Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/726596/Gau-15804.inp" -scrdir="/scratch/webmo-13362/726596/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15805. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Sep-2022 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; ----------------- C5H12 conformer 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 12 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 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 A13 109.47122 A14 109.47122 A15 109.47122 D1 60. D2 180. D3 -60. D4 60. D5 -180. D6 -60. D7 120. D8 -120. D9 180. D10 180. D11 -60. D12 60. D13 60. D14 -60. 15 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(12,13) 1.09 estimate D2E/DX2 ! ! R15 R(12,14) 1.09 estimate D2E/DX2 ! ! R16 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A26 A(1,12,14) 109.4712 estimate D2E/DX2 ! ! A27 A(1,12,15) 109.4712 estimate D2E/DX2 ! ! A28 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(16,1,2,10) 180.0 estimate D2E/DX2 ! ! D6 D(16,1,2,11) -60.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,10) 60.0 estimate D2E/DX2 ! ! D9 D(17,1,2,11) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,12,15) 60.0 estimate D2E/DX2 ! ! D13 D(16,1,12,13) -60.0 estimate D2E/DX2 ! ! D14 D(16,1,12,14) 60.0 estimate D2E/DX2 ! ! D15 D(16,1,12,15) 180.0 estimate D2E/DX2 ! ! D16 D(17,1,12,13) 60.0 estimate D2E/DX2 ! ! D17 D(17,1,12,14) 180.0 estimate D2E/DX2 ! ! D18 D(17,1,12,15) -60.0 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D20 D(1,2,3,8) -180.0 estimate D2E/DX2 ! ! D21 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D22 D(10,2,3,4) -60.0 estimate D2E/DX2 ! ! D23 D(10,2,3,8) 60.0 estimate D2E/DX2 ! ! D24 D(10,2,3,9) 180.0 estimate D2E/DX2 ! ! D25 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D26 D(11,2,3,8) -60.0 estimate D2E/DX2 ! ! D27 D(11,2,3,9) 60.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D31 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(8,3,4,6) 180.0 estimate D2E/DX2 ! ! D33 D(8,3,4,7) -60.0 estimate D2E/DX2 ! ! D34 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D35 D(9,3,4,6) 60.0 estimate D2E/DX2 ! ! D36 D(9,3,4,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. 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 6 0 2.177889 1.257405 1.540000 5 1 0 3.205551 1.257405 1.903333 6 1 0 2.177889 1.257405 0.450000 7 1 0 1.664058 2.147386 1.903333 8 1 0 1.451926 -0.000000 3.143333 9 1 0 1.965757 -0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 6 0 -1.451926 0.000000 -0.513333 13 1 0 -1.451926 0.000000 -1.603333 14 1 0 -1.965757 -0.889981 -0.150000 15 1 0 -1.965757 0.889981 -0.150000 16 1 0 0.513831 -0.889981 -0.363333 17 1 0 0.513831 0.889981 -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 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 2.554754 2.740870 2.163046 1.090000 1.779963 7 H 3.317082 2.740870 2.163046 1.090000 1.779963 8 H 3.462461 2.163046 1.090000 2.163046 2.488748 9 H 2.740870 2.163046 1.090000 2.163046 2.488748 10 H 2.163046 1.090000 2.163046 2.740870 3.737486 11 H 2.163046 1.090000 2.163046 3.462461 4.294772 12 C 1.540000 2.514809 3.875582 4.355778 5.395687 13 H 2.163046 3.462461 4.669429 4.963584 5.964048 14 H 2.163046 2.740870 4.162607 4.963584 5.964048 15 H 2.163046 2.740870 4.162607 4.490089 5.576164 16 H 1.090000 2.163046 2.740870 3.317082 4.122426 17 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.059760 2.488748 0.000000 9 H 2.488748 3.059760 1.779963 0.000000 10 H 3.080996 2.514809 2.488748 3.059760 0.000000 11 H 3.737486 3.737486 2.488748 2.488748 1.779963 12 C 3.960383 4.490089 4.669429 4.162607 2.740870 13 H 4.355778 5.159199 5.564459 4.828941 3.737486 14 H 4.705429 5.159199 4.828941 4.340783 3.080996 15 H 4.202951 4.355778 4.828941 4.691553 2.514809 16 H 2.835819 3.960606 3.737486 2.514809 3.059760 17 H 1.888280 2.835819 3.737486 3.080996 2.488748 11 12 13 14 15 11 H 0.000000 12 C 2.740870 0.000000 13 H 3.737486 1.090000 0.000000 14 H 2.514809 1.090000 1.779963 0.000000 15 H 3.080996 1.090000 1.779963 1.779963 0.000000 16 H 2.488748 2.163046 2.488748 2.488748 3.059760 17 H 3.059760 2.163046 2.488748 3.059760 2.488748 16 17 16 H 0.000000 17 H 1.779963 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911076 -0.338782 -0.364026 2 6 0 0.042378 0.772764 0.253574 3 6 0 -1.408490 0.624948 -0.241131 4 6 0 -1.957468 -0.750305 0.181839 5 1 0 -2.984381 -0.854928 -0.168309 6 1 0 -1.342610 -1.537048 -0.255292 7 1 0 -1.933975 -0.832331 1.268495 8 1 0 -2.023348 1.411691 0.196001 9 1 0 -1.431983 0.706974 -1.327787 10 1 0 0.065870 0.690737 1.340229 11 1 0 0.430940 1.746157 -0.045802 12 6 0 2.361944 -0.190966 0.130679 13 1 0 2.976802 -0.977709 -0.306453 14 1 0 2.750507 0.782427 -0.168696 15 1 0 2.385437 -0.272992 1.217335 16 1 0 0.887584 -0.256756 -1.450681 17 1 0 0.522514 -1.312175 -0.064650 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8690557 2.4801579 2.2483881 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5000324987 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.17D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -197.764099860 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17203 -10.17181 -10.17031 -10.16628 -10.16570 Alpha occ. eigenvalues -- -0.79869 -0.74018 -0.66699 -0.60462 -0.56022 Alpha occ. eigenvalues -- -0.46764 -0.44457 -0.42710 -0.40812 -0.38238 Alpha occ. eigenvalues -- -0.36703 -0.35071 -0.33764 -0.32520 -0.31310 Alpha occ. eigenvalues -- -0.30099 Alpha virt. eigenvalues -- 0.09417 0.11727 0.12632 0.13352 0.16837 Alpha virt. eigenvalues -- 0.17070 0.17551 0.18857 0.19172 0.19623 Alpha virt. eigenvalues -- 0.21014 0.22495 0.24742 0.25590 0.26450 Alpha virt. eigenvalues -- 0.26862 0.51022 0.52380 0.53394 0.54481 Alpha virt. eigenvalues -- 0.55869 0.57737 0.59709 0.66220 0.67370 Alpha virt. eigenvalues -- 0.68670 0.68974 0.73732 0.79460 0.84616 Alpha virt. eigenvalues -- 0.86946 0.88098 0.89635 0.90690 0.92450 Alpha virt. eigenvalues -- 0.92945 0.93888 0.96087 0.97400 0.98271 Alpha virt. eigenvalues -- 0.98946 1.01304 1.06203 1.10144 1.28998 Alpha virt. eigenvalues -- 1.42453 1.42831 1.46344 1.58106 1.59791 Alpha virt. eigenvalues -- 1.68869 1.71682 1.82619 1.87760 1.91313 Alpha virt. eigenvalues -- 1.95082 1.98158 2.00741 2.02010 2.05833 Alpha virt. eigenvalues -- 2.15840 2.19729 2.24859 2.31104 2.31840 Alpha virt. eigenvalues -- 2.34415 2.36564 2.41106 2.44427 2.54719 Alpha virt. eigenvalues -- 2.60944 2.66785 2.80044 4.13575 4.22500 Alpha virt. eigenvalues -- 4.33472 4.42300 4.54586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976300 0.393923 -0.047440 -0.011741 0.000495 0.001970 2 C 0.393923 4.990294 0.378771 -0.051788 0.005026 -0.007749 3 C -0.047440 0.378771 4.972100 0.378827 -0.031545 -0.038061 4 C -0.011741 -0.051788 0.378827 5.080912 