Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200931/Gau-11358.inp" -scrdir="/scratch/webmo-13362/200931/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11359. 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 22-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; --------------- 2-methylpropane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.54 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 -180. D2 -60. D3 60. D4 -120. D5 180. D6 -60. D7 60. D8 120. D9 -60. D10 60. D11 180. 12 tetrahedral angles replaced. 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(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.54 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(7,8) 1.09 estimate D2E/DX2 ! ! R12 R(7,9) 1.09 estimate D2E/DX2 ! ! R13 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.4712 estimate D2E/DX2 ! ! A21 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A23 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) -60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) -60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 60.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) 180.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(11,2,3,6) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,7,9) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,7,10) 60.0 estimate D2E/DX2 ! ! D22 D(3,2,7,8) 60.0 estimate D2E/DX2 ! ! D23 D(3,2,7,9) 180.0 estimate D2E/DX2 ! ! D24 D(3,2,7,10) -60.0 estimate D2E/DX2 ! ! D25 D(11,2,7,8) -60.0 estimate D2E/DX2 ! ! D26 D(11,2,7,9) 60.0 estimate D2E/DX2 ! ! D27 D(11,2,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 6 0 -0.725963 -1.257405 2.053333 8 1 0 -0.725963 -1.257405 3.143333 9 1 0 -1.753625 -1.257405 1.690000 10 1 0 -0.212132 -2.147386 1.690000 11 1 0 -0.513831 0.889981 1.903333 12 1 0 0.513831 0.889981 -0.363333 13 1 0 0.513831 -0.889981 -0.363333 14 1 0 -1.027662 0.000000 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 C 2.514809 1.540000 2.514809 2.740870 2.740870 8 H 3.462461 2.163046 2.740870 2.514809 3.080996 9 H 2.740870 2.163046 3.462461 3.737486 3.737486 10 H 2.740870 2.163046 2.740870 3.080995 2.514809 11 H 2.163046 1.090000 2.163046 2.488748 3.059760 12 H 1.090000 2.163046 2.740870 3.737486 3.080996 13 H 1.090000 2.163046 2.740870 3.737486 2.514809 14 H 1.090000 2.163046 3.462461 4.294772 3.737486 6 7 8 9 10 6 H 0.000000 7 C 3.462461 0.000000 8 H 3.737486 1.090000 0.000000 9 H 4.294772 1.090000 1.779963 0.000000 10 H 3.737486 1.090000 1.779963 1.779963 0.000000 11 H 2.488748 2.163046 2.488748 2.488748 3.059760 12 H 2.514809 3.462461 4.294772 3.737486 3.737486 13 H 3.080996 2.740870 3.737486 3.080996 2.514809 14 H 3.737486 2.740870 3.737486 2.514809 3.080995 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.451926 -0.105686 2 6 0 0.000000 0.000000 0.407647 3 6 0 1.257405 -0.725963 -0.105686 4 1 0 1.257405 -1.753625 0.257647 5 1 0 1.257405 -0.725963 -1.195686 6 1 0 2.147386 -0.212132 0.257647 7 6 0 -1.257405 -0.725963 -0.105686 8 1 0 -1.257405 -1.753625 0.257647 9 1 0 -2.147386 -0.212132 0.257647 10 1 0 -1.257405 -0.725963 -1.195686 11 1 0 0.000000 0.000000 1.497647 12 1 0 0.889981 1.965757 0.257647 13 1 0 0.000000 1.451926 -1.195686 14 1 0 -0.889981 1.965757 0.257647 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8248687 7.8248687 4.5768309 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.8153748738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 5.16D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 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 (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=7933083. 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. DSYEVD-2 returned Info= 99 IAlg= 4 N= 49 NDim= 80 NE2= 385811 trying DSYEV. SCF Done: E(RB3LYP) = -158.456743348 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18149 -10.16583 -10.16583 -10.16582 -0.79619 Alpha occ. eigenvalues -- -0.67614 -0.67614 -0.55393 -0.45904 -0.42610 Alpha occ. eigenvalues -- -0.42610 -0.38227 -0.38227 -0.36110 -0.32505 Alpha occ. eigenvalues -- -0.31590 -0.31590 Alpha virt. eigenvalues -- 0.08566 0.13484 0.15520 0.15520 0.16446 Alpha virt. eigenvalues -- 0.16446 0.17727 0.20263 0.20263 0.23071 Alpha virt. eigenvalues -- 0.23145 0.25326 0.25326 0.51608 0.51608 Alpha virt. eigenvalues -- 0.53279 0.53452 0.53452 0.63822 0.71662 Alpha virt. eigenvalues -- 0.72222 0.72222 0.72819 0.72819 0.86800 Alpha virt. eigenvalues -- 0.88685 0.90430 0.90430 0.90761 0.91830 Alpha virt. eigenvalues -- 0.94650 0.94650 0.96973 0.99572 0.99572 Alpha virt. eigenvalues -- 1.02605 1.42322 1.42322 1.46747 1.46747 Alpha virt. eigenvalues -- 1.64254 1.74015 1.80270 1.80270 1.93766 Alpha virt. eigenvalues -- 1.93766 2.01135 2.11480 2.11480 2.16203 Alpha virt. eigenvalues -- 2.24848 2.25432 2.25432 2.27790 2.47977 Alpha virt. eigenvalues -- 2.49418 2.49418 2.70337 2.70337 4.15799 Alpha virt. eigenvalues -- 4.29840 4.29840 4.55801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095798 0.388314 -0.057473 0.005684 -0.006502 -0.004079 2 C 0.388314 4.826585 0.388314 -0.032415 -0.034839 -0.032415 3 C -0.057473 0.388314 5.095798 0.371115 0.374652 0.371115 4 H 0.005684 -0.032415 0.371115 0.579712 -0.030308 -0.028856 5 H -0.006502 -0.034839 0.374652 -0.030308 0.578874 -0.030308 6 H -0.004079 -0.032415 0.371115 -0.028856 -0.030308 0.579712 7 C -0.057473 0.388314 -0.057473 -0.004079 -0.006502 0.005684 8 H 0.005684 -0.032415 -0.004079 0.004505 -0.000262 -0.000057 9 H -0.004079 -0.032415 0.005684 -0.000057 -0.000015 -0.000221 10 H -0.006502 -0.034839 -0.006502 -0.000262 0.005766 -0.000015 11 H -0.045508 0.384023 -0.045508 -0.003133 0.005811 -0.003133 12 H 0.371115 -0.032415 -0.004079 -0.000057 -0.000262 0.004505 13 H 0.374652 -0.034839 -0.006502 -0.000015 0.005766 -0.000262 14 H 0.371115 -0.032415 0.005684 -0.000221 -0.000015 -0.000057 7 8 9 10 11 12 1 C -0.057473 0.005684 -0.004079 -0.006502 -0.045508 0.371115 2 C 0.388314 -0.032415 -0.032415 -0.034839 0.384023 -0.032415 3 C -0.057473 -0.004079 0.005684 -0.006502 -0.045508 -0.004079 4 H -0.004079 0.004505 -0.000057 -0.000262 -0.003133 -0.000057 5 H -0.006502 -0.000262 -0.000015 0.005766 0.005811 -0.000262 6 H 0.005684 -0.000057 -0.000221 -0.000015 -0.003133 0.004505 7 C 5.095798 0.371115 0.371115 0.374652 -0.045508 0.005684 8 H 0.371115 0.579712 -0.028856 -0.030308 -0.003133 -0.000221 9 H 0.371115 -0.028856 0.579712 -0.030308 -0.003133 -0.000057 10 H 0.374652 -0.030308 -0.030308 0.578874 0.005811 -0.000015 11 H -0.045508 -0.003133 -0.003133 0.005811 0.629842 -0.003133 12 H 0.005684 -0.000221 -0.000057 -0.000015 -0.003133 0.579712 13 H -0.006502 -0.000015 -0.000262 0.005766 0.005811 -0.030308 14 H -0.004079 -0.000057 0.004505 -0.000262 -0.003133 -0.028856 13 14 1 C 0.374652 0.371115 2 C -0.034839 -0.032415 3 C -0.006502 0.005684 4 H -0.000015 -0.000221 5 H 0.005766 -0.000015 6 H -0.000262 -0.000057 7 C -0.006502 -0.004079 8 H -0.000015 -0.000057 9 H -0.000262 0.004505 10 H 0.005766 -0.000262 11 H 0.005811 -0.003133 12 H -0.030308 -0.028856 13 H 0.578874 -0.030308 14 H -0.030308 0.579712 Mulliken charges: 1 1 C -0.430746 2 C -0.076544 3 C -0.430746 4 H 0.138388 5 H 0.138144 6 H 0.138388 7 C -0.430746 8 H 0.138388 9 H 0.138388 10 H 0.138144 11 H 0.124022 12 H 0.138388 13 H 0.138144 14 H 0.138388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015826 2 C 0.047478 3 C -0.015826 7 C -0.015826 Electronic spatial extent (au): = 350.1260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0995 Tot= 0.0995 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6600 YY= -28.6600 ZZ= -27.7421 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3059 YY= -0.3059 ZZ= 0.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1696 ZZZ= -0.8221 XYY= 0.0000 XXY= 2.1696 XXZ= 1.2758 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2758 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -209.6270 YYYY= -209.6270 ZZZZ= -63.7461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6296 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.8757 XXZZ= -46.2789 YYZZ= -46.2789 XXYZ= 0.6296 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.348153748738D+02 E-N=-6.350759590711D+02 KE= 1.569019773457D+02 Symmetry A' KE= 1.137669513668D+02 Symmetry A" KE= 4.313502597895D+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 -0.003351327 0.005804669 0.013710057 2 6 0.009626991 -0.016674437 -0.006807310 3 6 -0.014043075 0.005804669 -0.001410358 4 1 0.004653168 -0.000066146 0.004085143 5 1 0.004466769 -0.002481728 0.000059500 6 1 0.005822489 0.001959178 0.000777802 7 6 0.001994547 0.015063994 -0.001410358 8 1 -0.002269300 -0.004062835 0.004085143 9 1 -0.004607943 -0.004062835 0.000777802 10 1 -0.000084145 -0.005109200 0.000059500 11 1 -0.002548059 0.004413368 0.001801750 12 1 0.001207511 0.001959178 -0.005748763 13 1 0.001432826 -0.002481728 -0.004231144 14 1 -0.002300453 -0.000066146 -0.005748763 ------------------------------------------------------------------- Cartesian Forces: Max 0.016674437 RMS 0.005882496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005405250 RMS 0.003034723 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03921 0.04607 Eigenvalues --- 0.04607 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16074 0.16074 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 RFO step: Lambda=-3.92421204D-03 EMin= 2.36824119D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03669765 RMS(Int)= 0.00069214 Iteration 2 RMS(Cart)= 0.00047292 RMS(Int)= 0.00042769 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00042769 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00202 0.00000 0.00698 0.00698 2.91716 R2 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R3 2.05980 0.00411 0.00000 0.01168 0.01168 2.07148 R4 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R5 2.91018 0.00202 0.00000 0.00698 0.00698 2.91716 R6 2.91018 0.00202 0.00000 0.00698 0.00698 2.91716 R7 2.05980 0.00541 0.00000 0.01535 0.01535 2.07516 R8 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R9 2.05980 0.00411 0.00000 0.01168 0.01168 2.07148 R10 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R11 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R12 2.05980 0.00409 0.00000 0.01160 0.01160 2.07141 R13 2.05980 0.00411 0.00000 0.01168 0.01168 2.07148 A1 