 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4522324 1.6968663 1.4706628 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20736 -10.19906 -10.17561 -10.17560 -10.16906 Alpha occ. eigenvalues -- -10.16301 -0.80540 -0.75862 -0.68287 -0.68209 Alpha occ. eigenvalues -- -0.59919 -0.48569 -0.44991 -0.43807 -0.42182 Alpha occ. eigenvalues -- -0.41989 -0.40634 -0.38329 -0.36216 -0.34513 Alpha occ. eigenvalues -- -0.34434 -0.23993 -0.23970 Alpha virt. eigenvalues -- 0.06330 0.06758 0.10523 0.11665 0.14549 Alpha virt. eigenvalues -- 0.15484 0.16172 0.17351 0.18437 0.18797 Alpha virt. eigenvalues -- 0.19465 0.20876 0.22001 0.24773 0.27320 Alpha virt. eigenvalues -- 0.28127 0.40844 0.47935 0.50687 0.52981 Alpha virt. eigenvalues -- 0.53023 0.54361 0.59962 0.61499 0.63510 Alpha virt. eigenvalues -- 0.66635 0.66898 0.73408 0.74278 0.77149 Alpha virt. eigenvalues -- 0.77758 0.82713 0.83207 0.84514 0.87702 Alpha virt. eigenvalues -- 0.88901 0.89633 0.89758 0.91572 0.92106 Alpha virt. eigenvalues -- 0.95171 0.96573 0.97824 0.99097 1.01967 Alpha virt. eigenvalues -- 1.12469 1.30789 1.33893 1.39781 1.39985 Alpha virt. eigenvalues -- 1.49403 1.56779 1.57508 1.59867 1.63156 Alpha virt. eigenvalues -- 1.64084 1.76995 1.77622 1.81472 1.86130 Alpha virt. eigenvalues -- 1.89855 1.92484 2.00007 2.00606 2.04405 Alpha virt. eigenvalues -- 2.09060 2.09836 2.11226 2.24513 2.25373 Alpha virt. eigenvalues -- 2.25458 2.28205 2.31527 2.41085 2.43317 Alpha virt. eigenvalues -- 2.51871 2.63398 2.78740 2.89791 2.94828 Alpha virt. eigenvalues -- 3.51277 4.11320 4.17245 4.28296 4.33619 Alpha virt. eigenvalues -- 4.57849 4.83595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204325 0.399630 -0.111580 0.002775 -0.000011 -0.000016 2 C 0.399630 5.143170 0.652810 -0.106745 -0.000782 0.000312 3 C -0.111580 0.652810 5.110338 0.385746 -0.043418 -0.001502 4 C 0.002775 -0.106745 0.385746 5.001792 0.360983 -0.027766 5 C -0.000011 -0.000782 -0.043418 0.360983 5.115726 0.371200 6 H -0.000016 0.000312 -0.001502 -0.027766 0.371200 0.562247 7 H 0.000001 0.000152 0.005667 -0.030594 0.360087 -0.029067 8 H -0.000035 -0.001297 -0.005487 -0.027724 0.372043 -0.029585 9 C -0.000011 -0.000788 -0.043443 0.360998 -0.051627 0.005011 10 H -0.000016 0.000314 -0.001500 -0.027770 0.005011 -0.000177 11 H -0.000035 -0.001297 -0.005488 -0.027726 -0.005626 -0.000041 12 H 0.000001 0.000152 0.005668 -0.030591 -0.003454 -0.000069 13 H -0.000075 -0.003718 -0.045989 0.380833 -0.046899 -0.003336 14 H 0.359373 -0.024547 0.001943 0.000013 0.000020 -0.000002 15 H 0.359377 -0.024550 0.001944 0.000013 -0.000002 0.000001 16 H 0.359884 -0.024006 0.000741 -0.000083 -0.000003 -0.000001 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000035 0.000001 2 C 0.000152 -0.001297 -0.000788 0.000314 -0.001297 0.000152 3 C 0.005667 -0.005487 -0.043443 -0.001500 -0.005488 0.005668 4 C -0.030594 -0.027724 0.360998 -0.027770 -0.027726 -0.030591 5 C 0.360087 0.372043 -0.051627 0.005011 -0.005626 -0.003454 6 H -0.029067 -0.029585 0.005011 -0.000177 -0.000041 -0.000069 7 H 0.585340 -0.029644 -0.003455 -0.000069 -0.000112 0.003589 8 H -0.029644 0.566156 -0.005625 -0.000042 0.005098 -0.000112 9 C -0.003455 -0.005625 5.115742 0.371201 0.372043 0.360080 10 H -0.000069 -0.000042 0.371201 0.562244 -0.029585 -0.029068 11 H -0.000112 0.005098 0.372043 -0.029585 0.566162 -0.029644 12 H 0.003589 -0.000112 0.360080 -0.029068 -0.029644 0.585350 13 H -0.002835 0.005608 -0.046892 -0.003335 0.005608 -0.002835 14 H 0.000000 -0.000004 -0.000002 0.000001 -0.000001 0.000000 15 H 0.000000 -0.000001 0.000020 -0.000002 -0.000004 0.000000 16 H 0.000000 0.000001 -0.000003 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.359373 0.359377 0.359884 2 C -0.003718 -0.024547 -0.024550 -0.024006 3 C -0.045989 0.001943 0.001944 0.000741 4 C 0.380833 0.000013 0.000013 -0.000083 5 C -0.046899 0.000020 -0.000002 -0.000003 6 H -0.003336 -0.000002 0.000001 -0.000001 7 H -0.002835 0.000000 0.000000 0.000000 8 H 0.005608 -0.000004 -0.000001 0.000001 9 C -0.046892 -0.000002 0.000020 -0.000003 10 H -0.003335 0.000001 -0.000002 -0.000001 11 H 0.005608 -0.000001 -0.000004 0.000001 12 H -0.002835 0.000000 0.000000 0.000000 13 H 0.610757 -0.000005 -0.000005 0.000028 14 H -0.000005 0.549911 -0.031251 -0.031297 15 H -0.000005 -0.031251 0.549899 -0.031294 16 H 0.000028 -0.031297 -0.031294 0.550092 Mulliken charges: 1 1 C -0.573588 2 C -0.008810 3 C 0.093551 4 C -0.214154 5 C -0.433248 6 H 0.152792 7 H 0.140941 8 H 0.150650 9 C -0.433249 10 H 0.152795 11 H 0.150649 12 H 0.140934 13 H 0.153091 14 H 0.175848 15 H 0.175857 16 H 0.175941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045942 2 C -0.008810 3 C 0.093551 4 C -0.061063 5 C 0.011135 9 C 0.011129 Electronic spatial extent (au): = 866.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1058 Y= -0.0002 Z= 0.0272 Tot= 0.1092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5150 YY= -38.3752 ZZ= -38.0863 XY= -0.0003 XZ= 0.8919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8105 YY= -2.0497 ZZ= -1.7608 XY= -0.0003 XZ= 0.8919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2486 YYY= -0.0005 ZZZ= 0.3290 XYY= 0.8715 XXY= 0.0000 XXZ= -0.1221 XZZ= -0.1335 YZZ= 0.0001 YYZ= 0.0270 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.8773 YYYY= -219.1945 ZZZZ= -78.1893 XXXY= 0.0063 XXXZ= 3.9242 YYYX= -0.0031 YYYZ= 0.0000 ZZZX= -0.1789 ZZZY= 0.0001 XXYY= -184.6919 XXZZ= -158.2739 YYZZ= -50.2041 XXYZ= 0.0003 YYXZ= 3.5014 ZZXY= -0.0006 N-N= 2.121666876881D+02 E-N=-9.663808179525D+02 KE= 2.322321008744D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H10\SBLOCK\23-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\4-methyl-2-pentyne\\0,1\ C,0.0716105714,-0.0402906679,0.0052549511\C,1.3778121987,-0.6956756612 ,-0.0045478966\C,2.4584890116,-1.2403815705,-0.0090532733\C,3.77576256 62,-1.8923667549,-0.0332368636\C,4.9126860873,-0.8509705686,0.01612527 18\H,4.8273753333,-0.2157403081,0.9034628618\H,5.8874552782,-1.3520349 93,0.041259396\H,4.8815159101,-0.2042639533,-0.867864488\C,3.916461912 1,-2.8157275445,-1.2609024289\H,3.1254446094,-3.5721355988,-1.27818651 77\H,3.8513016677,-2.2360341094,-2.1884560293\H,4.8854355301,-3.328220 3746,-1.2432082522\H,3.859960535,-2.5200708384,0.866908982\H,0.1722105 972,1.0521914502,0.0096815629\H,-0.5195241939,-0.3133473072,-0.8776986 629\H,-0.5104979985,-0.3214130149,0.8916725224\\Version=EM64L-G09RevD. 01\State=1-A\HF=-234.6067536\RMSD=2.114e-09\RMSF=1.149e-05\Dipole=-0.0 3704,0.021389,-0.0042001\Quadrupole=2.0032257,-0.5633198,-1.4399059,-1 .8064017,0.0297066,-0.0696557\PG=C01 [X(C6H10)]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 54.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:12:20 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" ------------------ 4-methyl-2-pentyne ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0716105714,-0.0402906679,0.0052549511 C,0,1.3778121987,-0.6956756612,-0.0045478966 C,0,2.4584890116,-1.2403815705,-0.0090532733 C,0,3.7757625662,-1.8923667549,-0.0332368636 C,0,4.9126860873,-0.8509705686,0.0161252718 H,0,4.8273753333,-0.2157403081,0.9034628618 H,0,5.8874552782,-1.352034993,0.041259396 H,0,4.8815159101,-0.2042639533,-0.867864488 C,0,3.9164619121,-2.8157275445,-1.2609024289 H,0,3.1254446094,-3.5721355988,-1.2781865177 H,0,3.8513016677,-2.2360341094,-2.1884560293 H,0,4.8854355301,-3.3282203746,-1.2432082522 H,0,3.859960535,-2.5200708384,0.866908982 H,0,0.1722105972,1.0521914502,0.0096815629 H,0,-0.5195241939,-0.3133473072,-0.8776986629 H,0,-0.5104979985,-0.3214130149,0.8916725224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2102 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.47 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.5426 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.3849 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.3813 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.3915 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.4874 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.4909 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.4933 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 111.1312 calculate D2E/DX2 analytically ! ! A8 A(3,4,9) 111.1196 calculate D2E/DX2 analytically ! ! A9 A(3,4,13) 107.9418 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 111.2444 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 107.606 calculate D2E/DX2 analytically ! ! A12 A(9,4,13) 107.6096 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.1173 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 110.3347 calculate D2E/DX2 analytically ! ! A15 A(4,5,8) 110.5892 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 108.4183 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 108.0148 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 108.2728 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 111.1182 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.585 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 110.3402 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.0138 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.4173 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.2725 calculate D2E/DX2 analytically ! ! A25 L(1,2,3,6,-1) 180.0227 calculate D2E/DX2 analytically ! ! A26 L(2,3,4,6,-1) 179.9333 calculate D2E/DX2 analytically ! ! A27 L(1,2,3,6,-2) 179.6714 calculate D2E/DX2 analytically ! ! A28 L(2,3,4,6,-2) 181.0502 calculate D2E/DX2 analytically ! ! D1 D(14,1,4,5) 2.1264 calculate D2E/DX2 analytically ! ! D2 D(14,1,4,9) -122.0063 calculate D2E/DX2 analytically ! ! D3 D(14,1,4,13) 120.0638 calculate D2E/DX2 analytically ! ! D4 D(15,1,4,5) 122.0048 calculate D2E/DX2 analytically ! ! D5 D(15,1,4,9) -2.128 calculate D2E/DX2 analytically ! ! D6 D(15,1,4,13) -120.0579 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) -117.9371 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,9) 117.9301 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,13) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 57.2704 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,7) 177.5579 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,8) -62.6789 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -178.3473 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,7) -58.0598 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,8) 61.7033 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) -60.7078 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,7) 59.5797 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,8) 179.3429 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) -57.2583 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 62.6875 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -177.5488 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 178.3529 calculate D2E/DX2 analytically ! ! D23 D(5,4,9,11) -61.7013 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,12) 58.0624 calculate D2E/DX2 analytically ! ! D25 D(13,4,9,10) 60.7156 calculate D2E/DX2 analytically ! ! D26 D(13,4,9,11) -179.3386 calculate D2E/DX2 analytically ! ! D27 D(13,4,9,12) -59.5749 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071611 -0.040291 0.005255 2 6 0 1.377812 -0.695676 -0.004548 3 6 0 2.458489 -1.240382 -0.009053 4 6 0 3.775763 -1.892367 -0.033237 5 6 0 4.912686 -0.850971 0.016125 6 1 0 4.827375 -0.215740 0.903463 7 1 0 