0.371159 0.380888 5 H 0.000495 0.005026 -0.031545 0.371159 0.578723 -0.027794 6 H 0.001970 -0.007749 -0.038061 0.380888 -0.027794 0.567294 7 H -0.001147 -0.004079 -0.037628 0.378813 -0.029524 -0.032441 8 H 0.005176 -0.034590 0.373342 -0.038643 -0.002574 0.005327 9 H -0.007479 -0.037974 0.378357 -0.040601 -0.002838 -0.004169 10 H -0.041541 0.374391 -0.037840 -0.006939 -0.000028 0.000012 11 H -0.039522 0.373079 -0.035022 0.005426 -0.000179 -0.000019 12 C 0.370057 -0.050076 0.004899 0.000522 -0.000007 -0.000212 13 H -0.031166 0.004897 -0.000200 0.000007 -0.000000 0.000023 14 H -0.035507 -0.005097 -0.000005 -0.000004 0.000000 -0.000003 15 H -0.035650 -0.005263 0.000115 -0.000035 -0.000000 0.000035 16 H 0.378648 -0.041252 -0.002499 -0.001084 -0.000060 0.000993 17 H 0.381697 -0.040620 -0.006581 0.000623 -0.000075 0.003712 7 8 9 10 11 12 1 C -0.001147 0.005176 -0.007479 -0.041541 -0.039522 0.370057 2 C -0.004079 -0.034590 -0.037974 0.374391 0.373079 -0.050076 3 C -0.037628 0.373342 0.378357 -0.037840 -0.035022 0.004899 4 C 0.378813 -0.038643 -0.040601 -0.006939 0.005426 0.000522 5 H -0.029524 -0.002574 -0.002838 -0.000028 -0.000179 -0.000007 6 H -0.032441 0.005327 -0.004169 0.000012 -0.000019 -0.000212 7 H 0.577143 -0.004389 0.005488 0.006160 0.000029 -0.000062 8 H -0.004389 0.609373 -0.035358 -0.003240 -0.002807 -0.000182 9 H 0.005488 -0.035358 0.605783 0.005860 -0.003234 0.000026 10 H 0.006160 -0.003240 0.005860 0.609770 -0.035946 -0.003826 11 H 0.000029 -0.002807 -0.003234 -0.035946 0.609042 -0.003514 12 C -0.000062 -0.000182 0.000026 -0.003826 -0.003514 5.066440 13 H 0.000000 0.000003 0.000001 -0.000010 -0.000003 0.370908 14 H 0.000001 -0.000006 0.000003 -0.000392 0.005215 0.378858 15 H 0.000006 0.000004 0.000009 0.005336 -0.000379 0.379707 16 H 0.000144 0.000032 0.005917 0.005917 -0.005144 -0.038502 17 H 0.000829 -0.000037 -0.000087 -0.005017 0.005683 -0.035789 13 14 15 16 17 1 C -0.031166 -0.035507 -0.035650 0.378648 0.381697 2 C 0.004897 -0.005097 -0.005263 -0.041252 -0.040620 3 C -0.000200 -0.000005 0.000115 -0.002499 -0.006581 4 C 0.000007 -0.000004 -0.000035 -0.001084 0.000623 5 H -0.000000 0.000000 -0.000000 -0.000060 -0.000075 6 H 0.000023 -0.000003 0.000035 0.000993 0.003712 7 H 0.000000 0.000001 0.000006 0.000144 0.000829 8 H 0.000003 -0.000006 0.000004 0.000032 -0.000037 9 H 0.000001 0.000003 0.000009 0.005917 -0.000087 10 H -0.000010 -0.000392 0.005336 0.005917 -0.005017 11 H -0.000003 0.005215 -0.000379 -0.005144 0.005683 12 C 0.370908 0.378858 0.379707 -0.038502 -0.035789 13 H 0.581977 -0.029970 -0.029814 -0.002558 -0.002541 14 H -0.029970 0.576719 -0.031203 -0.004555 0.005137 15 H -0.029814 -0.031203 0.575438 0.005341 -0.004643 16 H -0.002558 -0.004555 0.005341 0.606095 -0.038355 17 H -0.002541 0.005137 -0.004643 -0.038355 0.596668 Mulliken charges: 1 1 C -0.257072 2 C -0.241893 3 C -0.249589 4 C -0.446342 5 H 0.139223 6 H 0.150195 7 H 0.140657 8 H 0.128570 9 H 0.130295 10 H 0.127334 11 H 0.127296 12 C -0.439246 13 H 0.138447 14 H 0.140809 15 H 0.140996 16 H 0.130924 17 H 0.139397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013249 2 C 0.012737 3 C 0.009276 4 C -0.016268 12 C -0.018995 Electronic spatial extent (au): = 619.5692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0315 Y= 0.0231 Z= -0.0398 Tot= 0.0558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9781 YY= -34.8940 ZZ= -34.2487 XY= -0.1939 XZ= -0.2476 YZ= -0.0691 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9378 YY= 0.1462 ZZ= 0.7916 XY= -0.1939 XZ= -0.2476 YZ= -0.0691 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1201 YYY= 0.4898 ZZZ= 0.4804 XYY= 1.4257 XXY= 0.8668 XXZ= -1.0804 XZZ= -0.0388 YZZ= 0.0027 YYZ= -0.5358 XYZ= -0.6074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.5562 YYYY= -149.2617 ZZZZ= -82.4700 XXXY= -1.9469 XXXZ= -1.7039 YYYX= -1.6358 YYYZ= 0.3179 ZZZX= 0.1472 ZZZY= -0.9304 XXYY= -128.4604 XXZZ= -117.4748 YYZZ= -40.3477 XXYZ= 1.5685 YYXZ= -1.2748 ZZXY= -0.4406 N-N= 1.895000324987D+02 E-N=-8.352783860876D+02 KE= 1.958564235885D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025281526 0.000684683 0.009829846 2 6 0.021203176 -0.005867061 -0.010214941 3 6 -0.008661608 0.015037839 -0.004168222 4 6 0.002221297 -0.012926428 0.007930138 5 1 0.004275201 0.004392437 -0.000695694 6 1 0.005632632 0.004530623 0.000196730 7 1 0.000406676 0.005427877 -0.000395313 8 1 0.002912593 -0.003184430 0.004830502 9 1 0.002402764 -0.005169278 0.001740336 10 1 -0.004605802 0.002447340 0.003182609 11 1 -0.005660317 -0.001959152 0.002416541 12 6 0.015247900 -0.000439065 -0.002316030 13 1 -0.005440092 0.000031769 -0.004032277 14 1 -0.005023668 -0.001812863 -0.000554855 15 1 -0.004859446 0.001865928 -0.000508675 16 1 0.005144631 -0.002096253 -0.002755656 17 1 0.000085588 -0.000963966 -0.004485039 ------------------------------------------------------------------- Cartesian Forces: Max 0.025281526 RMS 0.007077033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030057836 RMS 0.006390438 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.00237 0.03840 Eigenvalues --- 0.03840 0.03840 0.04896 0.04896 0.04896 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.07655 Eigenvalues --- 0.07655 0.07655 0.11701 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21948 0.21948 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-1.80379266D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18288705 RMS(Int)= 0.00806734 Iteration 2 RMS(Cart)= 0.01088648 RMS(Int)= 0.00092878 Iteration 3 RMS(Cart)= 0.00009273 RMS(Int)= 0.00092697 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00092697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00482 0.00000 0.01590 0.01590 2.92608 R2 2.91018 0.00254 0.00000 0.00838 0.00838 2.91856 R3 2.05980 0.00506 0.00000 0.01381 0.01381 2.07361 R4 2.05980 0.00075 0.00000 0.00204 0.00204 2.06184 R5 2.91018 0.01181 0.00000 0.03895 0.03895 2.94912 R6 2.05980 0.00523 0.00000 0.01428 0.01428 2.07408 R7 2.05980 0.00507 0.00000 0.01386 0.01386 2.07366 R8 2.91018 0.00473 0.00000 0.01560 0.01560 2.92578 R9 2.05980 0.00483 0.00000 0.01319 0.01319 2.07299 R10 2.05980 0.00477 0.00000 0.01304 0.01304 2.07284 R11 2.05980 0.00380 0.00000 0.01037 0.01037 2.07017 R12 2.05980 -0.00020 0.00000 -0.00054 -0.00054 2.05926 R13 2.05980 0.00411 0.00000 0.01122 0.01122 2.07102 R14 2.05980 0.00403 0.00000 0.01101 0.01101 2.07081 R15 2.05980 0.00366 0.00000 0.01001 0.01001 2.06981 R16 2.05980 0.00364 0.00000 0.00995 0.00995 2.06975 A1 1.91063 0.00983 0.00000 0.05002 0.04971 1.96034 A2 1.91063 -0.00327 0.00000 -0.01170 -0.01165 1.89898 A3 1.91063 0.00005 0.00000 0.01802 0.01804 1.92867 A4 1.91063 -0.00206 0.00000 -0.00787 -0.00807 1.90256 A5 1.91063 -0.00439 0.00000 -0.02004 -0.02101 1.88962 A6 1.91063 -0.00016 0.00000 -0.02844 -0.02869 1.88194 