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A2 1.91063 0.00228 0.00000 0.01216 0.01199 1.92262 A3 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A4 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 A5 1.91063 -0.00478 0.00000 -0.02561 -0.02628 1.88435 A6 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 A7 1.91063 0.00128 0.00000 0.02975 0.02827 1.93890 A8 1.91063 0.00128 0.00000 0.02975 0.02827 1.93890 A9 1.91063 -0.00128 0.00000 -0.02975 -0.02920 1.88144 A10 1.91063 0.00128 0.00000 0.02975 0.02827 1.93890 A11 1.91063 -0.00128 0.00000 -0.02975 -0.02920 1.88144 A12 1.91063 -0.00128 0.00000 -0.02975 -0.02920 1.88144 A13 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A14 1.91063 0.00228 0.00000 0.01216 0.01199 1.92262 A15 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A16 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 A17 1.91063 -0.00478 0.00000 -0.02561 -0.02628 1.88435 A18 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 A19 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A20 1.91063 0.00521 0.00000 0.03268 0.03224 1.94287 A21 1.91063 0.00228 0.00000 0.01216 0.01199 1.92262 A22 1.91063 -0.00478 0.00000 -0.02561 -0.02628 1.88435 A23 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 A24 1.91063 -0.00396 0.00000 -0.02596 -0.02613 1.88451 D1 -1.04720 0.00184 0.00000 0.04076 0.04114 -1.00605 D2 3.14159 -0.00131 0.00000 -0.03210 -0.03222 3.10937 D3 1.04720 0.00026 0.00000 0.00433 0.00446 1.05166 D4 1.04720 0.00157 0.00000 0.03643 0.03668 1.08388 D5 -1.04720 -0.00157 0.00000 -0.03643 -0.03668 -1.08388 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00131 0.00000 0.03210 0.03222 -3.10937 D8 1.04720 -0.00184 0.00000 -0.04076 -0.04114 1.00605 D9 -1.04720 -0.00026 0.00000 -0.00433 -0.00446 -1.05166 D10 -3.14159 -0.00131 0.00000 -0.03210 -0.03222 3.10937 D11 -1.04720 -0.00157 0.00000 -0.03643 -0.03668 -1.08388 D12 1.04720 -0.00184 0.00000 -0.04076 -0.04114 1.00605 D13 -1.04720 0.00184 0.00000 0.04076 0.04114 -1.00605 D14 1.04720 0.00157 0.00000 0.03643 0.03668 1.08388 D15 3.14159 0.00131 0.00000 0.03210 0.03222 -3.10937 D16 1.04720 0.00026 0.00000 0.00433 0.00446 1.05166 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.04720 -0.00026 0.00000 -0.00433 -0.00446 -1.05166 D19 3.14159 0.00131 0.00000 0.03210 0.03222 -3.10937 D20 -1.04720 0.00184 0.00000 0.04076 0.04114 -1.00605 D21 1.04720 0.00157 0.00000 0.03643 0.03668 1.08388 D22 1.04720 -0.00184 0.00000 -0.04076 -0.04114 1.00605 D23 -3.14159 -0.00131 0.00000 -0.03210 -0.03222 3.10937 D24 -1.04720 -0.00157 0.00000 -0.03643 -0.03668 -1.08388 D25 -1.04720 -0.00026 0.00000 -0.00433 -0.00446 -1.05166 D26 1.04720 0.00026 0.00000 0.00433 0.00446 1.05166 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005405 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.110753 0.001800 NO RMS Displacement 0.036517 0.001200 NO Predicted change in Energy=-2.088663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006591 0.011416 -0.014308 2 6 0 0.015940 -0.027609 1.528729 3 6 0 1.463219 0.011416 2.064317 4 1 0 1.482547 0.016745 3.160274 5 1 0 2.017134 -0.869826 1.720507 6 1 0 1.994426 0.903346 1.712460 7 6 0 -0.741496 -1.261477 2.064317 8 1 0 -0.755775 -1.275550 3.160274 9 1 0 -1.779534 -1.275550 1.712460 10 1 0 -0.255276 -2.181802 1.720507 11 1 0 -0.501721 0.869006 1.894770 12 1 0 0.502211 0.903346 -0.397850 13 1 0 0.502194 -0.869826 -0.421942 14 1 0 -1.033427 0.016745 -0.397850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543695 0.000000 3 C 2.545785 1.543695 0.000000 4 H 3.506498 2.194275 1.096140 0.000000 5 H 2.807425 2.179653 1.096181 1.773336 0.000000 6 H 2.789505 2.194275 1.096140 1.773202 1.773336 7 C 2.545785 1.543695 2.545785 2.789505 2.807425 8 H 3.506498 2.194275 2.789505 2.584591 3.150645 9 H 2.789505 2.194275 3.506498 3.795703 3.818294 10 H 2.807425 2.179653 2.807425 3.150645 2.623953 11 H 2.150627 1.098125 2.150627 2.503031 3.065703 12 H 1.096140 2.194275 2.789505 3.795703 3.150645 13 H 1.096181 2.179653 2.807425 3.818294 2.623953 14 H 1.096140 2.194275 3.506498 4.357793 3.818294 6 7 8 9 10 6 H 0.000000 7 C 3.506498 0.000000 8 H 3.795703 1.096140 0.000000 9 H 4.357793 1.096140 1.773202 0.000000 10 H 3.818294 1.096181 1.773336 1.773336 0.000000 11 H 2.503031 2.150627 2.503031 2.503031 3.065703 12 H 2.584591 3.506498 4.357793 3.795703 3.818294 13 H 3.150645 2.807425 3.818294 3.150645 2.623953 14 H 3.795703 2.789505 3.795703 2.584591 3.150645 11 12 13 14 11 H 0.000000 12 H 2.503031 0.000000 13 H 3.065703 1.773336 0.000000 14 H 2.503031 1.773202 1.773336 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.469810 -0.096434 2 6 0 0.000000 0.000000 0.375427 3 6 0 1.272893 -0.734905 -0.096434 4 1 0 1.292296 -1.769866 0.264126 5 1 0 1.311977 -0.757470 -1.191686 6 1 0 2.178897 -0.234228 0.264126 7 6 0 -1.272893 -0.734905 -0.096434 8 1 0 -1.292296 -1.769866 0.264126 9 1 0 -2.178897 -0.234228 0.264126 10 1 0 -1.311977 -0.757470 -1.191686 11 1 0 0.000000 0.000000 1.473552 12 1 0 0.886601 2.004094 0.264126 13 1 0 0.000000 1.514940 -1.191686 14 1 0 -0.886601 2.004094 0.264126 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6803904 7.6803904 4.4428349 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6921226958 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 5.49D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/200931/Gau-11359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) 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) 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=7933083. 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) = -158.458662201 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0107 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 0.000156330 -0.000270771 0.005781510 2 6 0.001073548 -0.001859440 -0.000759113 3 6 -0.005398750 -0.000270771 -0.002074559 4 1 0.000053320 -0.000185701 0.000142325 5 1 0.001452841 -0.000536713 0.000184989 6 1 0.000165133 0.000007966 -0.000173931 7 6 0.002933870 0.004540069 -0.002074559 8 1 0.000134162 -0.000139026 0.000142325 9 1 -0.000089465 -0.000139026 -0.000173931 10 1 -0.000261614 -0.001526554 0.000184989 11 1 -0.000631862 0.001094416 0.000446794 12 1 0.000219028 0.000007966 -0.000097712 13 1 0.000309871 -0.000536713 -0.001431414 14 1 -0.000116412 -0.000185701 -0.000097712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005781510 RMS 0.001656145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004186109 RMS 0.001037660 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.92D-03 DEPred=-2.09D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2904D-01 Trust test= 9.19D-01 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03857 0.04732 Eigenvalues --- 0.04732 0.05382 0.05382 0.05431 0.05515 Eigenvalues --- 0.05515 0.05515 0.13563 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16767 0.16817 0.16817 0.28519 0.28519 Eigenvalues --- 0.30825 0.34145 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35435 RFO step: Lambda=-2.75231031D-04 EMin= 2.36824119D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.00498052 RMS(Int)= 0.00002743 Iteration 2 RMS(Cart)= 0.00002393 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 ClnCor: largest displacement from symmetrization is 5.75D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91716 -0.00419 0.00000 -0.01414 -0.01414 2.90302 R2 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R3 2.07148 0.00111 0.00001 0.00404 0.00405 2.07553 R4 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R5 2.91716 -0.00419 0.00000 -0.01414 -0.01414 2.90302 R6 2.91716 -0.00419 0.00000 -0.01414 -0.01414 2.90302 R7 2.07516 0.00134 0.00001 0.00498 0.00499 2.08014 R8 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R9 2.07148 0.00111 0.00001 0.00404 0.00405 2.07553 R10 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R11 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R12 2.07141 0.00014 0.00001 0.00126 0.00127 2.07268 R13 2.07148 0.00111 0.00001 0.00404 0.00405 2.07553 A1 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A2 1.92262 0.00158 0.00001 0.01133 0.01132 1.93394 A3 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A4 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 A5 1.88435 0.00009 -0.00001 -0.00259 -0.00260 1.88175 A6 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 A7 1.93890 -0.00008 0.00002 -0.00033 -0.00032 1.93859 A8 1.93890 -0.00008 0.00002 -0.00033 -0.00032 1.93859 A9 1.88144 0.00009 -0.00002 0.00035 0.00034 1.88177 A10 1.93890 -0.00008 0.00002 -0.00033 -0.00032 1.93859 A11 1.88144 0.00009 -0.00002 0.00035 0.00034 1.88177 A12 1.88144 0.00009 -0.00002 0.00035 0.00034 1.88177 A13 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A14 1.92262 0.00158 0.00001 0.01133 0.01132 1.93394 A15 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A16 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 A17 1.88435 0.00009 -0.00001 -0.00259 -0.00260 1.88175 A18 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 A19 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A20 1.94287 -0.00020 0.00002 0.00079 0.00080 1.94367 A21 1.92262 0.00158 0.00001 0.01133 0.01132 1.93394 A22 1.88435 0.00009 -0.00001 -0.00259 -0.00260 1.88175 A23 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 A24 1.88451 -0.00066 -0.00001 -0.00548 -0.00551 1.87899 D1 -1.00605 -0.00019 0.00002 -0.00156 -0.00154 -1.00760 D2 3.10937 0.00003 -0.00002 -0.00065 -0.00068 3.10870 D3 1.05166 -0.00008 0.00000 -0.00111 -0.00111 1.05055 D4 1.08388 -0.00011 0.00002 -0.00045 -0.00043 1.08344 D5 -1.08388 0.00011 -0.00002 0.00045 0.00043 -1.08344 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.10937 -0.00003 0.00002 0.00065 0.00068 -3.10870 D8 1.00605 0.00019 -0.00002 0.00156 0.00154 1.00760 D9 -1.05166 0.00008 0.00000 0.00111 0.00111 -1.05055 D10 3.10937 0.00003 -0.00002 -0.00065 -0.00068 3.10870 D11 -1.08388 0.00011 -0.00002 0.00045 0.00043 -1.08344 D12 1.00605 0.00019 -0.00002 0.00156 0.00154 1.00760 D13 -1.00605 -0.00019 0.00002 -0.00156 -0.00154 -1.00760 D14 1.08388 -0.00011 0.00002 -0.00045 -0.00043 1.08344 D15 -3.10937 -0.00003 0.00002 0.00065 0.00068 -3.10870 D16 1.05166 -0.00008 0.00000 -0.00111 -0.00111 1.05055 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05166 0.00008 0.00000 0.00111 0.00111 -1.05055 D19 -3.10937 -0.00003 0.00002 0.00065 