5.887455 -1.352035 0.041259 8 1 0 4.881516 -0.204264 -0.867864 9 6 0 3.916462 -2.815728 -1.260902 10 1 0 3.125445 -3.572136 -1.278187 11 1 0 3.851302 -2.236034 -2.188456 12 1 0 4.885436 -3.328220 -1.243208 13 1 0 3.859961 -2.520071 0.866909 14 1 0 0.172211 1.052191 0.009682 15 1 0 -0.519524 -0.313347 -0.877699 16 1 0 -0.510498 -0.321413 0.891673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461434 0.000000 3 C 2.671631 1.210201 0.000000 4 C 4.141547 2.680123 1.469993 0.000000 5 C 4.908496 3.538344 2.485027 1.542575 0.000000 6 H 4.843022 3.599209 2.737553 2.189605 1.094607 7 H 5.962048 4.557388 3.431153 2.180998 1.096299 8 H 4.891259 3.641805 2.771670 2.183801 1.095737 9 C 4.908063 3.538049 2.484859 1.542580 2.546278 10 H 4.842216 3.598666 2.737262 2.189620 3.503457 11 H 4.890779 3.641471 2.771470 2.183754 2.811604 12 H 5.961716 4.557191 3.431075 2.181073 2.779106 13 H 4.609051 3.201393 2.090224 1.100620 2.148944 14 H 1.097113 2.123374 3.237794 4.653800 5.108246 15 H 1.097090 2.123312 3.237669 4.653591 5.531444 16 H 1.097094 2.123440 3.235845 4.657830 5.518871 6 7 8 9 10 6 H 0.000000 7 H 1.777169 0.000000 8 H 1.772192 1.776457 0.000000 9 C 3.503452 2.778999 2.811681 0.000000 10 H 4.349891 3.781334 3.820302 1.094605 0.000000 11 H 3.820245 3.146269 2.633134 1.095740 1.772181 12 H 3.781415 2.561095 3.146427 1.096299 1.777157 13 H 2.499433 2.481278 3.068546 2.148997 2.499558 14 H 4.906838 6.200429 4.952406 5.531238 5.636009 15 H 5.636612 6.555360 5.402151 5.107516 4.905700 16 H 5.338932 6.535992 5.673051 5.518438 5.338124 11 12 13 14 15 11 H 0.000000 12 H 1.776456 0.000000 13 H 3.068551 2.481391 0.000000 14 H 5.401847 6.555321 5.205324 0.000000 15 H 4.951659 6.199730 5.205110 1.769361 0.000000 16 H 5.672589 6.535649 4.892404 1.769403 1.769413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 3.013686 0.000038 0.126404 2 6 0 1.564919 0.000164 -0.065588 3 6 0 0.365770 0.000165 -0.228773 4 6 0 -1.093547 0.000032 -0.405613 5 6 0 -1.726398 1.273017 0.193175 6 1 0 -1.296752 2.174923 -0.254189 7 1 0 -2.808269 1.280146 0.016040 8 1 0 -1.555024 1.316491 1.274553 9 6 0 -1.725865 -1.273261 0.193097 10 1 0 -1.295781 -2.174968 -0.254242 11 1 0 -1.554464 -1.316643 1.274479 12 1 0 -2.807734 -1.280949 0.015972 13 1 0 -1.304166 0.000062 -1.485892 14 1 0 3.343219 0.884649 0.685446 15 1 0 3.343009 -0.884711 0.685308 16 1 0 3.544570 0.000073 -0.833689 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4522324 1.6968663 1.4706628 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.1666876881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.22D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/200941/Gau-20873.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.606753637 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The largest alpha MO coefficient is 0.20350872D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D+01 5.38D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.85D+01 1.29D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-01 9.17D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.54D-04 3.73D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.48D-07 1.29D-04. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.47D-10 3.48D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.90D-13 9.87D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.78D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 62.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20736 -10.19906 -10.17561 -10.17560 -10.16906 Alpha occ. eigenvalues -- -10.16301 -0.80540 -0.75862 -0.68287 -0.68209 Alpha occ. eigenvalues -- -0.59919 -0.48569 -0.44991 -0.43807 -0.42182 Alpha occ. eigenvalues -- -0.41989 -0.40634 -0.38329 -0.36216 -0.34513 Alpha occ. eigenvalues -- -0.34434 -0.23993 -0.23970 Alpha virt. eigenvalues -- 0.06330 0.06758 0.10523 0.11665 0.14549 Alpha virt. eigenvalues -- 0.15484 0.16172 0.17351 0.18437 0.18797 Alpha virt. eigenvalues -- 0.19465 0.20876 0.22001 0.24773 0.27320 Alpha virt. eigenvalues -- 0.28127 0.40844 0.47935 0.50687 0.52981 Alpha virt. eigenvalues -- 0.53023 0.54361 0.59962 0.61499 0.63510 Alpha virt. eigenvalues -- 0.66635 0.66898 0.73408 0.74278 0.77149 Alpha virt. eigenvalues -- 0.77758 0.82713 0.83207 0.84514 0.87702 Alpha virt. eigenvalues -- 0.88901 0.89633 0.89758 0.91572 0.92106 Alpha virt. eigenvalues -- 0.95171 0.96573 0.97824 0.99097 1.01967 Alpha virt. eigenvalues -- 1.12469 1.30789 1.33893 1.39781 1.39985 Alpha virt. eigenvalues -- 1.49403 1.56779 1.57508 1.59867 1.63156 Alpha virt. eigenvalues -- 1.64084 1.76995 1.77622 1.81472 1.86130 Alpha virt. eigenvalues -- 1.89855 1.92484 2.00007 2.00606 2.04405 Alpha virt. eigenvalues -- 2.09060 2.09836 2.11226 2.24513 2.25373 Alpha virt. eigenvalues -- 2.25458 2.28205 2.31527 2.41085 2.43317 Alpha virt. eigenvalues -- 2.51871 2.63398 2.78740 2.89791 2.94828 Alpha virt. eigenvalues -- 3.51277 4.11320 4.17245 4.28296 4.33619 Alpha virt. eigenvalues -- 4.57849 4.83595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204325 0.399630 -0.111580 0.002775 -0.000011 -0.000016 2 C 0.399630 5.143170 0.652810 -0.106745 -0.000782 0.000312 3 C -0.111580 0.652810 5.110338 0.385746 -0.043418 -0.001502 4 C 0.002775 -0.106745 0.385746 5.001792 0.360983 -0.027766 5 C -0.000011 -0.000782 -0.043418 0.360983 5.115726 0.371200 6 H -0.000016 0.000312 -0.001502 -0.027766 0.371200 0.562247 7 H 0.000001 0.000152 0.005667 -0.030594 0.360087 -0.029067 8 H -0.000035 -0.001297 -0.005487 -0.027724 0.372043 -0.029585 9 C -0.000011 -0.000788 -0.043443 0.360998 -0.051627 0.005011 10 H -0.000016 0.000314 -0.001500 -0.027770 0.005011 -0.000177 11 H -0.000035 -0.001297 -0.005488 -0.027726 -0.005626 -0.000041 12 H 0.000001 0.000152 