A7 1.91063 0.03006 0.00000 0.14278 0.14144 2.05207 A8 1.91063 -0.00677 0.00000 -0.00570 -0.00920 1.90143 A9 1.91063 -0.01044 0.00000 -0.05357 -0.05320 1.85743 A10 1.91063 -0.00767 0.00000 -0.01001 -0.01343 1.89721 A11 1.91063 -0.00801 0.00000 -0.03323 -0.03181 1.87882 A12 1.91063 0.00283 0.00000 -0.04027 -0.04197 1.86866 A13 1.91063 0.02747 0.00000 0.13165 0.13032 2.04095 A14 1.91063 -0.00734 0.00000 -0.03147 -0.03041 1.88023 A15 1.91063 -0.00725 0.00000 -0.01072 -0.01413 1.89650 A16 1.91063 -0.00945 0.00000 -0.04782 -0.04736 1.86328 A17 1.91063 -0.00563 0.00000 0.00056 -0.00240 1.90823 A18 1.91063 0.00220 0.00000 -0.04220 -0.04356 1.86707 A19 1.91063 0.00448 0.00000 0.02226 0.02195 1.93258 A20 1.91063 0.00826 0.00000 0.04859 0.04794 1.95858 A21 1.91063 0.00289 0.00000 0.01694 0.01652 1.92715 A22 1.91063 -0.00661 0.00000 -0.03859 -0.03911 1.87152 A23 1.91063 -0.00439 0.00000 -0.02901 -0.02908 1.88156 A24 1.91063 -0.00463 0.00000 -0.02019 -0.02090 1.88973 A25 1.91063 0.00644 0.00000 0.03749 0.03704 1.94767 A26 1.91063 0.00370 0.00000 0.02024 0.01994 1.93058 A27 1.91063 0.00337 0.00000 0.01814 0.01787 1.92850 A28 1.91063 -0.00480 0.00000 -0.02535 -0.02581 1.88483 A29 1.91063 -0.00474 0.00000 -0.02557 -0.02596 1.88467 A30 1.91063 -0.00397 0.00000 -0.02495 -0.02506 1.88557 D1 3.14159 -0.00130 0.00000 -0.05410 -0.05535 3.08624 D2 -1.04720 0.00356 0.00000 0.01758 0.01749 -1.02971 D3 1.04720 -0.00350 0.00000 -0.06804 -0.06753 0.97966 D4 1.04720 -0.00280 0.00000 -0.06793 -0.06894 0.97825 D5 3.14159 0.00207 0.00000 0.00375 0.00390 -3.13770 D6 -1.04720 -0.00500 0.00000 -0.08186 -0.08112 -1.12832 D7 -1.04720 -0.00063 0.00000 -0.03697 -0.03762 -1.08481 D8 1.04720 0.00423 0.00000 0.03471 0.03522 1.08242 D9 3.14159 -0.00283 0.00000 -0.05091 -0.04980 3.09180 D10 3.14159 0.00084 0.00000 0.00916 0.00900 -3.13260 D11 -1.04720 0.00117 0.00000 0.01347 0.01341 -1.03379 D12 1.04720 0.00064 0.00000 0.00641 0.00619 1.05338 D13 -1.04720 0.00159 0.00000 0.02065 0.02053 -1.02667 D14 1.04720 0.00192 0.00000 0.02495 0.02493 1.07213 D15 3.14159 0.00139 0.00000 0.01790 0.01771 -3.12388 D16 1.04720 -0.00255 0.00000 -0.03127 -0.03103 1.01617 D17 -3.14159 -0.00223 0.00000 -0.02697 -0.02662 3.11497 D18 -1.04720 -0.00276 0.00000 -0.03403 -0.03384 -1.08104 D19 1.04720 0.00428 0.00000 0.10395 0.10459 1.15179 D20 -3.14159 0.00504 0.00000 0.10672 0.10691 -3.03468 D21 -1.04720 -0.00120 0.00000 0.02920 0.02947 -1.01773 D22 -1.04720 -0.00114 0.00000 0.02962 0.02964 -1.01756 D23 1.04720 -0.00039 0.00000 0.03239 0.03196 1.07916 D24 3.14159 -0.00663 0.00000 -0.04513 -0.04549 3.09610 D25 3.14159 0.00500 0.00000 0.10542 0.10559 -3.03600 D26 -1.04720 0.00575 0.00000 0.10820 0.10791 -0.93929 D27 1.04720 -0.00049 0.00000 0.03068 0.03047 1.07766 D28 3.14159 -0.00167 0.00000 -0.05362 -0.05468 3.08691 D29 -1.04720 -0.00197 0.00000 -0.05749 -0.05849 -1.10568 D30 1.04720 -0.00081 0.00000 -0.04209 -0.04287 1.00433 D31 1.04720 -0.00372 0.00000 -0.06640 -0.06597 0.98123 D32 3.14159 -0.00401 0.00000 -0.07028 -0.06978 3.07182 D33 -1.04720 -0.00285 0.00000 -0.05488 -0.05416 -1.10136 D34 -1.04720 0.00281 0.00000 0.01422 0.01449 -1.03270 D35 1.04720 0.00252 0.00000 0.01035 0.01068 1.05788 D36 3.14159 0.00368 0.00000 0.02575 0.02630 -3.11529 Item Value Threshold Converged? Maximum Force 0.030058 0.000450 NO RMS Force 0.006390 0.000300 NO Maximum Displacement 0.723495 0.001800 NO RMS Displacement 0.184988 0.001200 NO Predicted change in Energy=-1.058384D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113920 -0.013063 -0.101103 2 6 0 0.040367 0.053775 1.438153 3 6 0 1.488660 0.059402 2.019458 4 6 0 2.366387 1.295116 1.703707 5 1 0 3.337729 1.218946 2.204496 6 1 0 2.560746 1.400693 0.636674 7 1 0 1.878424 2.210864 2.056379 8 1 0 1.410373 -0.002133 3.111910 9 1 0 2.005124 -0.848212 1.683768 10 1 0 -0.492168 0.937852 1.811578 11 1 0 -0.476093 -0.826975 1.840255 12 6 0 -1.592777 -0.090984 -0.539502 13 1 0 -1.687794 -0.146922 -1.629768 14 1 0 -2.075595 -0.976283 -0.111946 15 1 0 -2.141330 0.793045 -0.197167 16 1 0 0.415854 -0.899756 -0.471500 17 1 0 0.335643 0.864253 -0.568724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548412 0.000000 3 C 2.659003 1.560609 0.000000 4 C 3.334756 2.649871 1.548254 0.000000 5 H 4.329840 3.580154 2.190397 1.095489 0.000000 6 H 3.113978 2.967974 2.204659 1.089716 1.759205 7 H 3.683750 2.900636 2.186794 1.095939 1.770710 8 H 3.556268 2.163678 1.096980 2.140059 2.455430 9 H 2.893715 2.175817 1.096899 2.173652 2.513988 10 H 2.169253 1.097558 2.176826 2.882814 3.860248 11 H 2.136000 1.097332 2.162877 3.549875 4.343237 12 C 1.544436 2.568897 4.008260 4.756915 5.792697 13 H 2.198138 3.526890 4.842446 5.443153 6.467075 14 H 2.185425 2.818000 4.280122 5.309149 6.284029 15 H 2.183902 2.824994 4.316073 4.917816 5.997455 16 H 1.097306 2.167253 2.876764 3.654253 4.493018 17 H 1.091081 2.184403 2.945492 3.077907 4.102327 6 7 8 9 10 6 H 0.000000 7 H 1.771300 0.000000 8 H 3.068888 2.496112 0.000000 9 H 2.542183 3.084289 1.763283 0.000000 10 H 3.303772 2.701887 2.488795 3.072919 0.000000 11 H 3.953923 3.849536 2.419964 2.486238 1.765134 12 C 4.567301 4.907783 4.728595 4.296652 2.792386 13 H 5.057862 5.644886 5.665960 5.010885 3.801199 14 H 5.263659 5.522120 4.847080 4.460186 3.141831 15 H 4.813943 4.821524 4.919033 4.839909 2.603029 16 H 3.334768 4.266760 3.825653 2.678361 3.068184 17 H 2.586859 3.329369 3.930997 3.285335 2.521215 11 12 13 14 15 11 H 0.000000 12 C 2.729819 0.000000 13 H 3.737881 1.095827 0.000000 14 H 2.528199 1.095296 1.772572 0.000000 15 H 3.090076 1.095267 1.772449 1.772598 0.000000 16 H 2.478927 2.166411 2.516680 2.518423 3.078964 17 H 3.053253 2.152239 2.498516 3.067619 2.505697 16 17 16 H 0.000000 17 H 1.768506 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051070 -0.382044 -0.345473 2 6 0 0.067349 0.665833 0.230572 3 6 0 -1.417909 0.599857 -0.243935 4 6 0 -2.232383 -0.649330 0.172304 5 1 0 -3.271145 -0.565120 -0.165303 6 1 0 -1.827465 -1.566399 -0.254905 7 1 0 -2.241969 -0.753436 1.263245 8 1 0 -1.940181 1.470686 0.171100 9 1 0 -1.442419 0.702111 -1.335782 10 1 0 0.089451 0.610628 1.326518 11 1 0 0.462943 1.650074 -0.050346 12 6 0 2.498996 -0.157970 0.142977 13 1 0 3.186255 -0.900057 -0.278708 14 1 0 2.854600 0.836296 -0.147973 15 1 0 2.551049 -0.230705 1.234586 16 1 0 1.030124 -0.322140 -1.440942 17 1 0 0.746016 -1.390012 -0.060165 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0460567 2.1362856 1.9922060 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.5304928500 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.70D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999906 0.006147 0.004958 0.011182 Ang= 1.57 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -197.768767139 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004016967 -0.001080047 0.006200096 2 6 0.007383598 0.000685562 -0.003248325 3 6 -0.003461256 0.005104757 -0.005619398 4 6 -0.007585895 -0.005984571 0.001474762 5 1 -0.000201401 -0.000506397 0.000785296 6 1 -0.000298007 0.000851937 -0.004281361 7 1 0.000240077 0.001194384 -0.000567367 8 1 -0.001089343 -0.003122354 0.000432447 9 1 0.001001135 -0.001065462 0.000411190 10 1 -0.001510546 0.000576874 0.000821917 11 1 -0.000916869 0.000567009 0.003469287 12 6 0.006630455 0.000018351 0.003114089 13 1 0.000422019 0.000041647 0.000107265 14 1 -0.001439130 -0.000421671 0.000087989 15 1 -0.001417467 0.000299309 0.000036661 16 1 0.001941377 0.000557751 -0.001466276 17 1 0.004318218 0.002282921 -0.001758271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007585895 RMS 0.002902353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013331187 RMS 0.002940318 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.67D-03 DEPred=-1.06D-02 R= 4.41D-01 Trust test= 4.41D-01 RLast= 4.