0.00068 -3.10870 D20 -1.00605 -0.00019 0.00002 -0.00156 -0.00154 -1.00760 D21 1.08388 -0.00011 0.00002 -0.00045 -0.00043 1.08344 D22 1.00605 0.00019 -0.00002 0.00156 0.00154 1.00760 D23 3.10937 0.00003 -0.00002 -0.00065 -0.00068 3.10870 D24 -1.08388 0.00011 -0.00002 0.00045 0.00043 -1.08344 D25 -1.05166 0.00008 0.00000 0.00111 0.00111 -1.05055 D26 1.05166 -0.00008 0.00000 -0.00111 -0.00111 1.05055 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004186 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.013073 0.001800 NO RMS Displacement 0.004985 0.001200 NO Predicted change in Energy=-1.378042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005452 0.009443 -0.007390 2 6 0 0.016711 -0.028945 1.528183 3 6 0 1.457076 0.009443 2.060937 4 1 0 1.477450 0.015819 3.157542 5 1 0 2.021849 -0.869581 1.722324 6 1 0 1.989158 0.902124 1.710212 7 6 0 -0.736716 -1.257144 2.060937 8 1 0 -0.752424 -1.271600 3.157542 9 1 0 -1.775841 -1.271600 1.710212 10 1 0 -0.257845 -2.185764 1.722324 11 1 0 -0.502194 0.869825 1.895104 12 1 0 0.502575 0.902124 -0.392134 13 1 0 0.502053 -0.869581 -0.426993 14 1 0 -1.032550 0.015819 -0.392134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536213 0.000000 3 C 2.533173 1.536213 0.000000 4 H 3.495116 2.188737 1.096813 0.000000 5 H 2.806162 2.182874 1.098322 1.772048 0.000000 6 H 2.779479 2.188737 1.096813 1.772610 1.772048 7 C 2.533173 1.536213 2.533173 2.779479 2.806162 8 H 3.495116 2.188737 2.779479 2.574837 3.149296 9 H 2.779479 2.188737 3.495116 3.786306 3.818929 10 H 2.806162 2.182874 2.806162 3.149296 2.632365 11 H 2.146275 1.100763 2.146275 2.498412 3.070208 12 H 1.096813 2.188737 2.779479 3.786306 3.149296 13 H 1.098322 2.182874 2.806162 3.818929 2.632365 14 H 1.096813 2.188737 3.495116 4.347447 3.818929 6 7 8 9 10 6 H 0.000000 7 C 3.495116 0.000000 8 H 3.786306 1.096813 0.000000 9 H 4.347447 1.096813 1.772610 0.000000 10 H 3.818929 1.098322 1.772048 1.772048 0.000000 11 H 2.498412 2.146275 2.498412 2.498412 3.070208 12 H 2.574837 3.495116 4.347447 3.786306 3.818929 13 H 3.149296 2.806162 3.818929 3.149296 2.632365 14 H 3.786306 2.779479 3.786306 2.574837 3.149296 11 12 13 14 11 H 0.000000 12 H 2.498412 0.000000 13 H 3.070208 1.772048 0.000000 14 H 2.498412 1.772610 1.772048 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.462528 -0.096105 2 6 0 0.000000 0.000000 0.373962 3 6 0 1.266586 -0.731264 -0.096105 4 1 0 1.287419 -1.766708 0.265032 5 1 0 1.316182 -0.759898 -1.192933 6 1 0 2.173724 -0.231583 0.265032 7 6 0 -1.266586 -0.731264 -0.096105 8 1 0 -1.287419 -1.766708 0.265032 9 1 0 -2.173724 -0.231583 0.265032 10 1 0 -1.316182 -0.759898 -1.192933 11 1 0 0.000000 0.000000 1.474725 12 1 0 0.886305 1.998291 0.265032 13 1 0 0.000000 1.519796 -1.192933 14 1 0 -0.886305 1.998291 0.265032 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7313723 7.7313723 4.4769873 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0263715609 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 5.39D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/200931/Gau-11359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=7933083. 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) = -158.458809680 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0106 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 -0.000028173 0.000048797 0.000378758 2 6 0.000187599 -0.000324930 -0.000132652 3 6 -0.000366488 0.000048797 -0.000099691 4 1 0.000000727 -0.000052848 -0.000103506 5 1 -0.000042934 0.000151398 0.000077532 6 1 -0.000032931 -0.000111146 -0.000008306 7 6 0.000140984 0.000341786 -0.000099691 8 1 0.000045405 -0.000027054 -0.000103506 9 1 0.000112721 -0.000027054 -0.000008306 10 1 -0.000109647 0.000112880 0.000077532 11 1 0.000085464 -0.000148029 -0.000060432 12 1 -0.000003146 -0.000111146 0.000033817 13 1 -0.000087409 0.000151398 0.000014634 14 1 0.000097829 -0.000052848 0.000033817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378758 RMS 0.000138401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459627 RMS 0.000115610 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-04 DEPred=-1.38D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 8.4853D-01 1.0818D-01 Trust test= 1.07D+00 RLast= 3.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.03818 0.04730 Eigenvalues --- 0.04730 0.05367 0.05367 0.05429 0.05440 Eigenvalues --- 0.05440 0.05440 0.13394 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16778 0.16808 0.16808 0.28519 0.28519 Eigenvalues --- 0.29182 0.34759 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.35132 RFO step: Lambda=-2.33942252D-06 EMin= 2.36824119D-03 Quartic linear search produced a step of 0.07176. Iteration 1 RMS(Cart)= 0.00074496 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90302 -0.00046 -0.00101 -0.00079 -0.00180 2.90122 R2 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R3 2.07553 -0.00017 0.00029 -0.00072 -0.00043 2.07510 R4 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R5 2.90302 -0.00046 -0.00101 -0.00079 -0.00180 2.90122 R6 2.90302 -0.00046 -0.00101 -0.00079 -0.00180 2.90122 R7 2.08014 -0.00018 0.00036 -0.00081 -0.00045 2.07969 R8 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R9 2.07553 -0.00017 0.00029 -0.00072 -0.00043 2.07510 R10 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R11 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R12 2.07268 -0.00010 0.00009 -0.00035 -0.00026 2.07242 R13 2.07553 -0.00017 0.00029 -0.00072 -0.00043 2.07510 A1 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A2 1.93394 0.00006 0.00081 -0.00038 0.00043 1.93437 A3 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A4 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 A5 1.88175 0.00003 -0.00019 0.00048 0.00030 1.88204 A6 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 A7 1.93859 0.00002 -0.00002 0.00064 0.00062 1.93921 A8 1.93859 0.00002 -0.00002 0.00064 0.00062 1.93921 A9 1.88177 -0.00002 0.00002 -0.00069 -0.00066 1.88111 A10 1.93859 0.00002 -0.00002 0.00064 0.00062 1.93921 A11 1.88177 -0.00002 0.00002 -0.00069 -0.00066 1.88111 A12 1.88177 -0.00002 0.00002 -0.00069 -0.00066 1.88111 A13 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A14 1.93394 0.00006 0.00081 -0.00038 0.00043 1.93437 A15 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A16 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 A17 1.88175 0.00003 -0.00019 0.00048 0.00030 1.88204 A18 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 A19 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A20 1.94367 0.00000 0.00006 0.00012 0.00018 1.94385 A21 1.93394 0.00006 0.00081 -0.00038 0.00043 1.93437 A22 1.88175 0.00003 -0.00019 0.00048 0.00030 1.88204 A23 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 A24 1.87899 -0.00004 -0.00040 -0.00017 -0.00057 1.87842 D1 -1.00760 0.00004 -0.00011 0.00127 0.00116 -1.00643 D2 3.10870 -0.00001 -0.00005 -0.00049 -0.00054 3.10816 D3 1.05055 0.00001 -0.00008 0.00039 0.00031 1.05086 D4 1.08344 0.00002 -0.00003 0.00088 0.00085 1.08430 D5 -1.08344 -0.00002 0.00003 -0.00088 -0.00085 -1.08430 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.10870 0.00001 0.00005 0.00049 0.00054 -3.10816 D8 1.00760 -0.00004 0.00011 -0.00127 -0.00116 1.00643 D9 -1.05055 -0.00001 0.00008 -0.00039 -0.00031 -1.05086 D10 3.10870 -0.00001 -0.00005 -0.00049 -0.00054 3.10816 D11 -1.08344 -0.00002 0.00003 -0.00088 -0.00085 -1.08430 D12 1.00760 -0.00004 0.00011 -0.00127 -0.00116 1.00643 D13 -1.00760 0.00004 -0.00011 0.00127 0.00116 -1.00643 D14 1.08344 0.00002 -0.00003 0.00088 0.00085 1.08430 D15 -3.10870 0.00001 0.00005 0.00049 0.00054 -3.10816 D16 1.05055 0.00001 -0.00008 0.00039 0.00031 1.05086 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05055 -0.00001 0.00008 -0.00039 -0.00031 -1.05086 D19 -3.10870 0.00001 0.00005 0.00049 0.00054 -3.10816 D20 -1.00760 0.00004 -0.00011 0.00127 0.00116 -1.00643 D21 1.08344 0.00002 -0.00003 0.00088 0.00085 1.08430 D22 1.00760 -0.00004 0.00011 -0.00127 -0.00116 1.00643 D23 3.10870 -0.00001 -0.00005 -0.00049 -0.00054 3.10816 D24 -1.08344 -0.00002 0.00003 -0.00088 -0.00085 -1.08430 D25 -1.05055 -0.00001 0.00008 -0.00039 -0.00031 -1.05086 D26 1.05055 0.00001 -0.00008 0.00039 0.00031 1.05086 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-1.846642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005424 0.009395 -0.006775 2 6 0 0.017232 -0.029847 1.527815 3 6 0 1.456505 0.009395 2.060706 4 1 0 1.476715 0.015677 3.157177 5 1 0 2.022129 -0.869049 1.722749 6 1 0 1.988415 0.901967 1.709871 7 6 0 -0.736389 -1.256673 2.060706 8 1 0 -0.751934 -1.271034 3.157177 9 1 0 -1.775334 -1.271034 1.709871 10 1 0 -0.258446 -2.185739 1.722749 11 1 0 -0.501560 0.868728 1.894657 12 1 0 0.502649 0.901967 -0.391320 13 1 0 0.501746 -0.869049 -0.427398 14 1 0 -1.032451 0.015677 -0.391320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535259 0.000000 3 C 2.532136 1.535259 0.000000 4 H 3.493905 2.187918 1.096676 0.000000 5 H 2.806045 2.182171 1.098093 1.771384 0.000000 6 H 2.778301 2.187918 1.096676 1.772581 1.771384 7 C 2.532136 1.535259 2.532136 2.778301 2.806045 8 H 3.493905 2.187918 2.778301 2.573423 3.148746 9 H 2.778301 2.187918 3.493905 3.784990 3.818702 10 H 2.806045 2.182171 2.806045 3.148746 2.633381 11 H 2.144771 1.100524 2.144771 2.497044 3.068945 12 H 1.096676 2.187918 2.778301 3.784990 3.148746 13 H 1.098093 2.182171 2.806045 3.818702 2.633381 14 H 1.096676 2.187918 3.493905 4.346004 3.818702 6 7 8 9 10 6 H 0.000000 7 C 3.493905 0.000000 8 H 3.784990 1.096676 0.000000 9 H 4.346004 1.096676 1.772581 0.000000 10 H 3.818702 1.098093 1.771384 1.771384 0.000000 11 H 2.497044 2.144771 2.497044 2.497044 3.068945 12 H 2.573423 3.493905 4.346004 3.784990 3.818702 13 H 3.148746 2.806045 3.818702 3.148746 2.633381 14 H 3.784990 2.778301 3.784990 2.573423 3.148746 11 12 13 14 11 H 0.000000 12 H 2.497044 0.000000 13 H 3.068945 1.771384 0.000000 14 H 2.497044 1.772581 1.771384 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.461929 -0.095857 2 6 0 0.000000 0.000000 0.372952 3 6 0 1.266068 -0.730965 -0.095857 4 1 0 1.286711 -1.766283 0.265236 5 1 0 1.316690 -0.760192 -1.192393 6 1 0 2.173002 -0.231183 0.265236 7 6 0 -1.266068 -0.730965 -0.095857 8 1 0 -1.286711 -1.766283 0.265236 9 1 0 -2.173002 -0.231183 0.265236 10 1 0 -1.316690 -0.760192 -1.192393 11 1 0 0.000000 0.000000 1.473476 12 1 0 0.886291 1.997466 0.265236 13 1 0 0.000000 1.520383 -1.192393 14 1 0 -0.886291 1.997466 0.265236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7380664 7.7380664 4.4800723 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0785361536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 5.38D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/200931/Gau-11359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=7933083. 