0.005668 -0.030591 -0.003454 -0.000069 13 H -0.000075 -0.003718 -0.045989 0.380833 -0.046899 -0.003336 14 H 0.359373 -0.024547 0.001943 0.000013 0.000020 -0.000002 15 H 0.359377 -0.024550 0.001944 0.000013 -0.000002 0.000001 16 H 0.359884 -0.024006 0.000741 -0.000083 -0.000003 -0.000001 7 8 9 10 11 12 1 C 0.000001 -0.000035 -0.000011 -0.000016 -0.000035 0.000001 2 C 0.000152 -0.001297 -0.000788 0.000314 -0.001297 0.000152 3 C 0.005667 -0.005487 -0.043443 -0.001500 -0.005488 0.005668 4 C -0.030594 -0.027724 0.360998 -0.027770 -0.027726 -0.030591 5 C 0.360087 0.372043 -0.051627 0.005011 -0.005626 -0.003454 6 H -0.029067 -0.029585 0.005011 -0.000177 -0.000041 -0.000069 7 H 0.585340 -0.029644 -0.003455 -0.000069 -0.000112 0.003589 8 H -0.029644 0.566156 -0.005625 -0.000042 0.005098 -0.000112 9 C -0.003455 -0.005625 5.115742 0.371201 0.372043 0.360080 10 H -0.000069 -0.000042 0.371201 0.562244 -0.029585 -0.029068 11 H -0.000112 0.005098 0.372043 -0.029585 0.566162 -0.029644 12 H 0.003589 -0.000112 0.360080 -0.029068 -0.029644 0.585350 13 H -0.002835 0.005608 -0.046892 -0.003335 0.005608 -0.002835 14 H 0.000000 -0.000004 -0.000002 0.000001 -0.000001 0.000000 15 H 0.000000 -0.000001 0.000020 -0.000002 -0.000004 0.000000 16 H 0.000000 0.000001 -0.000003 -0.000001 0.000001 0.000000 13 14 15 16 1 C -0.000075 0.359373 0.359377 0.359884 2 C -0.003718 -0.024547 -0.024550 -0.024006 3 C -0.045989 0.001943 0.001944 0.000741 4 C 0.380833 0.000013 0.000013 -0.000083 5 C -0.046899 0.000020 -0.000002 -0.000003 6 H -0.003336 -0.000002 0.000001 -0.000001 7 H -0.002835 0.000000 0.000000 0.000000 8 H 0.005608 -0.000004 -0.000001 0.000001 9 C -0.046892 -0.000002 0.000020 -0.000003 10 H -0.003335 0.000001 -0.000002 -0.000001 11 H 0.005608 -0.000001 -0.000004 0.000001 12 H -0.002835 0.000000 0.000000 0.000000 13 H 0.610757 -0.000005 -0.000005 0.000028 14 H -0.000005 0.549911 -0.031251 -0.031297 15 H -0.000005 -0.031251 0.549899 -0.031294 16 H 0.000028 -0.031297 -0.031294 0.550092 Mulliken charges: 1 1 C -0.573588 2 C -0.008810 3 C 0.093551 4 C -0.214154 5 C -0.433248 6 H 0.152792 7 H 0.140941 8 H 0.150650 9 C -0.433249 10 H 0.152795 11 H 0.150649 12 H 0.140934 13 H 0.153091 14 H 0.175848 15 H 0.175857 16 H 0.175941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045942 2 C -0.008810 3 C 0.093551 4 C -0.061063 5 C 0.011135 9 C 0.011129 APT charges: 1 1 C 0.181613 2 C -0.106405 3 C -0.151389 4 C 0.256678 5 C 0.065682 6 H -0.018706 7 H -0.041981 8 H -0.015183 9 C 0.065658 10 H -0.018701 11 H -0.015183 12 H -0.041990 13 H -0.082253 14 H -0.025835 15 H -0.025833 16 H -0.026171 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103775 2 C -0.106405 3 C -0.151389 4 C 0.174424 5 C -0.010188 9 C -0.010216 Electronic spatial extent (au): = 866.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1058 Y= -0.0002 Z= 0.0272 Tot= 0.1092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5150 YY= -38.3752 ZZ= -38.0863 XY= -0.0003 XZ= 0.8919 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8105 YY= -2.0497 ZZ= -1.7608 XY= -0.0003 XZ= 0.8919 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.2486 YYY= -0.0005 ZZZ= 0.3290 XYY= 0.8715 XXY= 0.0000 XXZ= -0.1221 XZZ= -0.1335 YZZ= 0.0001 YYZ= 0.0270 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -830.8773 YYYY= -219.1945 ZZZZ= -78.1893 XXXY= 0.0063 XXXZ= 3.9242 YYYX= -0.0031 YYYZ= 0.0000 ZZZX= -0.1789 ZZZY= 0.0001 XXYY= -184.6919 XXZZ= -158.2739 YYZZ= -50.2041 XXYZ= 0.0003 YYXZ= 3.5014 ZZXY= -0.0006 N-N= 2.121666876881D+02 E-N=-9.663808175515D+02 KE= 2.322321007616D+02 Exact polarizability: 89.625 0.001 51.207 2.962 0.000 46.694 Approx polarizability: 123.500 0.001 64.893 7.607 0.000 65.439 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.6118 -1.4556 -0.0009 -0.0007 -0.0006 6.9587 Low frequencies --- 7.1612 115.1237 142.9221 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1790539 5.5121361 5.4877939 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -19.4519 115.1228 142.9198 Red. masses -- 1.0366 2.9427 2.6518 Frc consts -- 0.0002 0.0230 0.0319 IR Inten -- 0.0001 1.7034 3.1758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.21 0.00 -0.08 0.00 0.17 2 6 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.12 3 6 0.00 -0.01 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.25 4 6 0.00 -0.01 0.00 0.00 -0.07 0.00 -0.04 0.00 -0.07 5 6 0.00 0.01 -0.03 0.20 0.01 0.03 0.09 0.00 0.07 6 1 0.00 -0.01 -0.06 0.34 -0.05 0.05 -0.02 0.00 -0.03 7 1 0.00 0.00 -0.04 0.20 0.19 0.05 0.04 0.00 0.33 8 1 0.00 0.04 -0.04 0.22 -0.04 0.03 0.35 0.00 0.03 9 6 0.00 0.01 0.03 -0.20 0.01 -0.03 0.09 0.00 0.07 10 1 0.00 -0.01 0.06 -0.34 -0.05 -0.05 -0.02 0.00 -0.03 11 1 0.00 0.04 0.04 -0.22 -0.04 -0.03 0.35 0.00 0.03 12 1 0.00 0.00 0.04 -0.20 0.19 -0.05 0.04 0.00 0.33 13 1 0.00 -0.04 0.00 0.00 -0.02 0.00 -0.24 0.00 -0.03 14 1 -0.07 -0.28 0.49 -0.17 0.29 -0.03 -0.21 0.00 0.25 15 1 0.07 -0.28 -0.49 0.17 0.29 0.03 -0.21 0.00 0.25 16 1 0.00 0.58 0.00 0.00 0.29 0.00 0.13 0.00 0.29 4 5 6 A A A Frequencies -- 240.3388 267.8259 297.8700 Red. masses -- 1.0271 1.1983 3.4750 Frc consts -- 0.0350 0.0506 0.1817 IR Inten -- 0.0012 1.1777 4.