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00255 0.03035 Eigenvalues --- 0.03185 0.03511 0.04681 0.04718 0.04852 Eigenvalues --- 0.05327 0.05396 0.05508 0.05519 0.08192 Eigenvalues --- 0.08960 0.09073 0.12116 0.12683 0.12759 Eigenvalues --- 0.15464 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16088 0.21922 0.22030 0.24118 0.28509 Eigenvalues --- 0.28519 0.28519 0.33510 0.34334 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37222 RFO step: Lambda=-1.80306361D-03 EMin= 2.36823034D-03 Quartic linear search produced a step of -0.31650. Iteration 1 RMS(Cart)= 0.10140400 RMS(Int)= 0.00292931 Iteration 2 RMS(Cart)= 0.00524467 RMS(Int)= 0.00022994 Iteration 3 RMS(Cart)= 0.00001624 RMS(Int)= 0.00022968 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92608 -0.00700 -0.00503 -0.01021 -0.01524 2.91084 R2 2.91856 -0.00496 -0.00265 -0.00844 -0.01109 2.90747 R3 2.07361 0.00098 -0.00437 0.00777 0.00340 2.07700 R4 2.06184 0.00437 -0.00065 0.00947 0.00882 2.07067 R5 2.94912 -0.01333 -0.01233 -0.01584 -0.02816 2.92096 R6 2.07408 0.00148 -0.00452 0.00894 0.00442 2.07851 R7 2.07366 0.00125 -0.00439 0.00831 0.00393 2.07758 R8 2.92578 -0.00747 -0.00494 -0.01145 -0.01639 2.90939 R9 2.07299 0.00068 -0.00417 0.00692 0.00274 2.07574 R10 2.07284 0.00123 -0.00413 0.00793 0.00380 2.07664 R11 2.07017 0.00022 -0.00328 0.00481 0.00152 2.07170 R12 2.05926 0.00422 0.00017 0.00809 0.00826 2.06753 R13 2.07102 0.00071 -0.00355 0.00614 0.00259 2.07361 R14 2.07081 -0.00015 -0.00348 0.00436 0.00088 2.07169 R15 2.06981 0.00101 -0.00317 0.00622 0.00305 2.07286 R16 2.06975 0.00096 -0.00315 0.00610 0.00295 2.07271 A1 1.96034 -0.00185 -0.01573 0.01558 -0.00006 1.96029 A2 1.89898 0.00096 0.00369 -0.00149 0.00216 1.90115 A3 1.92867 -0.00034 -0.00571 -0.00013 -0.00586 1.92281 A4 1.90256 0.00077 0.00256 0.00263 0.00524 1.90780 A5 1.88962 0.00197 0.00665 0.00260 0.00957 1.89919 A6 1.88194 -0.00151 0.00908 -0.02066 -0.01153 1.87042 A7 2.05207 -0.01063 -0.04477 0.02026 -0.02417 2.02790 A8 1.90143 0.00271 0.00291 -0.00684 -0.00308 1.89835 A9 1.85743 0.00540 0.01684 0.00918 0.02600 1.88343 A10 1.89721 0.00364 0.00425 -0.00659 -0.00151 1.89569 A11 1.87882 0.00180 0.01007 -0.00574 0.00409 1.88292 A12 1.86866 -0.00246 0.01328 -0.01290 0.00090 1.86956 A13 2.04095 -0.00963 -0.04125 0.01874 -0.02217 2.01878 A14 1.88023 0.00136 0.00962 -0.00727 0.00221 1.88244 A15 1.89650 0.00351 0.00447 -0.00600 -0.00068 1.89582 A16 1.86328 0.00517 0.01499 0.01020 0.02511 1.88839 A17 1.90823 0.00219 0.00076 -0.00597 -0.00450 1.90373 A18 1.86707 -0.00218 0.01379 -0.01210 0.00212 1.86919 A19 1.93258 -0.00117 -0.00695 0.00475 -0.00210 1.93048 A20 1.95858 -0.00041 -0.01517 0.01596 0.00098 1.95956 A21 1.92715 0.00157 -0.00523 0.01218 0.00708 1.93423 A22 1.87152 0.00102 0.01238 -0.00956 0.00297 1.87450 A23 1.88156 -0.00011 0.00920 -0.01050 -0.00128 1.88028 A24 1.88973 -0.00090 0.00661 -0.01484 -0.00801 1.88173 A25 1.94767 -0.00113 -0.01172 0.00851 -0.00307 1.94460 A26 1.93058 0.00145 -0.00631 0.01425 0.00801 1.93859 A27 1.92850 0.00140 -0.00566 0.01317 0.00758 1.93608 A28 1.88483 -0.00027 0.00817 -0.01207 -0.00376 1.88107 A29 1.88467 -0.00027 0.00822 -0.01220 -0.00385 1.88082 A30 1.88557 -0.00127 0.00793 -0.01350 -0.00558 1.87999 D1 3.08624 0.00001 0.01752 0.08052 0.09834 -3.09860 D2 -1.02971 -0.00086 -0.00553 0.08119 0.07572 -0.95400 D3 0.97966 0.00039 0.02137 0.06760 0.08888 1.06855 D4 0.97825 -0.00043 0.02182 0.06824 0.09030 1.06855 D5 -3.13770 -0.00130 -0.00123 0.06892 0.06767 -3.07003 D6 -1.12832 -0.00005 0.02568 0.05532 0.08084 -1.04748 D7 -1.08481 0.00103 0.01191 0.09440 0.10641 -0.97841 D8 1.08242 0.00015 -0.01115 0.09507 0.08378 1.16620 D9 3.09180 0.00141 0.01576 0.08148 0.09695 -3.09444 D10 -3.13260 -0.00028 -0.00285 0.00005 -0.00274 -3.13534 D11 -1.03379 -0.00039 -0.00424 0.00011 -0.00413 -1.03792 D12 1.05338 -0.00014 -0.00196 0.00093 -0.00094 1.05244 D13 -1.02667 0.00026 -0.00650 0.01000 0.00354 -1.02313 D14 1.07213 0.00015 -0.00789 0.01005 0.00215 1.07429 D15 -3.12388 0.00041 -0.00561 0.01088 0.00534 -3.11854 D16 1.01617 -0.00002 0.00982 -0.01172 -0.00197 1.01419 D17 3.11497 -0.00013 0.00843 -0.01166 -0.00336 3.11161 D18 -1.08104 0.00013 0.01071 -0.01084 -0.00017 -1.08121 D19 1.15179 -0.00183 -0.03310 -0.13411 -0.16738 0.98441 D20 -3.03468 -0.00045 -0.03384 -0.11398 -0.14783 3.10067 D21 -1.01773 -0.00049 -0.00933 -0.13512 -0.14453 -1.16226 D22 -1.01756 -0.00052 -0.00938 -0.13461 -0.14402 -1.16158 D23 1.07916 0.00087 -0.01011 -0.11448 -0.12448 0.95468 D24 3.09610 0.00083 0.01440 -0.13562 -0.12117 2.97493 D25 -3.03600 -0.00046 -0.03342 -0.11302 -0.14647 3.10072 D26 -0.93929 0.00093 -0.03415 -0.09288 -0.12692 -1.06621 D27 1.07766 0.00089 -0.00964 -0.11403 -0.12362 0.95405 D28 3.08691 0.00007 0.01731 0.07522 0.09277 -3.10350 D29 -1.10568 0.00028 0.01851 0.07702 0.09576 -1.00993 D30 1.00433 -0.00005 0.01357 0.07743 0.09115 1.09548 D31 0.98123 0.00060 0.02088 0.06459 0.08539 1.06662 D32 3.07182 0.00082 0.02208 0.06640 0.08838 -3.12299 D33 -1.10136 0.00048 0.01714 0.06680 0.08378 -1.01758 D34 -1.03270 -0.00068 -0.00459 0.07634 0.07169 -0.96101 D35 1.05788 -0.00046 -0.00338 0.07814 0.07468 1.13256 D36 -3.11529 -0.00080 -0.00832 0.07855 0.07008 -3.04521 Item Value Threshold Converged? Maximum Force 0.013331 0.000450 NO RMS Force 0.002940 0.000300 NO Maximum Displacement 0.304115 0.001800 NO RMS Displacement 0.100991 0.001200 NO Predicted change in Energy=-1.210807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076238 -0.009102 -0.055067 2 6 0 0.034159 -0.018454 1.481291 3 6 0 1.463963 0.061991 2.063012 4 6 0 2.299046 1.275221 1.614656 5 1 0 3.306927 1.229657 2.043566 6 1 0 2.408180 1.324462 0.527139 7 1 0 1.835886 2.212350 1.948354 8 1 0 1.381082 0.088403 3.157995 9 1 0 2.001461 -0.860233 1.801863 10 1 0 -0.556133 0.817903 1.883583 11 1 0 -0.427740 -0.946348 