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) = -158.458811404 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0105 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 0.000000249 -0.000000431 -0.000028281 2 6 -0.000034204 0.000059243 0.000024186 3 6 0.000026747 -0.000000431 0.000009192 4 1 -0.000002146 -0.000003462 -0.000008411 5 1 0.000021476 -0.000005815 0.000004032 6 1 -0.000004754 -0.000007979 -0.000001035 7 6 -0.000013000 -0.000023379 0.000009192 8 1 0.000004072 0.000000128 -0.000008411 9 1 0.000009287 0.000000128 -0.000001035 10 1 -0.000005702 -0.000021506 0.000004032 11 1 -0.000011987 0.000020762 0.000008476 12 1 -0.000000609 -0.000007979 0.000004827 13 1 0.000003357 -0.000005815 -0.000021592 14 1 0.000007215 -0.000003462 0.000004827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059243 RMS 0.000015713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039598 RMS 0.000012210 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-06 DEPred=-1.85D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-03 DXNew= 8.4853D-01 1.6738D-02 Trust test= 9.34D-01 RLast= 5.58D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.03892 0.04733 Eigenvalues --- 0.04733 0.05364 0.05364 0.05438 0.05438 Eigenvalues --- 0.05438 0.05456 0.12952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16798 0.16826 0.16826 0.28519 0.28519 Eigenvalues --- 0.30913 0.34543 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34855 Eigenvalues --- 0.35497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92819155D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94107 0.05893 Iteration 1 RMS(Cart)= 0.00007721 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.74D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90122 0.00004 0.00011 0.00002 0.00013 2.90135 R2 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R3 2.07510 0.00001 0.00003 0.00001 0.00003 2.07513 R4 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R5 2.90122 0.00004 0.00011 0.00002 0.00013 2.90135 R6 2.90122 0.00004 0.00011 0.00002 0.00013 2.90135 R7 2.07969 0.00003 0.00003 0.00004 0.00006 2.07975 R8 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R9 2.07510 0.00001 0.00003 0.00001 0.00003 2.07513 R10 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R11 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R12 2.07242 -0.00001 0.00002 -0.00004 -0.00002 2.07239 R13 2.07510 0.00001 0.00003 0.00001 0.00003 2.07513 A1 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A2 1.93437 0.00003 -0.00003 0.00019 0.00016 1.93453 A3 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A4 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 A5 1.88204 0.00000 -0.00002 0.00003 0.00001 1.88205 A6 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 A7 1.93921 0.00000 -0.00004 -0.00002 -0.00005 1.93915 A8 1.93921 0.00000 -0.00004 -0.00002 -0.00005 1.93915 A9 1.88111 0.00000 0.00004 0.00002 0.00006 1.88117 A10 1.93921 0.00000 -0.00004 -0.00002 -0.00005 1.93915 A11 1.88111 0.00000 0.00004 0.00002 0.00006 1.88117 A12 1.88111 0.00000 0.00004 0.00002 0.00006 1.88117 A13 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A14 1.93437 0.00003 -0.00003 0.00019 0.00016 1.93453 A15 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A16 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 A17 1.88204 0.00000 -0.00002 0.00003 0.00001 1.88205 A18 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 A19 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A20 1.94385 -0.00001 -0.00001 -0.00003 -0.00004 1.94381 A21 1.93437 0.00003 -0.00003 0.00019 0.00016 1.93453 A22 1.88204 0.00000 -0.00002 0.00003 0.00001 1.88205 A23 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 A24 1.87842 -0.00001 0.00003 -0.00008 -0.00004 1.87838 D1 -1.00643 0.00000 -0.00007 -0.00003 -0.00010 -1.00653 D2 3.10816 0.00000 0.00003 0.00002 0.00005 3.10821 D3 1.05086 0.00000 -0.00002 -0.00001 -0.00002 1.05084 D4 1.08430 0.00000 -0.00005 -0.00002 -0.00007 1.08422 D5 -1.08430 0.00000 0.00005 0.00002 0.00007 -1.08422 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.10816 0.00000 -0.00003 -0.00002 -0.00005 -3.10821 D8 1.00643 0.00000 0.00007 0.00003 0.00010 1.00653 D9 -1.05086 0.00000 0.00002 0.00001 0.00002 -1.05084 D10 3.10816 0.00000 0.00003 0.00002 0.00005 3.10821 D11 -1.08430 0.00000 0.00005 0.00002 0.00007 -1.08422 D12 1.00643 0.00000 0.00007 0.00003 0.00010 1.00653 D13 -1.00643 0.00000 -0.00007 -0.00003 -0.00010 -1.00653 D14 1.08430 0.00000 -0.00005 -0.00002 -0.00007 1.08422 D15 -3.10816 0.00000 -0.00003 -0.00002 -0.00005 -3.10821 D16 1.05086 0.00000 -0.00002 -0.00001 -0.00002 1.05084 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05086 0.00000 0.00002 0.00001 0.00002 -1.05084 D19 -3.10816 0.00000 -0.00003 -0.00002 -0.00005 -3.10821 D20 -1.00643 0.00000 -0.00007 -0.00003 -0.00010 -1.00653 D21 1.08430 0.00000 -0.00005 -0.00002 -0.00007 1.08422 D22 1.00643 0.00000 0.00007 0.00003 0.00010 1.00653 D23 3.10816 0.00000 0.00003 0.00002 0.00005 3.10821 D24 -1.08430 0.00000 0.00005 0.00002 0.00007 -1.08422 D25 -1.05086 0.00000 0.00002 0.00001 0.00002 -1.05084 D26 1.05086 0.00000 -0.00002 -0.00001 -0.00002 1.05084 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.102675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0967 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0967 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0967 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3743 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8313 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3743 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6258 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8332 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1083 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.1083 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.7799 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1083 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.7799 -DE/DX = 0.0 ! ! A12 A(7,2,11) 107.7799 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3743 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8313 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.3743 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6258 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.8332 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.6258 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.3743 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.3743 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.8313 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.8332 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6258 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6258 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -57.6644 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 178.0844 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 60.21 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 62.1256 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) -62.1256 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -178.0844 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 57.6644 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -60.21 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.0844 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.1256 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 57.6644 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -57.6644 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 62.1256 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -178.0844 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 60.21 -DE/DX = 0.0 ! ! D17 D(11,2,3,5) 180.0 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) -60.21 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -178.0844 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -57.6644 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 62.1256 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) 57.6644 -DE/DX = 0.0 ! ! D23 D(3,2,7,9) 178.0844 -DE/DX = 0.0 ! ! D24 D(3,2,7,10) -62.1256 -DE/DX = 0.0 ! ! D25 D(11,2,7,8) -60.21 -DE/DX = 0.0 ! ! D26 D(11,2,7,9) 60.21 -DE/DX = 0.0 ! ! D27 D(11,2,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005424 0.009395 -0.006775 2 6 0 0.017232 -0.029847 1.527815 3 6 0 1.456505 0.009395 2.060706 4 1 0 1.476715 0.015677 3.157177 5 1 0 2.022129 -0.869049 1.722749 6 1 0 1.988415 0.901967 1.709871 7 6 0 -0.736389 -1.256673 2.060706 8 1 0 -0.751934 -1.271034 3.157177 9 1 0 -1.775334 -1.271034 1.709871 10 1 0 -0.258446 -2.185739 1.722749 11 1 0 -0.501560 0.868728 1.894657 12 1 0 0.502649 0.901967 -0.391320 13 1 0 0.501746 -0.869049 -0.427398 14 1 0 -1.032451 0.015677 -0.391320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535259 0.000000 3 C 2.532136 1.535259 0.000000 4 H 3.493905 2.187918 1.096676 0.000000 5 H 2.806045 2.182171 1.098093 1.771384 0.000000 6 H 2.778301 2.187918 1.096676 1.772581 1.771384 7 C 2.532136 1.535259 2.532136 2.778301 2.806045 8 H 3.493905 2.187918 2.778301 2.573423 3.148746 9 H 2.778301 2.187918 3.493905 3.784990 3.818702 10 H 2.806045 2.182171 2.806045 3.148746 2.633381 11 H 2.144771 1.100524 2.144771 2.497044 3.068945 12 H 1.096676 2.187918 2.778301 3.784990 3.148746 13 H 1.098093 2.182171 2.806045 3.818702 2.633381 14 H 1.096676 2.187918 3.493905 4.346004 3.818702 6 7 8 9 10 6 H 0.000000 7 C 3.493905 0.000000 8 H 3.784990 1.096676 0.000000 9 H 4.346004 1.096676 1.772581 0.000000 10 H 3.818702 1.098093 1.771384 1.771384 0.000000 11 H 2.497044 2.144771 2.497044 2.497044 3.068945 12 H 2.573423 3.493905 4.346004 3.784990 3.818702 13 H 3.148746 2.806045 3.818702 3.148746 2.633381 14 H 3.784990 2.778301 3.784990 2.573423 3.148746 11 12 13 14 11 H 0.000000 12 H 2.497044 0.000000 13 H 3.068945 1.771384 0.000000 14 H 2.497044 1.772581 1.771384 