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.09 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.11 0.00 0.42 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 5 6 0.02 0.00 0.02 0.01 0.02 -0.03 0.11 -0.06 -0.01 6 1 -0.26 -0.01 -0.26 -0.24 -0.01 -0.34 0.22 -0.11 -0.01 7 1 -0.04 -0.17 0.39 -0.04 -0.15 0.29 0.11 0.07 0.00 8 1 0.38 0.18 -0.04 0.34 0.25 -0.10 0.14 -0.08 -0.01 9 6 -0.02 0.00 -0.02 0.01 -0.02 -0.03 -0.11 -0.06 0.01 10 1 0.26 -0.01 0.26 -0.24 0.01 -0.34 -0.22 -0.11 0.01 11 1 -0.38 0.18 0.04 0.34 -0.25 -0.10 -0.14 -0.08 0.01 12 1 0.04 -0.17 -0.39 -0.04 0.15 0.29 -0.11 0.07 0.00 13 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 14 1 0.00 0.00 0.00 0.07 0.00 -0.07 0.40 -0.28 0.05 15 1 0.00 0.00 0.00 0.07 0.00 -0.07 -0.40 -0.28 -0.06 16 1 0.00 0.00 0.00 -0.11 0.00 -0.09 0.00 -0.28 0.00 7 8 9 A A A Frequencies -- 310.7063 361.5027 512.4596 Red. masses -- 2.4074 2.6894 3.4561 Frc consts -- 0.1369 0.2071 0.5348 IR Inten -- 1.4108 0.2093 0.6140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.06 0.05 0.00 -0.02 -0.13 0.00 -0.02 2 6 -0.12 0.00 0.22 0.01 0.00 0.20 -0.06 0.00 -0.12 3 6 -0.07 0.00 -0.05 0.05 0.00 -0.16 -0.09 0.00 0.31 4 6 -0.04 0.00 -0.05 0.04 0.00 -0.15 0.05 0.00 -0.17 5 6 0.13 0.06 -0.01 -0.06 -0.15 0.05 0.09 -0.13 -0.01 6 1 0.40 0.00 0.11 -0.22 0.02 0.24 0.02 -0.03 0.13 7 1 0.15 0.35 -0.11 -0.07 -0.29 0.10 0.06 -0.11 0.18 8 1 0.05 -0.07 0.01 -0.03 -0.38 0.05 0.28 -0.37 -0.03 9 6 0.13 -0.06 -0.01 -0.06 0.15 0.05 0.09 0.13 -0.01 10 1 0.40 0.00 0.12 -0.22 -0.02 0.24 0.02 0.03 0.13 11 1 0.05 0.07 0.01 -0.03 0.38 0.05 0.27 0.37 -0.03 12 1 0.15 -0.35 -0.11 -0.07 0.29 0.10 0.06 0.11 0.18 13 1 -0.09 0.00 -0.04 -0.03 0.00 -0.13 0.30 0.00 -0.21 14 1 0.04 0.00 -0.14 0.17 0.00 -0.10 -0.20 0.00 0.01 15 1 0.04 0.00 -0.14 0.17 0.00 -0.10 -0.20 0.00 0.01 16 1 -0.34 0.00 -0.19 -0.16 0.00 -0.14 -0.03 0.00 0.04 10 11 12 A A A Frequencies -- 537.0412 686.0773 885.4927 Red. masses -- 5.2030 2.7119 2.6475 Frc consts -- 0.8841 0.7521 1.2231 IR Inten -- 1.8520 0.0535 0.8777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.22 0.00 0.03 -0.12 0.00 -0.02 2 6 0.00 -0.16 0.00 0.06 0.00 -0.01 0.03 0.00 0.00 3 6 0.00 0.53 0.00 -0.02 0.00 0.09 0.07 0.00 0.00 4 6 0.00 -0.11 0.00 -0.20 0.00 -0.18 0.18 0.00 -0.12 5 6 0.13 -0.11 -0.03 -0.06 0.08 0.01 -0.04 0.19 0.04 6 1 0.31 -0.20 -0.03 0.08 0.07 0.13 -0.27 0.42 0.27 7 1 0.11 0.15 0.05 -0.10 0.38 0.26 -0.05 -0.02 0.10 8 1 0.24 -0.15 -0.05 0.20 -0.17 -0.02 -0.06 -0.04 0.05 9 6 -0.13 -0.11 0.03 -0.06 -0.08 0.01 -0.04 -0.19 0.04 10 1 -0.31 -0.20 0.03 0.08 -0.07 0.13 -0.27 -0.42 0.27 11 1 -0.24 -0.15 0.05 0.20 0.17 -0.02 -0.06 0.04 0.05 12 1 -0.11 0.15 -0.05 -0.10 -0.38 0.26 -0.05 0.02 0.10 13 1 0.00 -0.21 0.00 -0.11 0.00 -0.19 0.31 0.00 -0.15 14 1 -0.15 0.06 -0.02 0.22 0.00 0.03 -0.13 0.00 -0.02 15 1 0.15 0.06 0.02 0.22 0.00 0.03 -0.13 0.00 -0.02 16 1 0.00 0.06 0.00 0.23 0.00 0.03 -0.14 0.00 -0.02 13 14 15 A A A Frequencies -- 942.6755 971.9560 1067.9726 Red. masses -- 1.1790 1.5272 1.4772 Frc consts -- 0.6173 0.8500 0.9927 IR Inten -- 1.1723 0.0009 2.0428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.14 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.06 0.00 0.02 4 6 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 0.00 -0.03 5 6 0.03 0.02 -0.07 -0.12 0.05 0.02 0.04 0.02 0.02 6 1 -0.15 0.28 0.28 0.18 -0.07 0.05 -0.11 0.08 0.00 7 1 -0.01 -0.12 0.14 -0.15 0.48 0.26 0.06 -0.19 -0.11 8 1 0.13 -0.43 -0.07 0.18 -0.06 -0.02 -0.12 0.06 0.04 9 6 -0.03 0.02 0.07 0.12 0.05 -0.02 0.04 -0.02 0.02 10 1 0.15 0.28 -0.28 -0.18 -0.07 -0.05 -0.11 -0.08 0.00 11 1 -0.13 -0.43 0.07 -0.18 -0.06 0.02 -0.12 -0.06 0.04 12 1 0.01 -0.12 -0.14 0.15 0.48 -0.26 0.06 0.19 -0.11 13 1 0.00 -0.36 0.00 0.00 -0.40 0.00 -0.17 0.00 0.00 14 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.41 0.07 -0.20 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.41 -0.07 -0.20 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.00 -0.19 16 17 18 A A A Frequencies -- 1070.9004 1078.1299 1132.3448 Red. masses -- 1.3953 1.7572 2.2149 Frc consts -- 0.9428 1.2034 1.6733 IR Inten -- 1.6408 2.8935 2.2698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.13 0.00 0.08 0.00 0.02 0.00 2 6 0.00 0.11 0.00 0.11 0.00 -0.04 0.00 -0.01 0.00 3 6 0.00 -0.01 0.00 0.13 0.00 -0.01 0.00 -0.05 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.04 0.00 0.26 0.00 5 6 0.00 -0.01 0.00 -0.07 -0.04 -0.02 -0.04 -0.11 -0.07 6 1 0.02 -0.03 -0.01 0.20 -0.17 -0.03 0.26 -0.25 -0.07 7 1 0.00 0.02 0.00 -0.09 0.33 0.16 -0.06 0.26 0.10 8 1 0.02 -0.01 -0.01 0.18 -0.05 -0.05 0.28 -0.18 -0.12 9 6 0.00 -0.01 0.00 -0.07 0.04 -0.02 0.04 -0.11 0.07 10 1 -0.02 -0.03 0.01 0.20 0.17 -0.03 -0.26 -0.25 0.07 11 1 -0.02 -0.01 0.01 0.18 0.05 -0.05 -0.28 -0.18 0.12 12 1 0.00 0.02 0.00 -0.09 -0.33 0.16 0.06 0.26 -0.10 13 1 0.00 0.03 0.00 0.19 0.00 0.00 0.00 0.43 0.00 14 1 -0.60 0.19 -0.17 0.09 0.06 -0.15 0.08 -0.02 0.02 15 1 0.60 0.19 0.17 0.09 -0.06 -0.15 -0.08 -0.02 -0.02 16 1 0.00 0.34 0.00 -0.55 0.00 -0.17 0.00 -0.04 0.00 19 20 21 A A A Frequencies -- 1164.7677 1222.4401 1344.4972 Red. masses -- 1.9475 1.9173 1.3223 Frc consts -- 1.5567 1.6880 1.4083 IR Inten -- 0.6977 3.1695 2.1657 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.03 0.07 0.00 0.01 0.00 0.00 0.00 2 6 -0.10 0.00 -0.02 -0.11 0.00 -0.02 0.00 0.00 0.00 3 6 -0.09 0.00 -0.07 -0.10 0.00 -0.04 0.00 -0.01 0.00 4 6 0.04 0.00 0.19 0.16 0.00 -0.08 0.00 0.14 0.00 5 6 -0.01 0.02 -0.09 -0.06 -0.03 0.08 0.01 -0.03 0.06 6 1 -0.01 0.17 0.22 0.15 -0.23 -0.15 0.02 -0.12 -0.11 7 1 -0.05 0.00 0.21 -0.03 0.22 -0.06 0.05 -0.02 -0.14 8 1 0.18 -0.37 -0.10 0.02 0.29 0.05 -0.02 0.15 0.05 9 6 -0.01 -0.02 -0.09 -0.06 0.03 0.08 -0.01 -0.03 -0.06 10 1 -0.01 -0.17 0.22 0.15 0.23 -0.15 -0.02 -0.12 0.11 11 1 0.18 0.37 -0.10 0.02 -0.29 0.05 0.02 0.15 -0.05 12 1 -0.05 0.00 0.21 -0.03 -0.22 -0.06 -0.05 -0.02 0.14 13 1 0.50 0.00 0.10 0.61 0.00 -0.17 0.00 -0.91 0.00 14 1 0.15 0.00 -0.02 0.12 -0.01 0.00 0.01 0.00 0.00 15 1 0.15 0.00 -0.02 0.12 0.01 0.00 -0.01 0.00 0.00 16 1 0.03 0.00 0.00 0.09 0.00 0.02 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1370.7040 1422.5357 1443.1013 Red. masses -- 1.5665 1.2196 1.2250 Frc consts -- 1.7341 1.4541 1.5030 IR Inten -- 30.2147 