1.847850 12 6 0 -1.537560 -0.031220 -0.535932 13 1 0 -1.598870 -0.030635 -1.630508 14 1 0 -2.059113 -0.924850 -0.171763 15 1 0 -2.083870 0.846542 -0.169718 16 1 0 0.451536 -0.885981 -0.455775 17 1 0 0.416912 0.879912 -0.463880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540348 0.000000 3 C 2.619834 1.545706 0.000000 4 C 3.174813 2.611722 1.539582 0.000000 5 H 4.169483 3.547527 2.181821 1.096295 0.000000 6 H 2.879182 2.889603 2.200974 1.094088 1.765300 7 H 3.550318 2.905315 2.185296 1.097307 1.771642 8 H 3.529456 2.153359 1.098432 2.152461 2.500659 9 H 2.913665 2.163708 1.098909 2.164201 2.475945 10 H 2.161620 1.099899 2.164344 2.904050 3.888235 11 H 2.150135 1.099410 2.154433 3.524927 4.326782 12 C 1.538565 2.557274 3.971440 4.588176 5.631401 13 H 2.191092 3.514289 4.799126 5.237375 6.257316 14 H 2.187237 2.817078 4.287206 5.198572 6.192251 15 H 2.185373 2.821364 4.264706 4.751601 5.840042 16 H 1.099103 2.163106 2.875404 3.517211 4.344639 17 H 1.095751 2.176523 2.854907 2.831786 3.842108 6 7 8 9 10 6 H 0.000000 7 H 1.770796 0.000000 8 H 3.082884 2.486208 0.000000 9 H 2.561881 3.080527 1.767448 0.000000 10 H 3.299044 2.769554 2.430864 3.060083 0.000000 11 H 3.865656 3.887348 2.461509 2.431162 1.769278 12 C 4.305445 4.752412 4.709339 4.321714 2.745589 13 H 4.748492 5.443967 5.641280 5.042994 3.762466 14 H 5.050205 5.432121 4.893762 4.515266 3.085544 15 H 4.570835 4.660058 4.863573 4.846663 2.559462 16 H 3.111372 4.158835 3.856528 2.738587 3.064508 17 H 2.268235 3.099637 3.830677 3.266878 2.541897 11 12 13 14 15 11 H 0.000000 12 C 2.784165 0.000000 13 H 3.782731 1.096292 0.000000 14 H 2.596281 1.096910 1.771830 0.000000 15 H 3.166670 1.096829 1.771601 1.771567 0.000000 16 H 2.466467 2.166459 2.513121 2.526960 3.084112 17 H 3.064761 2.157617 2.500698 3.077856 2.518244 16 17 16 H 0.000000 17 H 1.766251 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998355 -0.355750 -0.351600 2 6 0 0.059942 0.735072 0.198092 3 6 0 -1.429048 0.618028 -0.199925 4 6 0 -2.114019 -0.711931 0.163859 5 1 0 -3.151952 -0.720562 -0.188962 6 1 0 -1.609489 -1.573977 -0.282631 7 1 0 -2.129453 -0.858102 1.251278 8 1 0 -1.975177 1.431991 0.295818 9 1 0 -1.516799 0.782751 -1.282869 10 1 0 0.130448 0.742305 1.295705 11 1 0 0.428629 1.708310 -0.156282 12 6 0 2.444150 -0.188302 0.147221 13 1 0 3.100097 -0.967891 -0.257538 14 1 0 2.854693 0.783717 -0.152521 15 1 0 2.490354 -0.247014 1.241502 16 1 0 0.985979 -0.316362 -1.449928 17 1 0 0.636386 -1.347867 -0.059451 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3509716 2.2667688 2.0746575 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.1038674615 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.45D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004158 -0.002873 -0.004938 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -197.769470176 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002928078 -0.001241614 0.003067329 2 6 0.003000949 0.002212657 -0.001322753 3 6 -0.000667432 0.001154201 -0.004534731 4 6 -0.002877206 -0.001747270 0.002140987 5 1 -0.000365532 0.000361424 0.000375717 6 1 0.000130165 -0.000305942 -0.000712792 7 1 0.000178721 0.000402655 -0.000695276 8 1 0.000934760 -0.002428098 -0.000213069 9 1 0.000667940 -0.000076403 0.000902920 10 1 -0.001082778 -0.000465265 0.000124920 11 1 -0.001582378 0.001690421 0.001605769 12 6 0.002990274 -0.000570086 0.000717520 13 1 0.000024607 -0.000056925 0.000186474 14 1 -0.000337818 0.000147545 -0.000008990 15 1 -0.000228520 -0.000131616 0.000010946 16 1 0.001105245 0.000965279 -0.001046081 17 1 0.001037078 0.000089037 -0.000598888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004534731 RMS 0.001450322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003531347 RMS 0.000981571 Search for a local minimum. Step number 3 out of a maximum of 92 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= -7.03D-04 DEPred=-1.21D-04 R= 5.81D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 5.0454D-01 1.6796D+00 Trust test= 5.81D+00 RLast= 5.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00275 0.03158 Eigenvalues --- 0.03302 0.03482 0.04673 0.04699 0.04771 Eigenvalues --- 0.05304 0.05384 0.05441 0.05483 0.08208 Eigenvalues --- 0.08776 0.08936 0.12075 0.12489 0.12553 Eigenvalues --- 0.15404 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16083 0.21375 0.21870 0.22012 0.27456 Eigenvalues --- 0.28519 0.28519 0.29386 0.34424 0.34798 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35083 RFO step: Lambda=-1.31513799D-03 EMin= 2.36238094D-03 Quartic linear search produced a step of -0.22127. Iteration 1 RMS(Cart)= 0.05932839 RMS(Int)= 0.00180099 Iteration 2 RMS(Cart)= 0.00407010 RMS(Int)= 0.00002875 Iteration 3 RMS(Cart)= 0.00000950 RMS(Int)= 0.00002822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91084 -0.00244 0.00337 -0.01347 -0.01009 2.90074 R2 2.90747 -0.00260 0.00246 -0.01190 -0.00944 2.89802 R3 2.07700 0.00014 -0.00075 0.00050 -0.00025 2.07676 R4 2.07067 0.00076 -0.00195 0.00475 0.00279 2.07346 R5 2.92096 -0.00302 0.00623 -0.02134 -0.01511 2.90585 R6 2.07851 0.00027 -0.00098 0.00114 0.00016 2.07866 R7 2.07758 -0.00023 -0.00087 -0.00017 -0.00104 2.07655 R8 2.90939 -0.00293 0.00363 -0.01524 -0.01162 2.89777 R9 2.07574 -0.00034 -0.00061 -0.00080 -0.00141 2.07433 R10 2.07664 0.00018 -0.00084 0.00078 -0.00006 2.07658 R11 2.07170 -0.00020 -0.00034 -0.00071 -0.00104 2.07065 R12 2.06753 0.00071 -0.00183 0.00461 0.00278 2.07031 R13 2.07361 0.00006 -0.00057 0.00021 -0.00036 2.07325 R14 2.07169 -0.00019 -0.00019 -0.00094 -0.00114 2.07055 R15 2.07286 0.00004 -0.00068 0.00042 -0.00026 2.07260 R16 2.07271 0.00001 -0.00065 0.00033 -0.00032 2.07239 A1 1.96029 -0.00018 0.00001 -0.00099 -0.00099 1.95930 A2 1.90115 0.00054 -0.00048 0.00592 0.00545 1.90659 A3 1.92281 -0.00011 0.00130 -0.00246 -0.00117 1.92165 A4 1.90780 -0.00008 -0.00116 0.00260 0.00143 1.90924 A5 1.89919 0.00056 -0.00212 0.00956 0.00745 1.90663 A6 1.87042 -0.00076 0.00255 -0.01535 -0.01279 1.85763 A7 2.02790 -0.00353 0.00535 -0.02792 -0.02249 2.00541 A8 1.89835 0.00102 0.00068 0.00706 0.00785 1.90620 A9 1.88343 0.00145 -0.00575 0.01745 0.01168 1.89511 A10 1.89569 0.00175 0.00033 0.01286 0.01329 1.90898 A11 1.88292 0.00089 -0.00091 0.00519 0.00429 1.88721 A12 1.86956 -0.00153 -0.00020 -0.01439 -0.01463 1.85493 A13 2.01878 -0.00286 0.00491 -0.02402 -0.01905 1.99973 A14 1.88244 0.00068 -0.00049 0.00319 0.00269 1.88513 A15 1.89582 0.00158 0.00015 0.01298 0.01321 1.90903 A16 1.88839 0.00120 -0.00556 0.01534 0.00976 1.89815 A17 1.90373 0.00080 0.00100 0.00564 0.00673 1.91046 A18 1.86919 -0.00136 -0.00047 -0.01295 -0.01344 1.85574 A19 1.93048 0.00002 0.00047 -0.00195 -0.00149 1.92899 A20 1.95956 -0.00055 -0.00022 -0.00576 -0.00598 1.95358 A21 1.93423 0.00096 -0.00157 0.00654 0.00498 1.93921 A22 