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.461929 -0.095857 2 6 0 0.000000 0.000000 0.372952 3 6 0 1.266068 -0.730965 -0.095857 4 1 0 1.286711 -1.766283 0.265236 5 1 0 1.316690 -0.760192 -1.192393 6 1 0 2.173002 -0.231183 0.265236 7 6 0 -1.266068 -0.730965 -0.095857 8 1 0 -1.286711 -1.766283 0.265236 9 1 0 -2.173002 -0.231183 0.265236 10 1 0 -1.316690 -0.760192 -1.192393 11 1 0 0.000000 0.000000 1.473476 12 1 0 0.886291 1.997466 0.265236 13 1 0 0.000000 1.520383 -1.192393 14 1 0 -0.886291 1.997466 0.265236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7380664 7.7380664 4.4800723 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18493 -10.16854 -10.16854 -10.16852 -0.79483 Alpha occ. eigenvalues -- -0.67633 -0.67633 -0.55476 -0.45679 -0.42488 Alpha occ. eigenvalues -- -0.42488 -0.37864 -0.37864 -0.35893 -0.32240 Alpha occ. eigenvalues -- -0.32240 -0.31765 Alpha virt. eigenvalues -- 0.08601 0.13719 0.15436 0.15436 0.15857 Alpha virt. eigenvalues -- 0.15857 0.17605 0.19678 0.19678 0.22653 Alpha virt. eigenvalues -- 0.22762 0.26000 0.26000 0.51332 0.51332 Alpha virt. eigenvalues -- 0.52243 0.53923 0.53923 0.64103 0.71806 Alpha virt. eigenvalues -- 0.72224 0.72224 0.73935 0.73935 0.86936 Alpha virt. eigenvalues -- 0.87763 0.89688 0.89688 0.89924 0.91747 Alpha virt. eigenvalues -- 0.94043 0.94043 0.96702 0.98780 0.98780 Alpha virt. eigenvalues -- 1.01572 1.42753 1.42753 1.44744 1.44744 Alpha virt. eigenvalues -- 1.64946 1.73171 1.79343 1.79343 1.95129 Alpha virt. eigenvalues -- 1.95129 2.00963 2.08397 2.08397 2.13598 Alpha virt. eigenvalues -- 2.24084 2.24658 2.24658 2.27061 2.48401 Alpha virt. eigenvalues -- 2.50888 2.50888 2.70229 2.70229 4.14859 Alpha virt. eigenvalues -- 4.29042 4.29042 4.55719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098596 0.388150 -0.054224 0.005219 -0.005667 -0.003703 2 C 0.388150 4.795446 0.388150 -0.029780 -0.034629 -0.029780 3 C -0.054224 0.388150 5.098596 0.370454 0.371977 0.370454 4 H 0.005219 -0.029780 0.370454 0.581428 -0.031825 -0.030519 5 H -0.005667 -0.034629 0.371977 -0.031825 0.584900 -0.031825 6 H -0.003703 -0.029780 0.370454 -0.030519 -0.031825 0.581428 7 C -0.054224 0.388150 -0.054224 -0.003703 -0.005667 0.005219 8 H 0.005219 -0.029780 -0.003703 0.004015 -0.000241 -0.000045 9 H -0.003703 -0.029780 0.005219 -0.000045 -0.000043 -0.000187 10 H -0.005667 -0.034629 -0.005667 -0.000241 0.005033 -0.000043 11 H -0.047543 0.383665 -0.047543 -0.003428 0.005920 -0.003428 12 H 0.370454 -0.029780 -0.003703 -0.000045 -0.000241 0.004015 13 H 0.371977 -0.034629 -0.005667 -0.000043 0.005033 -0.000241 14 H 0.370454 -0.029780 0.005219 -0.000187 -0.000043 -0.000045 7 8 9 10 11 12 1 C -0.054224 0.005219 -0.003703 -0.005667 -0.047543 0.370454 2 C 0.388150 -0.029780 -0.029780 -0.034629 0.383665 -0.029780 3 C -0.054224 -0.003703 0.005219 -0.005667 -0.047543 -0.003703 4 H -0.003703 0.004015 -0.000045 -0.000241 -0.003428 -0.000045 5 H -0.005667 -0.000241 -0.000043 0.005033 0.005920 -0.000241 6 H 0.005219 -0.000045 -0.000187 -0.000043 -0.003428 0.004015 7 C 5.098596 0.370454 0.370454 0.371977 -0.047543 0.005219 8 H 0.370454 0.581428 -0.030519 -0.031825 -0.003428 -0.000187 9 H 0.370454 -0.030519 0.581428 -0.031825 -0.003428 -0.000045 10 H 0.371977 -0.031825 -0.031825 0.584900 0.005920 -0.000043 11 H -0.047543 -0.003428 -0.003428 0.005920 0.638896 -0.003428 12 H 0.005219 -0.000187 -0.000045 -0.000043 -0.003428 0.581428 13 H -0.005667 -0.000043 -0.000241 0.005033 0.005920 -0.031825 14 H -0.003703 -0.000045 0.004015 -0.000241 -0.003428 -0.030519 13 14 1 C 0.371977 0.370454 2 C -0.034629 -0.029780 3 C -0.005667 0.005219 4 H -0.000043 -0.000187 5 H 0.005033 -0.000043 6 H -0.000241 -0.000045 7 C -0.005667 -0.003703 8 H -0.000043 -0.000045 9 H -0.000241 0.004015 10 H 0.005033 -0.000241 11 H 0.005920 -0.003428 12 H -0.031825 -0.030519 13 H 0.584900 -0.031825 14 H -0.031825 0.581428 Mulliken charges: 1 1 C -0.435341 2 C -0.060994 3 C -0.435341 4 H 0.138700 5 H 0.137315 6 H 0.138700 7 C -0.435341 8 H 0.138700 9 H 0.138700 10 H 0.137315 11 H 0.122875 12 H 0.138700 13 H 0.137315 14 H 0.138700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020627 2 C 0.061881 3 C -0.020627 7 C -0.020627 Electronic spatial extent (au): = 355.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4623 YY= -28.4623 ZZ= -27.9674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1650 YY= -0.1650 ZZ= 0.3299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6554 ZZZ= -0.8526 XYY= 0.0000 XXY= 1.6554 XXZ= 1.0942 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.6960 YYYY= -212.6960 ZZZZ= -63.2436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7418 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.8987 XXZZ= -46.8830 YYZZ= -46.8830 XXYZ= 0.7418 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.340785361536D+02 E-N=-6.335187901579D+02 KE= 1.568060298695D+02 Symmetry A' KE= 1.137244055318D+02 Symmetry A" KE= 4.308162433770D+01 B after Tr= -0.001656 0.002869 0.001171 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53525857 B2=1.53525857 B3=1.09667611 B4=1.09809342 B5=1.09667611 B6=1.53525857 B7=1.09667611 B8=1.09667611 B9=1.09809342 B10=1.10052434 B11=1.09667611 B12=1.09809342 B13=1.09667611 A1=111.10827371 A2=111.3743327 A3=110.83133281 A4=111.3743327 A5=111.10827371 A6=111.3743327 A7=111.3743327 A8=110.83133281 A9=107.77991428 A10=111.3743327 A11=110.83133281 A12=111.3743327 D1=178.0844473 D2=-62.1255631 D3=57.66442651 D4=-124.25112619 D5=-178.0844473 D6=-57.66442651 D7=62.1255631 D8=117.8744369 D9=-57.66442651 D10=62.1255631 D11=-178.0844473 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H10\SBLOCK\22-Jan-2018\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\2-methylpropane\\0,1\C,- 0.0054243057,0.0093951707,-0.0067745604\C,0.0172319488,-0.0298466123,1 .527815172\C,1.456504939,0.0093951711,2.0607056038\H,1.4767151862,0.01 56768407,3.1571774765\H,2.0221287455,-0.8690489635,1.7227488446\H,1.98 84152476,0.9019673448,1.7098711426\C,-0.7363889278,-1.2566726925,2.060 7056047\H,-0.7519341363,-1.2710344449,3.1571774773\H,-1.7753342595,-1. 2710344452,1.709871144\H,-0.2584458954,-2.1857393457,1.7227488454\H,-0 .5015601988,0.8687277467,1.8946566176\H,0.5026490324,0.9019673444,-0.3 913195887\H,0.5017456514,-0.8690489639,-0.4273975463\H,-1.0324511522,0 .0156768401,-0.3913195881\\Version=EM64L-G09RevD.01\State=1-A1\HF=-158 .4588114\RMSD=9.603e-09\RMSF=1.571e-05\Dipole=-0.015825,0.0274096,0.01 11899\Quadrupole=-0.0408837,0.122651,-0.0817674,-0.1416252,-0.0578183, 0.1001441\PG=C03V [C3(C1H1),3SGV(C1H1),X(H6)]\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 19.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:58:41 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-13362/200931/Gau-11359.chk" --------------- 2-methylpropane --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0054243057,0.0093951714,-0.0067745603 C,0,0.0172319489,-0.0298466116,1.5278151721 C,0,1.456504939,0.0093951717,2.060705604 H,0,1.4767151863,0.0156768413,3.1571774766 H,0,2.0221287456,-0.8690489629,1.7227488447 H,0,1.9884152477,0.9019673454,1.7098711427 C,0,-0.7363889277,-1.2566726919,2.0607056048 H,0,-0.7519341362,-1.2710344443,3.1571774775 H,0,-1.7753342594,-1.2710344445,1.7098711441 H,0,-0.2584458953,-2.185739345,1.7227488456 H,0,-0.5015601988,0.8687277474,1.8946566177 H,0,0.5026490325,0.9019673451,-0.3913195885 H,0,0.5017456515,-0.8690489632,-0.4273975462 H,0,-1.0324511521,0.0156768408,-0.391319588 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0967 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5353 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5353 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.1005 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0967 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0967 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0967 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0967 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0981 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.3743 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.8313 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.3743 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.6258 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.8332 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.6258 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1083 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.1083 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 107.7799 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 111.1083 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 107.7799 calculate D2E/DX2 analytically ! ! A12 A(7,2,11) 107.7799 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3743 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.8313 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.3743 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.6258 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.8332 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.6258 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 111.3743 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 111.3743 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 110.8313 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.8332 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 107.6258 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.6258 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -57.6644 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) 178.0844 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 60.21 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 62.1256 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) -62.1256 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -178.0844 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,7) 57.6644 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -60.21 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 178.0844 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -62.1256 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 57.6644 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -57.6644 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 62.1256 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -178.0844 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 