1.8159 1.5781 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.01 2 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.04 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.20 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 -0.03 -0.04 0.08 0.04 0.04 -0.07 -0.04 6 1 0.11 -0.01 0.11 0.25 -0.20 -0.23 -0.23 0.20 0.22 7 1 -0.06 0.13 0.07 0.01 -0.37 -0.18 0.00 0.33 0.20 8 1 0.16 -0.01 -0.06 0.20 -0.35 0.00 -0.21 0.32 0.00 9 6 -0.05 0.00 -0.03 0.04 0.08 -0.04 0.04 0.07 -0.04 10 1 0.11 0.01 0.11 -0.25 -0.20 0.23 -0.23 -0.20 0.22 11 1 0.16 0.01 -0.06 -0.20 -0.35 0.00 -0.21 -0.32 0.00 12 1 -0.06 -0.13 0.07 -0.01 -0.37 0.18 0.00 -0.33 0.20 13 1 -0.86 0.00 0.21 0.00 0.02 0.00 0.02 0.00 0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.18 0.07 0.02 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.18 -0.07 0.02 16 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 -0.10 25 26 27 A A A Frequencies -- 1445.7178 1509.9033 1510.0672 Red. masses -- 1.2342 1.0406 1.0405 Frc consts -- 1.5199 1.3978 1.3980 IR Inten -- 6.6927 6.1036 5.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.00 -0.05 0.00 -0.01 0.00 0.05 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.02 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.08 -0.07 -0.08 0.00 0.01 0.02 -0.01 0.00 0.00 7 1 0.00 -0.12 -0.08 0.00 0.00 -0.02 0.00 0.01 -0.01 8 1 0.08 -0.11 0.00 0.03 0.01 0.00 0.01 0.00 0.00 9 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 0.07 -0.08 0.00 0.01 -0.02 -0.01 0.00 0.00 11 1 0.08 0.11 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 12 1 0.00 0.12 -0.08 0.00 0.00 0.03 0.00 -0.01 -0.01 13 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.50 0.20 0.05 0.37 0.02 -0.30 -0.09 0.38 -0.53 15 1 -0.50 -0.20 0.05 -0.36 0.07 0.37 -0.14 -0.38 -0.48 16 1 -0.45 0.00 -0.29 -0.02 0.70 -0.01 0.34 0.05 0.22 28 29 30 A A A Frequencies -- 1517.2125 1520.1603 1529.3875 Red. masses -- 1.0441 1.0479 1.0449 Frc consts -- 1.4161 1.4268 1.4401 IR Inten -- 1.3454 0.6848 5.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 0.00 -0.02 5 6 0.00 -0.01 0.04 0.04 0.01 0.00 0.01 0.02 -0.03 6 1 -0.37 0.09 -0.14 -0.14 -0.10 -0.37 0.30 -0.13 -0.03 7 1 0.07 0.29 -0.39 -0.01 0.16 0.24 -0.07 -0.21 0.44 8 1 0.25 -0.17 -0.01 -0.38 -0.31 0.08 -0.37 0.03 0.04 9 6 0.00 -0.01 -0.04 -0.04 0.01 0.00 0.01 -0.02 -0.03 10 1 0.37 0.09 0.14 0.14 -0.10 0.37 0.30 0.13 -0.03 11 1 -0.25 -0.17 0.01 0.38 -0.31 -0.08 -0.37 -0.03 0.04 12 1 -0.07 0.29 0.39 0.01 0.16 -0.24 -0.08 0.21 0.44 13 1 0.00 0.07 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 14 1 -0.01 0.00 0.01 0.02 0.00 -0.02 0.00 0.01 -0.01 15 1 0.01 0.00 -0.01 -0.02 0.00 0.02 0.00 -0.01 -0.01 16 1 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 1540.0140 2366.7592 3011.0508 Red. masses -- 1.0539 11.8317 1.0827 Frc consts -- 1.4727 39.0485 5.7836 IR Inten -- 4.2505 0.2405 21.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.69 0.00 0.09 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.69 0.00 -0.09 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 0.08 0.00 0.01 0.02 0.00 0.08 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.25 0.07 0.40 -0.01 0.00 0.00 -0.01 -0.02 0.01 7 1 -0.01 -0.28 -0.08 0.01 0.01 0.01 0.03 0.00 0.00 8 1 0.24 0.36 -0.06 -0.01 0.01 0.00 0.01 0.00 0.08 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.25 -0.07 0.40 -0.01 0.00 0.00 -0.01 0.02 0.01 11 1 0.24 -0.36 -0.06 -0.01 -0.01 0.00 0.01 0.00 0.08 12 1 -0.01 0.28 -0.08 0.01 -0.01 0.01 0.03 0.00 0.00 13 1 0.08 0.00 -0.04 0.06 0.00 -0.02 -0.19 0.00 -0.97 14 1 -0.01 0.00 0.00 -0.06 0.02 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3035.8402 3047.9036 3052.3463 Red. masses -- 1.0346 1.0347 1.0351 Frc consts -- 5.6182 5.6634 5.6817 IR Inten -- 42.1740 23.8512 31.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 0.01 -0.02 0.03 0.01 6 1 0.00 0.01 -0.01 -0.14 -0.28 0.15 -0.15 -0.29 0.15 7 1 -0.02 0.00 0.00 0.46 0.01 0.08 0.45 0.00 0.08 8 1 0.00 0.00 0.01 -0.07 -0.01 -0.40 -0.07 -0.01 -0.40 9 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.03 0.01 10 1 0.00 -0.01 -0.01 0.14 -0.28 -0.15 -0.15 0.29 0.15 11 1 0.00 0.00 0.01 0.07 -0.01 0.40 -0.07 0.01 -0.40 12 1 -0.02 0.00 0.00 -0.46 0.01 -0.08 0.45 0.00 0.08 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.16 -0.47 -0.30 0.00 0.00 0.00 -0.01 -0.02 -0.01 15 1 -0.16 0.47 -0.29 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 -0.27 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 0.02 37 38 39 A A A Frequencies -- 3095.1781 3095.4453 3116.0215 Red. masses -- 1.1014 1.1014 1.1032 Frc consts -- 6.2169 6.2180 6.3109 IR Inten -- 15.1937 15.2370 1.1546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.02 0.01 0.02 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 -0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.08 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.48 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.09 0.06 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.48 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.23 0.63 0.40 0.07 0.18 0.09 0.00 0.00 0.00 15 1 -0.17 0.46 -0.31 0.17 -0.47 0.28 0.00 0.00 0.00 16 1 -0.10 -0.02 0.18 -0.38 0.01 0.69 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3121.9869 3128.9231 3130.6089 Red. masses -- 1.1025 1.1031 1.1027 Frc consts -- 6.3313 6.3630 6.3675 IR Inten -- 67.5593 23.1733 36.1042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.05 -0.01 -0.04 -0.03 -0.04 0.04 -0.02 -0.04 0.05 6 1 0.06 0.14 -0.08 0.24 0.50 -0.25 0.23 0.48 -0.24 7 1 0.52 0.00 0.08 0.16 -0.01 0.04 0.12 -0.01 0.03 8 1 0.06 0.01 0.43 -0.06 -0.02 -0.31 -0.07 -0.02 -0.36 9 6 -0.05 0.01 -0.04 0.03 -0.04 -0.04 -0.02 0.04 0.05 10 1 0.06 -0.14 -0.08 -0.24 0.50 0.25 0.23 -0.48 -0.24 11 1 0.06 -0.01 0.43 0.06 -0.02 0.31 -0.07 0.02 -0.36 12 1 0.52 0.00 0.08 -0.16 -0.01 -0.04 0.12 0.01 0.03 13 1 0.02 0.00 0.09 0.00 0.00 0.00 -0.01 0.00 -0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 242.174573 1063.572992 1227.161792 X 1.000000 -0.000003 0.000500 Y 0.000003 1.000000 0.000000 Z -0.000500 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35765 0.08144 0.07058 Rotational constants (GHZ): 7.45223 1.69687 1.47066 1 imaginary frequencies ignored. Zero-point vibrational energy 373019.0 (Joules/Mol) 89.15368 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 165.64 205.63 345.79 385.34 428.57 (Kelvin) 447.04 520.12 737.31 772.68 987.11 1274.02 1356.30 1398.43 1536.57 1540.78 1551.19 1629.19 1675.84 1758.82 1934.43 1972.13 2046.71 2076.30 2080.06 2172.41 2172.65 2182.93 2187.17 2200.44 2215.73 3405.23 4332.23 4367.89 4385.25 4391.64 4453.27 4453.65 4483.25 4491.84 4501.82 4504.24 Zero-point correction= 0.142075 (Hartree/Particle) Thermal correction to Energy= 0.149290 Thermal correction to Enthalpy= 0.150234 Thermal correction to Gibbs Free Energy= 0.111257 Sum of electronic and zero-point Energies= -234.464678 Sum of electronic and thermal Energies= -234.457464 Sum of electronic and thermal Enthalpies= -234.456519 Sum of electronic and thermal Free Energies= -234.495496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.681 25.355 82.034 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.249 Vibrational 91.903 19.394 15.655 Vibration 1 0.608 1.937 3.181 Vibration 2 0.616 1.910 2.764 Vibration 3 0.657 1.779 1.800 Vibration 4 0.673 1.732 1.610 Vibration 5 0.691 1.678 1.429 Vibration 6 0.700 1.653 1.359 Vibration 7 0.736 1.552 1.116 Vibration 8 0.868 1.222 0.628 Vibration 9 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.668791D-51 -51.174710 -117.834124 Total V=0 0.149732D+15 14.175316 32.639871 Vib (Bot) 0.113697D-63 -63.944252 -147.237082 Vib (Bot) 1 0.177709D+01 0.249710 0.574978 Vib (Bot) 2 0.142159D+01 0.152776 0.351779 Vib (Bot) 3 0.815726D+00 -0.088456 -0.203677 Vib (Bot) 4 0.722391D+00 -0.141228 -0.325189 Vib (Bot) 5 0.639219D+00 -0.194350 -0.447508 Vib (Bot) 6 0.608341D+00 -0.215853 -0.497020 Vib (Bot) 7 0.506516D+00 -0.295407 -0.680199 Vib (Bot) 8 0.317151D+00 -0.498734 -1.148378 Vib (Bot) 9 0.295839D+00 -0.528944 -1.217939 Vib (V=0) 0.254550D+02 1.405773 3.236912 Vib (V=0) 1 0.234609D+01 0.370345 0.852751 Vib (V=0) 2 0.200696D+01 0.302539 0.696622 Vib (V=0) 3 0.145677D+01 0.163391 0.376222 Vib (V=0) 4 0.137855D+01 0.139422 0.321032 Vib (V=0) 5 0.131154D+01 0.117782 0.271204 Vib (V=0) 6 0.128745D+01 0.109731 0.252664 Vib (V=0) 7 0.121173D+01 0.083406 0.192049 Vib (V=0) 8 0.109210D+01 0.038263 0.088104 Vib (V=0) 9 0.108097D+01 0.033812 0.077855 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.201254D+06 5.303745 12.212325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010140 0.000016588 -0.000008401 2 6 0.000031601 -0.000009204 -0.000011788 3 6 0.000021920 -0.000013852 0.000023207 4 6 -0.000031410 0.000011469 -0.000009652 5 6 0.000003619 0.000020924 0.000000285 6 1 -0.000009347 -0.000000296 -0.000006682 7 1 -0.000004293 -0.000005976 -0.000000026 8 1 0.000000047 -0.000004721 0.000007844 9 6 -0.000004090 -0.000008271 -0.000023752 10 1 -0.000004671 0.000011127 0.000003220 11 1 0.000000692 -0.000008696 0.000006976 12 1 0.000003313 0.000007165 0.000010511 13 1 -0.000001417 0.000001692 -0.000007288 14 1 -0.000001734 -0.000012265 0.000004671 15 1 -0.000007745 -0.000002112 0.000003743 16 1 -0.000006626 -0.000003573 0.000007132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031601 RMS 0.000011489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052490 RMS 0.000009425 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00001 0.00269 0.00329 0.01992 0.02680 Eigenvalues --- 0.03350 0.03705 0.04007 0.04526 0.04687 Eigenvalues --- 0.04759 0.04823 0.04864 0.05403 0.06879 Eigenvalues --- 0.10377 0.12138 0.12362 0.12586 0.12705 Eigenvalues --- 0.12861 0.14712 0.15458 0.15584 0.16022 Eigenvalues --- 0.17466 0.18347 0.27922 0.28489 0.31607 Eigenvalues --- 0.33304 0.33326 0.33622 0.33691 0.33803 Eigenvalues --- 0.33880 0.34048 0.34567 0.34730 0.35035 Eigenvalues --- 0.37112 1.09494 Eigenvalue 1 is -1.39D-05 should be greater than 0.000000 Eigenvector: D7 D8 D9 D1 D2 1 -0.33383 -0.33383 -0.33367 -0.33317 -0.33317 D4 D5 D3 D6 D24 1 -0.33315 -0.33315 -0.33301 -0.33300 0.00079 Angle between quadratic step and forces= 73.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036920 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76171 0.00001 0.00000 0.00001 0.00001 2.76172 R2 2.07324 -0.00001 0.00000 -0.00004 -0.00004 2.07321 R3 2.07320 0.00000 0.00000 0.00001 0.00001 2.07321 R4 2.07321 0.00001 0.00000 0.00003 0.00003 2.07324 R5 2.28695 -0.00003 0.00000 -0.00002 -0.00002 2.28693 R6 2.77788 -0.00005 0.00000 -0.00016 -0.00016 2.77772 R7 2.91504 0.00000 0.00000 0.00002 0.00002 2.91506 R8 2.91505 0.00000 0.00000 0.00001 0.00001 2.91506 R9 2.07987 -0.00001 0.00000 -0.00001 -0.00001 2.07986 R10 2.06851 0.00000 0.00000 -0.00002 -0.00002 2.06849 R11 2.07171 0.00000 0.00000 0.00000 0.00000 2.07170 R12 2.07064 -0.00001 0.00000 -0.00003 -0.00003 2.07061 R13 2.06850 0.00000 0.00000 -0.00002 -0.00002 2.06849 R14 2.07065 -0.00001 0.00000 -0.00003 -0.00003 2.07061 R15 2.07171 0.00000 0.00000 0.00000 0.00000 2.07170 A1 1.94403 0.00000 0.00000 0.00001 0.00001 1.94405 A2 1.94397 0.00001 0.00000 0.00008 0.00008 1.94405 A3 1.94415 0.00000 0.00000 -0.00004 -0.00004 1.94411 A4 1.87601 0.00000 0.00000 0.00003 0.00003 1.87604 A5 1.87607 0.00000 0.00000 -0.00002 -0.00002 1.87605 A6 1.87611 -0.00001 0.00000 -0.00007 -0.00007 1.87605 A7 1.93960 -0.00001 0.00000 -0.00008 -0.00008 1.93953 A8 1.93940 0.00001 0.00000 0.00013 0.00013 1.93953 A9 1.88394 0.00000 0.00000 -0.00003 -0.00003 1.88391 A10 1.94158 0.00001 0.00000 0.00010 0.00010 1.94168 A11 1.87808 0.00000 0.00000 -0.00003 -0.00003 1.87805 A12 1.87814 -0.00001 0.00000 -0.00009 -0.00009 1.87805 A13 1.93936 -0.00001 0.00000 -0.00008 -0.00008 1.93928 A14 1.92570 -0.00001 0.00000 -0.00003 -0.00003 1.92567 A15 1.93015 0.00000 0.00000 0.00001 0.00001 1.93015 A16 1.89226 0.00001 0.00000 0.00008 0.00008 1.89234 A17 1.88521 0.00000 0.00000 -0.00001 -0.00001 1.88520 A18 1.88972 0.00000 0.00000 0.00004 0.00004 1.88976 A19 1.93938 -0.00001 0.00000 -0.00009 -0.00009 1.93928 A20 1.93007 0.00001 0.00000 0.00008 0.00008 1.93015 A21 1.92580 -0.00002 0.00000 -0.00013 -0.00013 1.92567 A22 1.88520 0.00000 0.00000 0.00001 0.00001 1.88520 A23 1.89224 0.00001 0.00000 0.00010 0.00010 1.89234 A24 1.88971 0.00000 0.00000 0.00004 0.00004 1.88976 A25 3.14199 -0.00001 0.00000 -0.00006 -0.00006 3.14193 A26 3.14043 -0.00001 0.00000 -0.00011 -0.00011 3.14032 A27 3.13586 -0.00001 0.00000 -0.00051 -0.00051 3.13535 A28 3.15992 0.00001 0.00000 0.00023 0.00023 3.16015 D1 0.03711 0.00000 0.00000 0.00015 0.00015 0.03727 D2 -2.12941 -0.00001 0.00000 0.00000 0.00000 -2.12941 D3 2.09551 0.00000 0.00000 0.00001 0.00001 2.09552 D4 2.12938 0.00001 0.00000 0.00034 0.00034 2.12973 D5 -0.03714 0.00000 0.00000 0.00019 0.00019 -0.03695 D6 -2.09541 0.00000 0.00000 0.00020 0.00020 -2.09520 D7 -2.05839 0.00000 0.00000 0.00030 0.00030 -2.05810 D8 2.05827 0.00000 0.00000 0.00015 0.00015 2.05841 D9 0.00000 0.00000 0.00000 0.00015 0.00015 0.00016 D10 0.99956 -0.00001 0.00000 -0.00068 -0.00068 0.99888 D11 3.09897 -0.00001 0.00000 -0.00065 -0.00065 3.09832 D12 -1.09395 -0.00001 0.00000 -0.00062 -0.00062 -1.09457 D13 -3.11275 0.00000 0.00000 -0.00050 -0.00050 -3.11325 D14 -1.01334 0.00000 0.00000 -0.00047 -0.00047 -1.01381 D15 1.07693 0.00000 0.00000 -0.00044 -0.00044 1.07649 D16 -1.05955 0.00000 0.00000 -0.00058 -0.00058 -1.06013 D17 1.03986 0.00000 0.00000 -0.00055 -0.00055 1.03931 D18 3.13012 0.00000 0.00000 -0.00052 -0.00052 3.12960 D19 -0.99935 0.00000 0.00000 0.00047 0.00047 -0.99888 D20 1.09410 0.00000 0.00000 0.00047 0.00047 1.09457 D21 -3.09881 0.00000 0.00000 0.00049 0.00049 -3.09832 D22 3.11285 0.00000 0.00000 0.00040 0.00040 3.11325 D23 -1.07689 0.00000 0.00000 0.00040 0.00040 -1.07649 D24 1.01338 0.00001 0.00000 0.00043 0.00043 1.01381 D25 1.05969 0.00000 0.00000 0.00044 0.00044 1.06013 D26 -3.13005 0.00000 0.00000 0.00044 0.00044 -3.12961 D27 -1.03978 0.00000 0.00000 0.00047 0.00047 -1.03931 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.559825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4614 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2102 -DE/DX = 0.0 ! ! R6 R(3,4) 1.47 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R8 R(4,9) 1.5426 -DE/DX = 0.0 ! ! R9 R(4,13) 1.1006 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0957 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3849 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.3813 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.3915 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.4874 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.4909 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4933 -DE/DX = 0.0 ! ! A7 A(3,4,5) 111.1312 -DE/DX = 0.0 ! ! A8 A(3,4,9) 111.1196 -DE/DX = 0.0 ! ! A9 A(3,4,13) 107.9418 -DE/DX = 0.0 ! ! A10 A(5,4,9) 111.2444 -DE/DX = 0.0 ! ! A11 A(5,4,13) 107.606 -DE/DX = 0.0 ! ! A12 A(9,4,13) 107.6096 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.1173 -DE/DX = 0.0 ! ! A14 A(4,5,7) 110.3347 -DE/DX = 0.0 ! ! A15 A(4,5,8) 110.5892 -DE/DX = 0.0 ! ! A16 A(6,5,7) 108.4183 -DE/DX = 0.0 ! ! A17 A(6,5,8) 108.0148 -DE/DX = 0.0 ! ! A18 A(7,5,8) 108.2728 -DE/DX = 0.0 ! ! A19 A(4,9,10) 111.1182 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.585 -DE/DX = 0.0 ! ! A21 A(4,9,12) 110.3402 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.0138 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.4173 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2725 -DE/DX = 0.0 ! ! A25 L(1,2,3,6,-1) 180.0227 -DE/DX = 0.0 ! ! A26 L(2,3,4,6,-1) 179.9333 -DE/DX = 0.0 ! ! A27 L(1,2,3,6,-2) 179.6714 -DE/DX = 0.0 ! ! A28 L(2,3,4,6,-2) 181.0502 -DE/DX = 0.0 ! ! D1 D(14,1,4,5) 2.1264 -DE/DX = 0.0 ! ! D2 D(14,1,4,9) -122.0063 -DE/DX = 0.0 ! ! D3 D(14,1,4,13) 120.0638 -DE/DX = 0.0 ! ! D4 D(15,1,4,5) 122.0048 -DE/DX = 0.0 ! ! D5 D(15,1,4,9) -2.128 -DE/DX = 0.0 ! ! D6 D(15,1,4,13) -120.0579 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) -117.9371 -DE/DX = 0.0 ! ! D8 D(16,1,4,9) 117.9301 -DE/DX = 0.0 ! ! D9 D(16,1,4,13) 0.0003 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 57.2704 -DE/DX = 0.0 ! ! D11 D(3,4,5,7) 177.5579 -DE/DX = 0.0 ! ! D12 D(3,4,5,8) -62.6789 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -178.3473 -DE/DX = 0.0 ! ! D14 D(9,4,5,7) -58.0598 -DE/DX = 0.0 ! ! D15 D(9,4,5,8) 61.7033 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) -60.7078 -DE/DX = 0.0 ! ! D17 D(13,4,5,7) 59.5797 -DE/DX = 0.0 ! ! D18 D(13,4,5,8) 179.3429 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) -57.2583 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 62.6875 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -177.5488 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 178.3529 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) -61.7013 -DE/DX = 0.0 ! ! D24 D(5,4,9,12) 58.0624 -DE/DX = 0.0 ! ! D25 D(13,4,9,10) 60.7156 -DE/DX = 0.0 ! ! D26 D(13,4,9,11) -179.3386 -DE/DX = 0.0 ! ! 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