1.87450 0.00023 -0.00066 0.00429 0.00362 1.87812 A23 1.88028 -0.00040 0.00028 0.00003 0.00031 1.88059 A24 1.88173 -0.00029 0.00177 -0.00304 -0.00126 1.88047 A25 1.94460 -0.00013 0.00068 -0.00389 -0.00321 1.94139 A26 1.93859 0.00042 -0.00177 0.00361 0.00184 1.94043 A27 1.93608 0.00024 -0.00168 0.00266 0.00099 1.93707 A28 1.88107 -0.00013 0.00083 -0.00010 0.00073 1.88180 A29 1.88082 -0.00005 0.00085 0.00020 0.00105 1.88187 A30 1.87999 -0.00038 0.00123 -0.00262 -0.00138 1.87861 D1 -3.09860 -0.00066 -0.02176 -0.06045 -0.08221 3.10238 D2 -0.95400 -0.00007 -0.01675 -0.05786 -0.07463 -1.02862 D3 1.06855 -0.00056 -0.01967 -0.06180 -0.08146 0.98709 D4 1.06855 -0.00081 -0.01998 -0.06715 -0.08713 0.98142 D5 -3.07003 -0.00022 -0.01497 -0.06456 -0.07955 3.13361 D6 -1.04748 -0.00071 -0.01789 -0.06850 -0.08638 -1.13387 D7 -0.97841 -0.00015 -0.02355 -0.05064 -0.07418 -1.05259 D8 1.16620 0.00045 -0.01854 -0.04805 -0.06660 1.09960 D9 -3.09444 -0.00004 -0.02145 -0.05199 -0.07343 3.11531 D10 -3.13534 -0.00011 0.00061 0.00175 0.00236 -3.13298 D11 -1.03792 -0.00009 0.00091 0.00145 0.00237 -1.03555 D12 1.05244 -0.00013 0.00021 0.00230 0.00251 1.05495 D13 -1.02313 0.00040 -0.00078 0.01038 0.00959 -1.01354 D14 1.07429 0.00042 -0.00048 0.01008 0.00960 1.08389 D15 -3.11854 0.00038 -0.00118 0.01093 0.00974 -3.10879 D16 1.01419 -0.00024 0.00044 -0.00117 -0.00074 1.01346 D17 3.11161 -0.00022 0.00074 -0.00147 -0.00073 3.11088 D18 -1.08121 -0.00026 0.00004 -0.00062 -0.00059 -1.08180 D19 0.98441 0.00053 0.03704 0.09173 0.12871 1.11312 D20 3.10067 0.00069 0.03271 0.09796 0.13065 -3.05187 D21 -1.16226 0.00027 0.03198 0.09117 0.12314 -1.03912 D22 -1.16158 0.00032 0.03187 0.09213 0.12400 -1.03758 D23 0.95468 0.00047 0.02754 0.09836 0.12594 1.08062 D24 2.97493 0.00006 0.02681 0.09157 0.11843 3.09337 D25 3.10072 0.00073 0.03241 0.09962 0.13200 -3.05047 D26 -1.06621 0.00088 0.02808 0.10585 0.13393 -0.93227 D27 0.95405 0.00047 0.02735 0.09905 0.12643 1.08048 D28 -3.10350 -0.00049 -0.02053 -0.05670 -0.07722 3.10246 D29 -1.00993 -0.00055 -0.02119 -0.05646 -0.07764 -1.08757 D30 1.09548 -0.00063 -0.02017 -0.05970 -0.07987 1.01561 D31 1.06662 -0.00035 -0.01890 -0.05632 -0.07521 0.99142 D32 -3.12299 -0.00042 -0.01956 -0.05607 -0.07562 3.08458 D33 -1.01758 -0.00049 -0.01854 -0.05932 -0.07785 -1.09543 D34 -0.96101 0.00017 -0.01586 -0.05237 -0.06825 -1.02926 D35 1.13256 0.00011 -0.01653 -0.05212 -0.06866 1.06391 D36 -3.04521 0.00003 -0.01551 -0.05537 -0.07089 -3.11610 Item Value Threshold Converged? Maximum Force 0.003531 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.219728 0.001800 NO RMS Displacement 0.060259 0.001200 NO Predicted change in Energy=-8.936434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078596 -0.003331 -0.052432 2 6 0 0.031577 0.036021 1.478110 3 6 0 1.469167 0.040090 2.023882 4 6 0 2.292972 1.275659 1.641600 5 1 0 3.288901 1.229022 2.096136 6 1 0 2.427030 1.358683 0.557448 7 1 0 1.809031 2.196520 1.990138 8 1 0 1.416837 -0.024408 3.118422 9 1 0 1.990192 -0.866345 1.685588 10 1 0 -0.505200 0.918139 1.857186 11 1 0 -0.487749 -0.840784 1.889222 12 6 0 -1.535184 -0.061106 -0.528712 13 1 0 -1.593986 -0.097387 -1.622221 14 1 0 -2.045725 -0.948606 -0.135512 15 1 0 -2.093899 0.820278 -0.191575 16 1 0 0.464505 -0.880016 -0.432174 17 1 0 0.409758 0.877191 -0.488439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535007 0.000000 3 C 2.590084 1.537709 0.000000 4 C 3.182749 2.584054 1.533436 0.000000 5 H 4.180320 3.523545 2.174906 1.095743 0.000000 6 H 2.916367 2.887083 2.192400 1.095559 1.768387 7 H 3.546065 2.844165 2.183309 1.097116 1.771244 8 H 3.505864 2.147841 1.097687 2.153785 2.474021 9 H 2.836440 2.166445 1.098879 2.163744 2.499151 10 H 2.162808 1.099982 2.167229 2.829145 3.814309 11 H 2.153777 1.098862 2.150254 3.503292 4.311612 12 C 1.533567 2.547844 3.943615 4.599127 5.641459 13 H 2.183916 3.503185 4.764019 5.257967 6.279182 14 H 2.184043 2.808639 4.242048 5.189390 6.179042 15 H 2.181545 2.814348 4.267597 4.776247 5.863039 16 H 1.098972 2.162345 2.808585 3.505818 4.337926 17 H 1.097229 2.172073 2.852165 2.870947 3.885007 6 7 8 9 10 6 H 0.000000 7 H 1.771015 0.000000 8 H 3.080912 2.521778 0.000000 9 H 2.532642 3.083296 1.758013 0.000000 10 H 3.237495 2.647188 2.484620 3.072590 0.000000 11 H 3.886800 3.809278 2.409326 2.486426 1.759301 12 C 4.346802 4.756602 4.692266 4.240261 2.777102 13 H 4.799965 5.467328 5.616412 4.937532 3.784577 14 H 5.080287 5.410116 4.840617 4.428521 3.135092 15 H 4.614077 4.678331 4.898453 4.800858 2.594410 16 H 3.137296 4.140100 3.774353 2.610138 3.068364 17 H 2.322735 3.137187 3.851823 3.203760 2.518091 11 12 13 14 15 11 H 0.000000 12 C 2.747985 0.000000 13 H 3.755880 1.095690 0.000000 14 H 2.557042 1.096774 1.771707 0.000000 15 H 3.109431 1.096659 1.771658 1.770428 0.000000 16 H 2.509424 2.163028 2.503219 2.528630 3.081285 17 H 3.067609 2.159820 2.500051 3.080177 2.521837 16 17 16 H 0.000000 17 H 1.758960 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996680 -0.360612 -0.341438 2 6 0 0.053501 0.703420 0.236920 3 6 0 -1.404375 0.605635 -0.242229 4 6 0 -2.127653 -0.680768 0.174256 5 1 0 -3.168976 -0.663473 -0.166330 6 1 0 -1.654471 -1.572434 -0.251515 7 1 0 -2.134484 -0.794635 1.265426 8 1 0 -1.953066 1.465897 0.162499 9 1 0 -1.436190 0.705804 -1.336070 10 1 0 0.080799 0.652855 1.335400 11 1 0 0.437020 1.696534 -0.035359 12 6 0 2.443260 -0.173851 0.132224 13 1 0 3.102920 -0.936172 -0.297021 14 1 0 2.831977 0.809302 -0.159706 15 1 0 2.511529 -0.247238 1.224293 16 1 0 0.963470 -0.315891 -1.438998 17 1 0 0.650991 -1.363496 -0.061021 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6555571 2.2654826 2.0913965 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.6732160445 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.41D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002354 0.001068 0.001605 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -197.770303420 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002378387 -0.000456947 0.001289439 2 6 0.002120722 -0.001108105 -0.000790247 3 6 -0.001306118 0.001836315 0.000106948 4 6 0.000175277 -0.001023721 0.000565599 5 1 0.000448473 0.000763935 -0.000238248 6 1 0.000259292 0.000133592 0.000068702 7 1 -0.000058955 0.000146212 -0.000119818 8 1 0.000965049 -0.000661122 0.000571581 9 1 -0.000049393 -0.000265342 -0.000175666 10 1 0.000014013 0.000235446 0.000162184 11 1 -0.001208111 0.000140568 0.000096446 12 6 0.001447458 0.000212457 -0.000844521 13 1 -0.000632797 0.000034155 -0.000274726 14 1 -0.000114859 -0.000036665 0.000005951 15 1 -0.000396278 0.000030765 -0.000077332 16 1 0.000590945 -0.000058237 -0.000141491 17 1 0.000123668 0.000076693 -0.000204803 ------------------------------------------------------------------- Cartesian Forces: Max 0.002378387 RMS 