60.21 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,6) -60.21 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -178.0844 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) -57.6644 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,10) 62.1256 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) 57.6644 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,9) 178.0844 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,10) -62.1256 calculate D2E/DX2 analytically ! ! D25 D(11,2,7,8) -60.21 calculate D2E/DX2 analytically ! ! D26 D(11,2,7,9) 60.21 calculate D2E/DX2 analytically ! ! D27 D(11,2,7,10) -180.0 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 -0.005424 0.009395 -0.006775 2 6 0 0.017232 -0.029847 1.527815 3 6 0 1.456505 0.009395 2.060706 4 1 0 1.476715 0.015677 3.157177 5 1 0 2.022129 -0.869049 1.722749 6 1 0 1.988415 0.901967 1.709871 7 6 0 -0.736389 -1.256673 2.060706 8 1 0 -0.751934 -1.271034 3.157177 9 1 0 -1.775334 -1.271034 1.709871 10 1 0 -0.258446 -2.185739 1.722749 11 1 0 -0.501560 0.868728 1.894657 12 1 0 0.502649 0.901967 -0.391320 13 1 0 0.501746 -0.869049 -0.427398 14 1 0 -1.032451 0.015677 -0.391320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535259 0.000000 3 C 2.532136 1.535259 0.000000 4 H 3.493905 2.187918 1.096676 0.000000 5 H 2.806045 2.182171 1.098093 1.771384 0.000000 6 H 2.778301 2.187918 1.096676 1.772581 1.771384 7 C 2.532136 1.535259 2.532136 2.778301 2.806045 8 H 3.493905 2.187918 2.778301 2.573423 3.148746 9 H 2.778301 2.187918 3.493905 3.784990 3.818702 10 H 2.806045 2.182171 2.806045 3.148746 2.633381 11 H 2.144771 1.100524 2.144771 2.497044 3.068945 12 H 1.096676 2.187918 2.778301 3.784990 3.148746 13 H 1.098093 2.182171 2.806045 3.818702 2.633381 14 H 1.096676 2.187918 3.493905 4.346004 3.818702 6 7 8 9 10 6 H 0.000000 7 C 3.493905 0.000000 8 H 3.784990 1.096676 0.000000 9 H 4.346004 1.096676 1.772581 0.000000 10 H 3.818702 1.098093 1.771384 1.771384 0.000000 11 H 2.497044 2.144771 2.497044 2.497044 3.068945 12 H 2.573423 3.493905 4.346004 3.784990 3.818702 13 H 3.148746 2.806045 3.818702 3.148746 2.633381 14 H 3.784990 2.778301 3.784990 2.573423 3.148746 11 12 13 14 11 H 0.000000 12 H 2.497044 0.000000 13 H 3.068945 1.771384 0.000000 14 H 2.497044 1.772581 1.771384 0.000000 Stoichiometry C4H10 Framework group C3V[C3(CH),3SGV(CH),X(H6)] Deg. of freedom 8 Full point group C3V NOp 6 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 0.000000 1.461929 -0.095857 2 6 0 0.000000 0.000000 0.372952 3 6 0 1.266068 -0.730965 -0.095857 4 1 0 1.286711 -1.766283 0.265236 5 1 0 1.316690 -0.760192 -1.192393 6 1 0 2.173002 -0.231183 0.265236 7 6 0 -1.266068 -0.730965 -0.095857 8 1 0 -1.286711 -1.766283 0.265236 9 1 0 -2.173002 -0.231183 0.265236 10 1 0 -1.316690 -0.760192 -1.192393 11 1 0 0.000000 0.000000 1.473476 12 1 0 0.886291 1.997466 0.265236 13 1 0 0.000000 1.520383 -1.192393 14 1 0 -0.886291 1.997466 0.265236 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7380664 7.7380664 4.4800723 Standard basis: 6-31G(d) (6D, 7F) There are 49 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0785361536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 5 SFac= 4.00D+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= 80 RedAO= T EigKep= 5.38D-03 NBF= 49 31 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 49 31 Initial guess from the checkpoint file: "/scratch/webmo-13362/200931/Gau-11359.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=7933083. 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) = -158.458811404 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 symmetry-blocked form, NReq=7898443. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 5.95D-15 5.56D-09 XBig12= 2.52D+01 2.90D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.95D-15 5.56D-09 XBig12= 1.14D+00 2.79D-01. 18 vectors produced by pass 2 Test12= 5.95D-15 5.56D-09 XBig12= 9.22D-03 1.75D-02. 18 vectors produced by pass 3 Test12= 5.95D-15 5.56D-09 XBig12= 1.22D-04 2.48D-03. 18 vectors produced by pass 4 Test12= 5.95D-15 5.56D-09 XBig12= 3.36D-07 1.05D-04. 15 vectors produced by pass 5 Test12= 5.95D-15 5.56D-09 XBig12= 3.49D-10 3.36D-06. 3 vectors produced by pass 6 Test12= 5.95D-15 5.56D-09 XBig12= 2.70D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 108 with 18 vectors. Isotropic polarizability for W= 0.000000 43.86 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18493 -10.16854 -10.16854 -10.16852 -0.79483 Alpha occ. eigenvalues -- -0.67633 -0.67633 -0.55476 -0.45679 -0.42488 Alpha occ. eigenvalues -- -0.42488 -0.37864 -0.37864 -0.35893 -0.32240 Alpha occ. eigenvalues -- -0.32240 -0.31765 Alpha virt. eigenvalues -- 0.08601 0.13719 0.15436 0.15436 0.15857 Alpha virt. eigenvalues -- 0.15857 0.17605 0.19678 0.19678 0.22653 Alpha virt. eigenvalues -- 0.22762 0.26000 0.26000 0.51332 0.51332 Alpha virt. eigenvalues -- 0.52243 0.53923 0.53923 0.64103 0.71806 Alpha virt. eigenvalues -- 0.72224 0.72224 0.73935 0.73935 0.86936 Alpha virt. eigenvalues -- 0.87763 0.89688 0.89688 0.89924 0.91747 Alpha virt. eigenvalues -- 0.94043 0.94043 0.96702 0.98780 0.98780 Alpha virt. eigenvalues -- 1.01572 1.42753 1.42753 1.44744 1.44744 Alpha virt. eigenvalues -- 1.64946 1.73171 1.79343 1.79343 1.95129 Alpha virt. eigenvalues -- 1.95129 2.00963 2.08397 2.08397 2.13598 Alpha virt. eigenvalues -- 2.24084 2.24658 2.24658 2.27061 2.48401 Alpha virt. eigenvalues -- 2.50888 2.50888 2.70229 2.70229 4.14859 Alpha virt. eigenvalues -- 4.29042 4.29042 4.55719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098596 0.388150 -0.054224 0.005219 -0.005667 -0.003703 2 C 0.388150 4.795446 0.388150 -0.029780 -0.034629 -0.029780 3 C -0.054224 0.388150 5.098596 0.370454 0.371977 0.370454 4 H 0.005219 -0.029780 0.370454 0.581428 -0.031825 -0.030519 5 H -0.005667 -0.034629 0.371977 -0.031825 0.584900 -0.031825 6 H -0.003703 -0.029780 0.370454 -0.030519 -0.031825 0.581428 7 C -0.054224 0.388150 -0.054224 -0.003703 -0.005667 0.005219 8 H 0.005219 -0.029780 -0.003703 0.004015 -0.000241 -0.000045 9 H -0.003703 -0.029780 0.005219 -0.000045 -0.000043 -0.000187 10 H -0.005667 -0.034629 -0.005667 -0.000241 0.005033 -0.000043 11 H -0.047543 0.383665 -0.047543 -0.003428 0.005920 -0.003428 12 H 0.370454 -0.029780 -0.003703 -0.000045 -0.000241 0.004015 13 H 0.371977 -0.034629 -0.005667 -0.000043 0.005033 -0.000241 14 H 0.370454 -0.029780 0.005219 -0.000187 -0.000043 -0.000045 7 8 9 10 11 12 1 C -0.054224 0.005219 -0.003703 -0.005667 -0.047543 0.370454 2 C 0.388150 -0.029780 -0.029780 -0.034629 0.383665 -0.029780 3 C -0.054224 -0.003703 0.005219 -0.005667 -0.047543 -0.003703 4 H -0.003703 0.004015 -0.000045 -0.000241 -0.003428 -0.000045 5 H -0.005667 -0.000241 -0.000043 0.005033 0.005920 -0.000241 6 H 0.005219 -0.000045 -0.000187 -0.000043 -0.003428 0.004015 7 C 5.098596 0.370454 0.370454 0.371977 -0.047543 0.005219 8 H 0.370454 0.581428 -0.030519 -0.031825 -0.003428 -0.000187 9 H 0.370454 -0.030519 0.581428 -0.031825 -0.003428 -0.000045 10 H 0.371977 -0.031825 -0.031825 0.584900 0.005920 -0.000043 11 H -0.047543 -0.003428 -0.003428 0.005920 0.638896 -0.003428 12 H 0.005219 -0.000187 -0.000045 -0.000043 -0.003428 0.581428 13 H -0.005667 -0.000043 -0.000241 0.005033 0.005920 -0.031825 14 H -0.003703 -0.000045 0.004015 -0.000241 -0.003428 -0.030519 13 14 1 C 0.371977 0.370454 2 C -0.034629 -0.029780 3 C -0.005667 0.005219 4 H -0.000043 -0.000187 5 H 0.005033 -0.000043 6 H -0.000241 -0.000045 7 C -0.005667 -0.003703 8 H -0.000043 -0.000045 9 H -0.000241 0.004015 10 H 0.005033 -0.000241 11 H 0.005920 -0.003428 12 H -0.031825 -0.030519 13 H 0.584900 -0.031825 14 H -0.031825 0.581428 Mulliken charges: 1 1 C -0.435341 2 C -0.060994 3 C -0.435341 4 H 0.138700 5 H 0.137315 6 H 0.138700 7 C -0.435341 8 H 0.138700 9 H 0.138700 10 H 0.137315 11 H 0.122875 12 H 0.138700 13 H 0.137315 14 H 0.138700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020627 2 C 0.061881 3 C -0.020627 7 C -0.020627 APT charges: 1 1 C 0.074483 2 C 0.161493 3 C 0.074485 4 H -0.035565 5 H -0.028822 6 H -0.035565 7 C 0.074485 8 H -0.035565 9 H -0.035565 10 H -0.028822 11 H -0.085118 12 H -0.035561 13 H -0.028818 14 H -0.035561 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025457 2 C 0.076375 3 C -0.025467 7 C -0.025467 Electronic spatial extent (au): = 355.6419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0853 Tot= 0.0853 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4623 YY= -28.4623 ZZ= -27.9674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1650 YY= -0.1650 ZZ= 0.3299 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6554 ZZZ= -0.8526 XYY= 0.0000 XXY= 1.6554 XXZ= 1.0942 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -212.6960 YYYY= -212.6960 ZZZZ= -63.2436 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7418 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.8987 XXZZ= -46.8830 YYZZ= -46.8830 XXYZ= 0.7418 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.340785361536D+02 E-N=-6.335187914353D+02 KE= 1.568060302634D+02 Symmetry A' KE= 1.137244058017D+02 Symmetry A" KE= 4.308162446172D+01 Exact polarizability: 45.413 0.000 45.414 0.000 0.000 40.766 Approx polarizability: 56.889 0.000 56.889 0.000 0.000 57.593 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.6038 -11.5150 -0.0205 -0.0036 0.0547 12.2106 Low frequencies --- 213.5589 256.6446 256.6489 Diagonal vibrational polarizability: 0.5451490 0.5452192 0.6460388 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 A2 E E Frequencies -- 213.5583 256.6383 256.6425 Red. masses -- 1.0123 1.0655 1.0655 Frc consts -- 0.0272 0.0413 0.0413 IR Inten -- 0.0000 0.0174 0.