0.000749520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001864704 RMS 0.000413179 Search for a local minimum. Step number 4 out of a maximum of 92 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= -8.33D-04 DEPred=-8.94D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5134D+00 Trust test= 9.32D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00235 0.00237 0.00237 0.00303 0.03222 Eigenvalues --- 0.03311 0.03456 0.03986 0.04700 0.04772 Eigenvalues --- 0.05339 0.05396 0.05434 0.05480 0.08214 Eigenvalues --- 0.08621 0.08839 0.12117 0.12428 0.12670 Eigenvalues --- 0.14338 0.15974 0.16000 0.16000 0.16098 Eigenvalues --- 0.16269 0.20666 0.21932 0.22594 0.27901 Eigenvalues --- 0.28519 0.28522 0.30568 0.34092 0.34803 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34915 0.35209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.79312399D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30209 -0.30209 Iteration 1 RMS(Cart)= 0.01843732 RMS(Int)= 0.00020860 Iteration 2 RMS(Cart)= 0.00027370 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90074 0.00035 -0.00305 0.00218 -0.00086 2.89988 R2 2.89802 0.00007 -0.00285 0.00141 -0.00144 2.89658 R3 2.07676 0.00039 -0.00008 0.00157 0.00149 2.07825 R4 2.07346 0.00020 0.00084 0.00084 0.00168 2.07515 R5 2.90585 0.00068 -0.00457 0.00326 -0.00131 2.90454 R6 2.07866 0.00024 0.00005 0.00110 0.00115 2.07981 R7 2.07655 0.00049 -0.00031 0.00215 0.00184 2.07839 R8 2.89777 0.00039 -0.00351 0.00258 -0.00093 2.89685 R9 2.07433 0.00056 -0.00043 0.00234 0.00192 2.07624 R10 2.07658 0.00025 -0.00002 0.00113 0.00111 2.07769 R11 2.07065 0.00028 -0.00032 0.00124 0.00092 2.07157 R12 2.07031 -0.00003 0.00084 0.00009 0.00093 2.07124 R13 2.07325 0.00011 -0.00011 0.00065 0.00054 2.07379 R14 2.07055 0.00031 -0.00034 0.00129 0.00094 2.07150 R15 2.07260 0.00008 -0.00008 0.00060 0.00052 2.07312 R16 2.07239 0.00020 -0.00010 0.00098 0.00088 2.07326 A1 1.95930 0.00186 -0.00030 0.01119 0.01087 1.97017 A2 1.90659 -0.00064 0.00164 -0.00323 -0.00163 1.90496 A3 1.92165 -0.00051 -0.00035 -0.00278 -0.00315 1.91850 A4 1.90924 -0.00034 0.00043 0.00120 0.00162 1.91085 A5 1.90663 -0.00062 0.00225 -0.00386 -0.00161 1.90502 A6 1.85763 0.00014 -0.00386 -0.00326 -0.00713 1.85050 A7 2.00541 0.00037 -0.00679 0.00569 -0.00110 2.00431 A8 1.90620 0.00007 0.00237 -0.00384 -0.00146 1.90475 A9 1.89511 -0.00050 0.00353 -0.00144 0.00206 1.89717 A10 1.90898 -0.00041 0.00401 -0.00803 -0.00400 1.90498 A11 1.88721 0.00060 0.00130 0.00917 0.01048 1.89768 A12 1.85493 -0.00017 -0.00442 -0.00191 -0.00633 1.84860 A13 1.99973 0.00029 -0.00576 0.00476 -0.00100 1.99872 A14 1.88513 0.00059 0.00081 0.00966 0.01047 1.89560 A15 1.90903 -0.00042 0.00399 -0.00878 -0.00478 1.90425 A16 1.89815 -0.00038 0.00295 0.00063 0.00354 1.90169 A17 1.91046 0.00009 0.00203 -0.00401 -0.00198 1.90849 A18 1.85574 -0.00021 -0.00406 -0.00252 -0.00656 1.84918 A19 1.92899 0.00122 -0.00045 0.00939 0.00893 1.93792 A20 1.95358 0.00012 -0.00181 0.00171 -0.00010 1.95348 A21 1.93921 -0.00015 0.00150 -0.00202 -0.00052 1.93869 A22 1.87812 -0.00064 0.00109 -0.00409 -0.00300 1.87512 A23 1.88059 -0.00047 0.00009 -0.00232 -0.00224 1.87835 A24 1.88047 -0.00015 -0.00038 -0.00318 -0.00356 1.87691 A25 1.94139 0.00081 -0.00097 0.00654 0.00556 1.94695 A26 1.94043 -0.00012 0.00056 -0.00097 -0.00041 1.94001 A27 1.93707 0.00033 0.00030 0.00261 0.00290 1.93997 A28 1.88180 -0.00034 0.00022 -0.00254 -0.00232 1.87948 A29 1.88187 -0.00052 0.00032 -0.00333 -0.00302 1.87884 A30 1.87861 -0.00022 -0.00042 -0.00280 -0.00321 1.87540 D1 3.10238 0.00031 -0.02483 0.01635 -0.00848 3.09389 D2 -1.02862 0.00010 -0.02254 0.00687 -0.01568 -1.04430 D3 0.98709 -0.00034 -0.02461 0.00174 -0.02286 0.96423 D4 0.98142 -0.00005 -0.02632 0.00969 -0.01664 0.96478 D5 3.13361 -0.00027 -0.02403 0.00020 -0.02383 3.10977 D6 -1.13387 -0.00071 -0.02610 -0.00493 -0.03101 -1.16488 D7 -1.05259 0.00044 -0.02241 0.01711 -0.00531 -1.05790 D8 1.09960 0.00022 -0.02012 0.00762 -0.01251 1.08709 D9 3.11531 -0.00022 -0.02218 0.00249 -0.01969 3.09562 D10 -3.13298 -0.00000 0.00071 -0.00764 -0.00693 -3.13991 D11 -1.03555 0.00003 0.00072 -0.00711 -0.00640 -1.04195 D12 1.05495 -0.00010 0.00076 -0.00954 -0.00879 1.04616 D13 -1.01354 0.00020 0.00290 -0.00349 -0.00058 -1.01411 D14 1.08389 0.00023 0.00290 -0.00296 -0.00005 1.08384 D15 -3.10879 0.00009 0.00294 -0.00539 -0.00244 -3.11124 D16 1.01346 -0.00017 -0.00022 -0.00890 -0.00912 1.00434 D17 3.11088 -0.00013 -0.00022 -0.00837 -0.00859 3.10229 D18 -1.08180 -0.00027 -0.00018 -0.01080 -0.01099 -1.09279 D19 1.11312 0.00008 0.03888 -0.00701 0.03185 1.14497 D20 -3.05187 0.00022 0.03947 0.00402 0.04349 -3.00837 D21 -1.03912 0.00007 0.03720 0.00167 0.03885 -1.00026 D22 -1.03758 0.00004 0.03746 0.00024 0.03769 -0.99989 D23 1.08062 0.00017 0.03804 0.01127 0.04933 1.12995 D24 3.09337 0.00003 0.03578 0.00892 0.04469 3.13806 D25 -3.05047 0.00013 0.03988 0.00176 0.04164 -3.00883 D26 -0.93227 0.00027 0.04046 0.01279 0.05328 -0.87899 D27 1.08048 0.00012 0.03819 0.01044 0.04864 1.12912 D28 3.10246 0.00026 -0.02333 0.00939 -0.01394 3.08851 D29 -1.08757 0.00035 -0.02345 0.01174 -0.01171 -1.09928 D30 1.01561 0.00014 -0.02413 0.00745 -0.01669 0.99893 D31 0.99142 -0.00042 -0.02272 -0.00670 -0.02942 0.96200 D32 3.08458 -0.00033 -0.02284 -0.00435 -0.02719 3.05739 D33 -1.09543 -0.00054 -0.02352 -0.00864 -0.03216 -1.12759 D34 -1.02926 -0.00001 -0.02062 -0.00185 -0.02247 -1.05172 D35 1.06391 0.00008 -0.02074 0.00050 -0.02024 1.04367 D36 -3.11610 -0.00013 -0.02141 -0.00379 -0.02521 -3.14131 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.065871 0.001800 NO RMS Displacement 0.018445 0.001200 NO Predicted change in Energy=-9.196507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084751 -0.010172 -0.049047 2 6 0 0.032803 0.045154 1.479993 3 6 0 1.472734 0.037261 2.017542 4 6 0 2.294708 1.278758 1.652903 5 1 0 3.291044 1.238716 2.108349 6 1 0 2.432334 1.374871 0.569783 7 1 0 1.804344 2.194613 2.006519 8 1 0 1.438092 -0.059265 3.111446 9 1 0 1.988741 -0.861783 1.651088 10 1 0 -0.485512 0.943032 1.849400 11 1 0 -0.508082 -0.812272 1.906495 12 6 0 -1.537882 -0.067411 -0.533423 13 1 0 -1.596423 -0.107994 -1.627295 14 1 0 -2.052080 -0.952623 -0.139068 15 1 0 -2.100468 0.814513 -0.202682 16 1 0 0.460855 -0.889552 -0.421174 17 1 0 0.409174 0.863772 -0.494163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534550 0.000000 3 C 2.588204 1.537018 0.000000 4 C 3.196842 2.582226 1.532944 0.000000 5 H 4.196436 3.526409 2.181282 1.096230 0.000000 6 H 2.938879 2.890394 2.192268 1.096050 1.767231 7 H 3.557402 2.834742 2.182718 1.097402 1.770420 8 H 3.508586 2.155778 1.098701 2.156721 2.474751 9 H 2.813373 2.162753 1.099468 2.162298 2.513399 10 H 2.161783 1.100589 2.164121 2.807302 3.796954 11 H 2.155625 1.099837 2.158164 3.506045 4.322113 12 C 1.532803 2.556084 