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.02 -0.05 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.01 0.02 0.01 0.01 -0.01 0.05 4 1 0.14 0.09 0.28 -0.18 -0.12 -0.35 0.05 0.03 0.18 5 1 -0.17 -0.30 0.00 0.26 0.41 0.01 0.00 -0.15 0.05 6 1 0.01 0.17 -0.28 -0.01 -0.21 0.39 0.00 0.05 -0.02 7 6 -0.01 0.01 0.00 -0.02 0.01 0.04 0.01 0.02 -0.04 8 1 0.14 -0.09 -0.28 0.13 -0.09 -0.22 0.13 -0.08 -0.33 9 1 0.01 -0.17 0.28 0.01 -0.15 0.33 0.01 -0.15 0.22 10 1 -0.17 0.30 0.00 -0.22 0.28 0.04 -0.13 0.33 -0.04 11 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 12 1 -0.15 0.08 0.28 -0.05 0.02 0.02 0.19 -0.09 -0.39 13 1 0.35 0.00 0.00 0.13 -0.08 -0.05 -0.48 -0.02 -0.01 14 1 -0.15 -0.08 -0.28 -0.05 -0.03 -0.18 0.19 0.09 0.35 4 5 6 E E A1 Frequencies -- 365.3184 365.3207 429.8941 Red. masses -- 2.0577 2.0577 1.9300 Frc consts -- 0.1618 0.1618 0.2102 IR Inten -- 0.0037 0.0037 0.2736 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 -0.01 0.18 0.03 0.00 0.00 -0.10 -0.04 2 6 -0.02 -0.12 0.00 -0.12 0.02 0.00 0.00 0.00 0.22 3 6 0.13 0.13 0.00 -0.09 0.12 -0.01 -0.09 0.05 -0.04 4 1 0.47 0.15 0.03 0.04 0.11 -0.04 0.00 -0.01 -0.21 5 1 0.15 0.14 0.00 -0.13 0.15 -0.01 -0.38 0.22 -0.06 6 1 -0.04 0.44 0.00 -0.13 0.21 -0.05 0.00 0.00 -0.21 7 6 -0.15 0.07 0.01 -0.03 -0.16 0.01 0.09 0.05 -0.04 8 1 -0.41 0.09 0.04 0.22 -0.16 0.02 0.00 -0.01 -0.21 9 1 -0.01 0.32 0.02 -0.13 -0.37 0.04 0.00 0.00 -0.21 10 1 -0.19 0.07 0.01 -0.06 -0.19 0.01 0.38 0.22 -0.06 11 1 -0.03 -0.14 0.00 -0.14 0.03 0.00 0.00 0.00 0.21 12 1 0.08 -0.18 -0.04 0.37 -0.28 -0.01 0.01 0.00 -0.21 13 1 0.04 -0.19 -0.01 0.20 0.04 0.00 0.00 -0.44 -0.06 14 1 0.07 -0.06 -0.04 0.37 0.33 0.02 -0.01 0.00 -0.21 7 8 9 A1 E E Frequencies -- 802.4888 932.5416 932.5443 Red. masses -- 2.8166 1.2275 1.2275 Frc consts -- 1.0687 0.6289 0.6289 IR Inten -- 0.5587 1.2783 1.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 -0.03 0.05 0.00 0.01 -0.01 -0.02 0.09 2 6 0.00 0.00 0.17 0.06 0.01 0.00 -0.01 0.06 0.00 3 6 0.18 -0.11 -0.03 0.00 0.03 0.07 0.03 0.02 -0.06 4 1 0.27 -0.16 -0.18 -0.06 -0.04 -0.14 -0.23 0.10 0.19 5 1 -0.04 0.02 -0.04 -0.42 0.17 0.05 0.25 -0.24 -0.04 6 1 0.28 -0.15 -0.18 0.20 -0.12 -0.22 0.05 -0.11 0.09 7 6 -0.18 -0.11 -0.03 -0.01 -0.03 -0.08 -0.03 0.03 -0.04 8 1 -0.27 -0.16 -0.18 0.01 0.07 0.19 0.24 0.09 0.15 9 1 -0.28 -0.15 -0.18 0.18 0.09 0.24 -0.09 -0.13 0.03 10 1 0.04 0.02 -0.04 -0.47 -0.22 -0.05 -0.14 -0.19 -0.02 11 1 0.00 0.00 0.16 -0.34 -0.04 0.00 0.04 -0.34 0.00 12 1 0.00 0.32 -0.18 -0.05 0.23 -0.09 0.04 0.10 -0.22 13 1 0.00 -0.04 -0.04 -0.10 -0.07 0.01 0.01 -0.55 0.06 14 1 0.00 0.32 -0.18 -0.06 -0.20 0.03 -0.03 0.16 -0.24 10 11 12 A2 E E Frequencies -- 965.8884 981.3167 981.3183 Red. masses -- 1.2005 1.7540 1.7540 Frc consts -- 0.6599 0.9952 0.9952 IR Inten -- 0.0000 0.0421 0.0420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.01 0.15 0.00 0.09 -0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.15 0.00 0.15 0.01 0.00 3 6 0.04 0.07 0.00 -0.11 -0.02 0.00 -0.09 0.11 0.00 4 1 -0.37 0.08 0.08 0.16 0.00 0.05 -0.36 0.17 0.21 5 1 -0.08 -0.14 0.00 0.11 0.04 0.01 0.07 -0.11 0.02 6 1 0.26 -0.28 -0.08 -0.34 0.26 0.18 -0.06 -0.04 0.13 7 6 0.04 -0.07 0.00 0.10 -0.03 0.00 -0.10 -0.10 0.00 8 1 -0.37 -0.08 -0.08 -0.20 -0.02 0.02 -0.34 -0.17 -0.22 9 1 0.26 0.28 0.08 0.33 0.27 0.16 -0.10 0.01 -0.15 10 1 -0.08 0.14 0.00 -0.10 0.05 0.01 0.08 0.10 -0.02 11 1 0.00 0.00 0.00 0.03 -0.43 0.00 0.43 0.03 0.00 12 1 0.11 -0.36 0.08 0.01 0.28 -0.21 -0.09 0.32 -0.06 13 1 0.16 0.00 0.00 -0.01 -0.14 -0.02 -0.11 0.01 0.00 14 1 0.11 0.36 -0.08 -0.02 0.24 -0.20 -0.08 -0.35 0.09 13 14 15 E E A1 Frequencies -- 1205.1379 1205.1383 1225.0242 Red. masses -- 1.7118 1.7118 1.9127 Frc consts -- 1.4648 1.4648 1.6912 IR Inten -- 2.3587 2.3586 0.2883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.06 0.08 -0.03 0.06 0.00 -0.01 -0.11 2 6 0.13 0.13 0.00 -0.13 0.13 0.00 0.00 0.00 0.22 3 6 -0.06 -0.09 0.02 0.02 -0.05 -0.08 -0.01 0.01 -0.11 4 1 0.34 -0.10 -0.06 0.13 -0.01 0.03 -0.04 0.11 0.21 5 1 0.03 0.22 0.02 0.28 -0.10 -0.06 0.36 -0.21 -0.07 6 1 -0.25 0.26 0.04 -0.07 0.04 0.05 -0.12 -0.02 0.21 7 6 -0.02 -0.05 -0.08 0.06 -0.09 0.02 0.01 0.01 -0.11 8 1 -0.12 -0.01 0.03 -0.34 -0.10 -0.06 0.04 0.11 0.21 9 1 0.06 0.03 0.05 0.25 0.26 0.04 0.12 -0.02 0.21 10 1 -0.28 -0.10 -0.06 -0.04 0.22 0.02 -0.36 -0.21 -0.07 11 1 0.39 0.38 0.00 -0.38 0.39 0.00 0.00 0.00 0.22 12 1 0.09 -0.27 0.01 -0.05 0.24 -0.07 -0.07 -0.09 0.21 13 1 0.15 -0.21 0.05 -0.15 -0.22 0.05 0.00 0.41 -0.07 14 1 0.05 0.24 -0.07 -0.09 -0.26 0.01 0.07 -0.09 0.21 16 17 18 E E E Frequencies -- 1376.9949 1377.0042 1428.3494 Red. masses -- 1.3953 1.3952 1.2665 Frc consts -- 1.5587 1.5587 1.5223 IR Inten -- 4.7611 4.7624 4.4008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.02 -0.06 0.01 -0.02 0.00 2 6 0.16 0.00 0.00 0.00 0.16 0.00 -0.04 0.01 0.00 3 6 -0.02 -0.01 -0.05 -0.01 -0.03 0.03 0.10 -0.05 -0.03 4 1 -0.06 0.07 0.16 0.14 -0.05 -0.05 -0.38 0.03 0.18 5 1 0.06 0.04 -0.04 0.04 0.11 0.02 -0.40 0.20 -0.04 6 1 -0.15 0.09 0.12 0.02 0.03 -0.11 -0.20 0.30 0.20 7 6 -0.02 0.01 0.05 0.01 -0.03 0.03 0.08 0.04 0.02 8 1 -0.06 -0.07 -0.16 -0.15 -0.05 -0.05 -0.33 -0.02 -0.14 9 1 -0.15 -0.10 -0.12 -0.02 0.03 -0.11 -0.17 -0.25 -0.17 10 1 0.06 -0.04 0.04 -0.04 0.11 0.03 -0.34 -0.15 0.03 11 1 -0.87 0.01 0.00 -0.01 -0.87 0.00 0.13 -0.02 0.00 12 1 0.04 -0.09 -0.04 -0.01 -0.15 0.16 -0.04 0.07 0.00 13 1 0.14 0.00 0.00 0.00 0.04 -0.05 -0.07 0.07 0.01 14 1 0.04 0.09 0.04 0.01 -0.15 0.16 0.02 0.04 -0.06 19 20 21 E A1 A2 Frequencies -- 1428.3497 1456.8865 1512.8831 Red. masses -- 1.2665 1.2302 1.0494 Frc consts -- 1.5223 1.5385 1.4152 IR Inten -- 4.4021 2.3261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.03 0.00 -0.08 0.03 -0.04 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 0.03 0.01 -0.07 0.04 0.03 0.02 0.03 0.00 4 1 0.12 -0.01 -0.10 0.27 -0.03 -0.18 0.06 -0.07 -0.26 5 1 0.12 -0.14 0.02 0.29 -0.17 0.04 -0.21 -0.36 0.00 6 1 0.09 -0.14 -0.04 0.17 -0.22 -0.18 -0.09 0.01 0.26 7 6 0.06 0.05 0.02 0.07 0.04 0.03 0.02 -0.03 0.00 8 1 -0.23 -0.02 -0.15 -0.27 -0.03 -0.18 0.06 0.07 0.26 9 1 -0.15 -0.22 -0.10 -0.17 -0.22 -0.18 -0.09 -0.01 -0.26 10 1 -0.23 -0.20 0.03 -0.29 -0.17 0.04 -0.21 0.36 0.00 11 1 0.02 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.17 -0.35 0.20 -0.11 0.25 -0.18 0.03 0.09 -0.26 13 1 -0.01 -0.47 -0.04 0.00 0.34 0.04 0.42 0.00 0.00 14 1 -0.18 -0.36 0.19 0.11 0.25 -0.18 0.03 -0.09 0.26 22 23 24 E E E Frequencies -- 1518.7109 1518.7125 1537.1202 Red. masses -- 1.0422 1.0422 1.0581 Frc consts -- 1.4163 1.4163 1.4729 IR Inten -- 0.4361 0.4370 2.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 3 6 -0.01 0.01 -0.04 0.01 0.01 0.01 -0.02 -0.03 0.00 4 1 0.36 0.12 0.29 -0.09 -0.06 -0.17 -0.12 0.10 0.34 5 1 -0.27 0.11 -0.04 0.01 -0.15 0.01 0.29 0.46 0.00 6 1 0.06 -0.37 0.34 -0.05 0.12 -0.02 0.14 -0.03 -0.37 7 6 -0.01 -0.01 0.03 -0.01 0.00 0.03 0.02 -0.02 0.01 8 1 0.29 -0.08 -0.18 0.24 -0.11 -0.29 0.13 0.05 0.18 9 1 0.03 0.28 -0.30 0.07 0.27 -0.17 -0.09 0.03 -0.30 10 1 -0.23 -0.03 0.03 -0.13 -0.19 0.03 -0.25 0.28 0.01 11 1 0.05 -0.01 0.00 0.01 0.05 0.00 0.03 0.09 0.00 12 1 0.06 -0.09 0.00 -0.30 0.24 0.34 -0.04 0.09 -0.04 13 1 -0.13 0.07 0.01 -0.03 -0.29 -0.04 0.18 -0.09 -0.01 14 1 -0.08 -0.03 -0.16 0.29 0.26 0.30 0.07 0.00 0.19 25 26 27 E A1 A1 Frequencies -- 1537.1229 1544.5677 3012.8381 Red. masses -- 1.0581 1.0447 1.0837 Frc consts -- 1.4729 1.4685 5.7956 IR Inten -- 2.7520 13.5444 18.3234 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 2 6 0.04 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 3 6 0.00 0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 4 1 -0.05 -0.05 -0.15 -0.29 -0.09 -0.22 0.00 0.04 -0.01 5 1 0.02 -0.14 0.01 0.19 -0.11 0.02 0.00 0.00 -0.11 6 1 -0.04 0.08 0.00 -0.06 0.29 -0.22 -0.03 -0.02 -0.01 7 6 0.01 -0.03 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.01 8 1 0.04 0.10 0.33 0.29 -0.09 -0.22 0.00 0.04 -0.01 9 1 -0.12 -0.08 -0.22 0.06 0.29 -0.22 0.03 -0.02 -0.01 10 1 -0.15 0.39 -0.01 -0.19 -0.11 0.02 0.00 0.00 -0.11 11 1 -0.08 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.97 12 1 -0.05 -0.13 0.37 0.22 -0.20 -0.22 -0.03 -0.02 -0.01 13 1 -0.53 -0.03 0.00 0.00 0.22 0.02 0.00 0.00 -0.11 14 1 -0.02 0.16 -0.32 -0.22 -0.20 -0.22 0.03 -0.02 -0.01 28 29 30 E E A1 Frequencies -- 3033.0441 3033.0453 3041.0606 Red. masses -- 1.0354 1.0354 1.0365 Frc consts -- 5.6120 5.6120 5.6478 IR Inten -- 34.3666 34.3814 13.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.03 -0.02 -0.02 -0.02 0.01 0.01 4 1 0.00 0.10 -0.04 0.00 0.39 -0.14 0.00 -0.29 0.11 5 1 0.00 0.00 0.14 -0.01 0.01 0.52 0.01 -0.01 -0.37 6 1 -0.10 -0.06 -0.04 -0.33 -0.20 -0.14 0.25 0.15 0.11 7 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 8 1 0.00 0.28 -0.10 0.00 -0.29 0.11 0.00 -0.29 0.11 9 1 0.25 -0.15 -0.11 -0.24 0.14 0.10 -0.25 0.15 0.11 10 1 0.01 0.01 0.38 -0.01 -0.01 -0.38 -0.01 -0.01 -0.37 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 12 1 0.34 0.19 0.14 0.10 0.06 0.04 0.25 0.15 0.11 13 1 0.00 0.02 -0.52 0.00 0.00 -0.14 0.00 0.01 -0.37 14 1 -0.34 0.19 0.14 -0.09 0.05 0.04 -0.25 0.15 0.11 31 32 33 E E A2 Frequencies -- 3095.7187 3095.7235 3104.2068 Red. masses -- 1.1015 1.1015 1.1034 Frc consts -- 6.2197 6.2197 6.2645 IR Inten -- 5.8920 5.8993 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 -0.03 -0.07 -0.05 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 -0.02 0.02 -0.07 0.01 0.00 0.02 0.03 0.05 0.00 4 1 0.00 -0.37 0.12 0.00 0.04 -0.01 0.01 -0.38 0.14 5 1 -0.02 0.01 0.58 0.01 0.00 -0.15 0.01 0.01 0.00 6 1 0.29 0.17 0.11 -0.13 -0.08 -0.05 -0.33 -0.18 -0.14 7 6 -0.01 -0.02 0.05 -0.02 0.00 0.05 0.03 -0.05 0.00 8 1 0.00 0.30 -0.10 0.00 0.22 -0.07 0.01 0.38 -0.14 9 1 0.19 -0.11 -0.07 0.26 -0.15 -0.10 -0.33 0.18 0.14 10 1 -0.02 -0.01 -0.42 -0.02 -0.01 -0.42 0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.13 -0.08 -0.05 0.29 0.17 0.11 0.33 0.20 0.14 13 1 0.00 0.01 -0.15 0.00 -0.03 0.58 -0.01 0.00 0.00 14 1 0.03 -0.02 -0.01 -0.32 0.18 0.12 0.33 -0.20 -0.14 34 35 36 A1 E E Frequencies -- 3105.6448 3108.6204 3108.6210 Red. masses -- 1.1004 1.1020 1.1020 Frc consts -- 6.2532 6.2745 6.2745 IR Inten -- 108.2768 62.3809 62.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.02 0.00 -0.01 -0.07 0.00 0.00 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 0.05 -0.04 -0.06 0.00 -0.01 -0.01 -0.01 4 1 0.00 0.25 -0.08 -0.01 0.53 -0.19 0.00 0.09 -0.03 5 1 0.02 -0.01 -0.42 -0.01 -0.01 -0.01 0.00 0.00 0.06 6 1 -0.22 -0.13 -0.08 0.45 0.24 0.19 0.16 0.08 0.06 7 6 -0.02 -0.01 0.05 0.02 -0.05 0.01 -0.03 0.05 0.01 8 1 0.00 0.25 -0.08 0.01 0.41 -0.15 -0.01 -0.35 0.13 9 1 0.22 -0.12 -0.08 -0.30 0.16 0.13 0.37 -0.20 -0.15 10 1 -0.02 -0.01 -0.42 0.00 -0.01 -0.04 -0.01 0.01 -0.04 11 1 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.22 -0.13 -0.08 0.16 0.10 0.07 0.43 0.26 0.18 13 1 0.00 0.03 -0.42 0.00 0.00 0.06 -0.02 0.00 -0.02 14 1 0.22 -0.13 -0.08 0.09 -0.05 -0.04 0.45 -0.28 -0.19 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 233.228965 233.228965 402.837522 X 0.044159 0.999025 0.000000 Y 0.999025 -0.044159 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.37137 0.37137 0.21501 Rotational constants (GHZ): 7.73807 7.73807 4.48007 Zero-point vibrational energy 347479.3 (Joules/Mol) 83.04954 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 307.26 369.24 369.25 525.61 525.61 (Kelvin) 618.52 1154.60 1341.72 1341.72 1389.70 1411.89 1411.90 1733.92 1733.92 1762.53 1981.19 1981.20 2055.07 2055.07 2096.13 2176.70 2185.08 2185.09 2211.57 2211.57 2222.29 4334.80 4363.87 4363.87 4375.40 4454.04 4454.05 4466.26 4468.32 4472.61 4472.61 Zero-point correction= 0.132348 (Hartree/Particle) Thermal correction to Energy= 0.138049 Thermal correction to Enthalpy= 0.138994 Thermal correction to Gibbs Free Energy= 0.105745 Sum of electronic and zero-point Energies= -158.326464 Sum of electronic and thermal Energies= -158.320762 Sum of electronic and thermal Enthalpies= -158.319818 Sum of electronic and thermal Free Energies= -158.353067 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.627 20.060 69.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 22.414 Vibrational 84.850 14.098 9.466 Vibration 1 0.644 1.820 2.013 Vibration 2 0.666 1.752 1.685 Vibration 3 0.666 1.752 1.685 Vibration 4 0.739 1.544 1.099 Vibration 5 0.739 1.544 1.099 Vibration 6 0.791 1.405 0.859 Q Log10(Q) Ln(Q) Total Bot 0.229616D-48 -48.638998 -111.995431 Total V=0 0.172450D+13 12.236663 28.175957 Vib (Bot) 0.747230D-60 -60.126546 -138.446488 Vib (Bot) 1 0.928697D+00 -0.032126 -0.073973 Vib (Bot) 2 0.758075D+00 -0.120288 -0.276973 Vib (Bot) 3 0.758061D+00 -0.120296 -0.276991 Vib (Bot) 4 0.499943D+00 -0.301079 -0.693261 Vib (Bot) 5 0.499939D+00 -0.301083 -0.693269 Vib (Bot) 6 0.405340D+00 -0.392181 -0.903030 Vib (V=0) 0.561196D+01 0.749114 1.724900 Vib (V=0) 1 0.155474D+01 0.191658 0.441309 Vib (V=0) 2 0.140812D+01 0.148639 0.342254 Vib (V=0) 3 0.140811D+01 0.148635 0.342246 Vib (V=0) 4 0.120707D+01 0.081731 0.188193 Vib (V=0) 5 0.120706D+01 0.081730 0.188191 Vib (V=0) 6 0.114366D+01 0.058298 0.134235 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.176633D+05 4.247073 9.779246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000261 -0.000000452 -0.000028294 2 6 -0.000034189 0.000059217 0.000024175 3 6 0.000026763 -0.000000452 0.000009186 4 1 -0.000002151 -0.000003460 -0.000008406 5 1 0.000021467 -0.000005802 0.000004037 6 1 -0.000004756 -0.000007972 -0.000001037 7 6 -0.000012990 -0.000023404 0.000009186 8 1 0.000004071 0.000000133 -0.000008406 9 1 0.000009282 0.000000133 -0.000001037 10 1 -0.000005709 -0.000021492 0.000004037 11 1 -0.000012000 0.000020785 0.000008485 12 1 -0.000000608 -0.000007972 0.000004830 13 1 0.000003350 -0.000005802 -0.000021585 14 1 0.000007208 -0.000003460 0.000004830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059217 RMS 0.000015710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039600 RMS 0.000012211 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 --- 0.00215 0.00303 0.00303 0.03459 0.04272 Eigenvalues --- 0.04272 0.04711 0.04812 0.04812 0.04823 Eigenvalues --- 0.04843 0.04843 0.12006 0.12007 0.12382 Eigenvalues --- 0.12382 0.13014 0.14092 0.14889 0.14889 Eigenvalues --- 0.15540 0.18816 0.18816 0.28327 0.28327 Eigenvalues --- 0.30115 0.32792 0.33252 0.33252 0.33379 Eigenvalues --- 0.33510 0.33673 0.33673 0.34375 0.34375 Eigenvalues --- 0.34596 Angle between quadratic step and forces= 31.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.89D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90122 0.00004 0.00000 0.00014 0.00014 2.90135 R2 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R3 2.07510 0.00001 0.00000 0.00003 0.00003 2.07513 R4 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R5 2.90122 0.00004 0.00000 0.00014 0.00014 2.90135 R6 2.90122 0.00004 0.00000 0.00014 0.00014 2.90135 R7 2.07969 0.00003 0.00000 0.00006 0.00006 2.07975 R8 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R9 2.07510 0.00001 0.00000 0.00003 0.00003 2.07513 R10 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R11 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R12 2.07242 -0.00001 0.00000 -0.00002 -0.00002 2.07239 R13 2.07510 0.00001 0.00000 0.00003 0.00003 2.07513 A1 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A2 1.93437 0.00003 0.00000 0.00016 0.00016 1.93453 A3 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A4 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 A5 1.88204 0.00000 0.00000 0.00002 0.00002 1.88207 A6 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 A7 1.93921 0.00000 0.00000 -0.00004 -0.00004 1.93916 A8 1.93921 0.00000 0.00000 -0.00004 -0.00004 1.93916 A9 1.88111 0.00000 0.00000 0.00004 0.00004 1.88116 A10 1.93921 0.00000 0.00000 -0.00004 -0.00004 1.93916 A11 1.88111 0.00000 0.00000 0.00004 0.00004 1.88116 A12 1.88111 0.00000 0.00000 0.00004 0.00004 1.88116 A13 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A14 1.93437 0.00003 0.00000 0.00016 0.00016 1.93453 A15 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A16 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 A17 1.88204 0.00000 0.00000 0.00002 0.00002 1.88207 A18 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 A19 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A20 1.94385 -0.00001 0.00000 -0.00005 -0.00005 1.94380 A21 1.93437 0.00003 0.00000 0.00016 0.00016 1.93453 A22 1.88204 0.00000 0.00000 0.00002 0.00002 1.88207 A23 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 A24 1.87842 -0.00001 0.00000 -0.00004 -0.00004 1.87839 D1 -1.00643 0.00000 0.00000 -0.00008 -0.00008 -1.00651 D2 3.10816 0.00000 0.00000 0.00004 0.00004 3.10820 D3 1.05086 0.00000 0.00000 -0.00002 -0.00002 1.05084 D4 1.08430 0.00000 0.00000 -0.00006 -0.00006 1.08424 D5 -1.08430 0.00000 0.00000 0.00006 0.00006 -1.08424 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.10816 0.00000 0.00000 -0.00004 -0.00004 -3.10820 D8 1.00643 0.00000 0.00000 0.00008 0.00008 1.00651 D9 -1.05086 0.00000 0.00000 0.00002 0.00002 -1.05084 D10 3.10816 0.00000 0.00000 0.00004 0.00004 3.10820 D11 -1.08430 0.00000 0.00000 0.00006 0.00006 -1.08424 D12 1.00643 0.00000 0.00000 0.00008 0.00008 1.00651 D13 -1.00643 0.00000 0.00000 -0.00008 -0.00008 -1.00651 D14 1.08430 0.00000 0.00000 -0.00006 -0.00006 1.08424 D15 -3.10816 0.00000 0.00000 -0.00004 -0.00004 -3.10820 D16 1.05086 0.00000 0.00000 -0.00002 -0.00002 1.05084 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -1.05086 0.00000 0.00000 0.00002 0.00002 -1.05084 D19 -3.10816 0.00000 0.00000 -0.00004 -0.00004 -3.10820 D20 -1.00643 0.00000 0.00000 -0.00008 -0.00008 -1.00651 D21 1.08430 0.00000 0.00000 -0.00006 -0.00006 1.08424 D22 1.00643 0.00000 0.00000 0.00008 0.00008 1.00651 D23 3.10816 0.00000 0.00000 0.00004 0.00004 3.10820 D24 -1.08430 0.00000 0.00000 0.00006 0.00006 -1.08424 D25 -1.05086 0.00000 0.00000 0.00002 0.00002 -1.05084 D26 1.05086 0.00000 0.00000 -0.00002 -0.00002 1.05084 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.061538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0967 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5353 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,11) 1.1005 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0967 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0967 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0967 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0967 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3743 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8313 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.3743 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6258 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.8332 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.6258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1083 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.1083 -DE/DX = 0.0 ! ! A9 A(1,2,11) 107.7799 -DE/DX = 0.0 ! ! A10 A(3,2,7) 111.1083 -DE/DX = 0.0 ! ! A11 A(3,2,11) 107.7799 -DE/DX = 0.0 ! ! A12 A(7,2,11) 107.7799 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3743 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.8313 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.3743 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.6258 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.8332 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.6258 -DE/DX = 0.0 ! ! A19 A(2,7,8) 111.3743 -DE/DX = 0.0 ! ! A20 A(2,7,9) 111.3743 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.8313 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.8332 -DE/DX = 0.0 ! ! A23 A(8,7,10) 107.6258 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6258 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -57.6644 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 178.0844 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 60.21 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 62.1256 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) -62.1256 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -178.0844 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 57.6644 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -60.21 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.0844 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -62.1256 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 57.6644 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -57.6644 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 62.1256 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -178.0844 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 60.21 -DE/DX = 0.0 ! ! D17 D(11,2,3,5) 180.0 -DE/DX = 0.0 ! ! D18 D(11,2,3,6) -60.21 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -178.0844 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) -57.6644 -DE/DX = 0.0 ! ! D21 D(1,2,7,10) 62.1256 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) 57.6644 -DE/DX = 0.0 ! ! D23 D(3,2,7,9) 178.0844 -DE/DX = 0.0 ! ! D24 D(3,2,7,10) -62.1256 -DE/DX = 0.0 ! ! D25 D(11,2,7,8) -60.21 -DE/DX = 0.0 ! ! D26 D(11,2,7,9) 60.21 -DE/DX = 0.0 ! ! 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CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 0 minutes 35.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:59:17 2018.