3.947428 4.613127 5.657160 13 H 2.187599 3.511847 4.767144 5.274816 6.297301 14 H 2.183278 2.821995 4.249136 5.204305 6.196921 15 H 2.183305 2.823854 4.278000 4.793359 5.881259 16 H 1.099762 2.161329 2.798253 3.516587 4.351780 17 H 1.098120 2.170042 2.850078 2.887446 3.901132 6 7 8 9 10 6 H 0.000000 7 H 1.769339 0.000000 8 H 3.083069 2.536725 0.000000 9 H 2.523611 3.082514 1.754962 0.000000 10 H 3.215234 2.614303 2.509504 3.068975 0.000000 11 H 3.900826 3.794559 2.409672 2.510341 1.756377 12 C 4.365760 4.768494 4.705482 4.223764 2.793980 13 H 4.822544 5.483778 5.627284 4.916238 3.798183 14 H 5.101928 5.420392 4.852343 4.420537 3.162539 15 H 4.632170 4.693911 4.926290 4.792500 2.614506 16 H 3.161699 4.148583 3.758161 2.574778 3.067488 17 H 2.342303 3.157697 3.861488 3.174063 2.509788 11 12 13 14 15 11 H 0.000000 12 C 2.751092 0.000000 13 H 3.764063 1.096189 0.000000 14 H 2.566701 1.097049 1.770831 0.000000 15 H 3.103345 1.097124 1.770481 1.768943 0.000000 16 H 2.522471 2.164132 2.509573 2.529507 3.084145 17 H 3.068166 2.158627 2.500147 3.079473 2.526992 16 17 16 H 0.000000 17 H 1.755604 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001640 -0.352468 -0.341930 2 6 0 0.049525 0.697496 0.246198 3 6 0 -1.402328 0.602072 -0.249223 4 6 0 -2.136610 -0.674959 0.174972 5 1 0 -3.179680 -0.659430 -0.161902 6 1 0 -1.669620 -1.573833 -0.243683 7 1 0 -2.141764 -0.783018 1.267029 8 1 0 -1.957894 1.473722 0.123222 9 1 0 -1.414404 0.682051 -1.345711 10 1 0 0.062080 0.621161 1.344065 11 1 0 0.438549 1.698510 0.008980 12 6 0 2.449161 -0.175331 0.130077 13 1 0 3.110001 -0.934668 -0.303893 14 1 0 2.840699 0.809175 -0.154459 15 1 0 2.522192 -0.255506 1.221827 16 1 0 0.964562 -0.298337 -1.439733 17 1 0 0.656952 -1.360685 -0.076304 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7255195 2.2529029 2.0851530 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5600434298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.45D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001421 0.000533 0.000231 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. 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) = -197.770391898 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081193 0.000066856 -0.000439796 2 6 -0.000318656 0.000123340 0.000321993 3 6 0.000121369 -0.000407977 0.000153593 4 6 0.000195140 0.000237898 -0.000085149 5 1 -0.000041056 0.000049263 -0.000094061 6 1 0.000046647 -0.000036772 0.000213133 7 1 -0.000030291 0.000014318 0.000059787 8 1 0.000072493 0.000175992 -0.000145954 9 1 0.000081258 -0.000133788 -0.000017607 10 1 -0.000085868 0.000071091 0.000032284 11 1 0.000049192 0.000021383 -0.000189956 12 6 0.000134337 -0.000028595 0.000002340 13 1 0.000090289 0.000012138 0.000070042 14 1 -0.000037561 -0.000034756 0.000006276 15 1 0.000019598 0.000010255 -0.000002076 16 1 -0.000088015 -0.000114715 0.000053170 17 1 -0.000127683 -0.000025933 0.000061980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439796 RMS 0.000140919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000447266 RMS 0.000095917 Search for a local minimum. Step number 5 out of a maximum of 92 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 4 5 DE= -8.85D-05 DEPred=-9.20D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8764D-01 Trust test= 9.62D-01 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00232 0.00237 0.00237 0.00284 0.03224 Eigenvalues --- 0.03386 0.03704 0.04121 0.04688 0.04783 Eigenvalues --- 0.05351 0.05365 0.05424 0.05458 0.08347 Eigenvalues --- 0.08627 0.08838 0.12202 0.12431 0.12811 Eigenvalues --- 0.14153 0.15999 0.16000 0.16010 0.16080 Eigenvalues --- 0.16573 0.21176 0.21881 0.22054 0.28033 Eigenvalues --- 0.28519 0.28543 0.30656 0.33918 0.34806 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.35129 0.35303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-4.59483927D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97714 0.03629 -0.01343 Iteration 1 RMS(Cart)= 0.00273810 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89988 0.00026 -0.00012 0.00101 0.00090 2.90078 R2 2.89658 -0.00022 -0.00009 -0.00047 -0.00057 2.89601 R3 2.07825 0.00003 -0.00004 0.00008 0.00005 2.07829 R4 2.07515 -0.00010 -0.00000 -0.00026 -0.00026 2.07488 R5 2.90454 0.00045 -0.00017 0.00153 0.00136 2.90590 R6 2.07981 0.00011 -0.00002 0.00028 0.00026 2.08007 R7 2.07839 -0.00011 -0.00006 -0.00025 -0.00030 2.07809 R8 2.89685 0.00028 -0.00013 0.00116 0.00103 2.89787 R9 2.07624 -0.00016 -0.00006 -0.00037 -0.00043 2.07581 R10 2.07769 0.00015 -0.00003 0.00041 0.00038 2.07807 R11 2.07157 -0.00008 -0.00004 -0.00018 -0.00022 2.07136 R12 2.07124 -0.00021 0.00002 -0.00055 -0.00053 2.07070 R13 2.07379 0.00004 -0.00002 0.00011 0.00010 2.07389 R14 2.07150 -0.00008 -0.00004 -0.00018 -0.00022 2.07128 R15 2.07312 0.00005 -0.00002 0.00013 0.00012 2.07324 R16 2.07326 -0.00000 -0.00002 0.00001 -0.00002 2.07325 A1 1.97017 0.00012 -0.00026 0.00039 0.00013 1.97030 A2 1.90496 -0.00006 0.00011 -0.00072 -0.00060 1.90436 A3 1.91850 -0.00002 0.00006 0.00018 0.00024 1.91874 A4 1.91085 -0.00007 -0.00002 -0.00067 -0.00069 1.91016 A5 1.90502 -0.00007 0.00014 -0.00039 -0.00025 1.90477 A6 1.85050 0.00009 -0.00001 0.00126 0.00125 1.85175 A7 2.00431 0.00000 -0.00028 0.00009 -0.00018 2.00413 A8 1.90475 0.00003 0.00014 0.00059 0.00073 1.90548 A9 1.89717 -0.00013 0.00011 -0.00183 -0.00172 1.89546 A10 1.90498 0.00002 0.00027 0.00054 0.00081 1.90579 A11 1.89768 0.00006 -0.00018 0.00006 -0.00012 1.89756 A12 1.84860 0.00002 -0.00005 0.00057 0.00052 1.84912 A13 1.99872 0.00004 -0.00023 0.00018 -0.00005 1.99868 A14 1.89560 0.00006 -0.00020 0.00006 -0.00015 1.89545 A15 1.90425 -0.00000 0.00029 0.00046 0.00074 1.90499 A16 1.90169 -0.00016 0.00005 -0.00196 -0.00190 1.89979 A17 1.90849 0.00004 0.00014 0.00076 0.00090 1.90938 A18 1.84918 0.00003 -0.00003 0.00052 0.00049 1.84967 A19 1.93792 0.00010 -0.00022 0.00057 0.00035 1.93827 A20 1.95348 0.00003 -0.00008 0.00028 0.00020 1.95368 A21 1.93869 -0.00007 0.00008 -0.00053 -0.00045 1.93824 A22 1.87512 -0.00008 0.00012 -0.00067 -0.00055 1.87457 A23 1.87835 -0.00002 0.00006 -0.00009 -0.00003 1.87832 A24 1.87691 0.00004 0.00006 0.00041 0.00048 1.87739 A25 1.94695 -0.00013 -0.00017 -0.00082 -0.00099 1.94596 A26 1.94001 0.00006 0.00003 0.00038 0.00042 1.94043 A27 1.93997 -0.00001 -0.00005 -0.00002 -0.00007 1.93990 A28 1.87948 0.00004 0.00006 0.00019 0.00026 1.87974 A29 1.87884 0.00005 0.00008 0.00005 0.00014 1.87898 A30 1.87540 0.00000 0.00005 0.00025 0.00030 1.87571 D1 3.09389 -0.00004 -0.00091 0.00095 0.00004 3.09393 D2 -1.04430 0.00002 -0.00064 0.00218 0.00154 -1.04276 D3 0.96423 -0.00001 -0.00057 0.00219 0.00162 0.96586 D4 0.96478 0.00001 -0.00079 0.00205 0.00126 0.96605 D5 3.10977 0.00007 -0.00052 0.00329 0.00277 3.11254 D6 -1.16488 0.00004 -0.00045 0.00330 0.00285 -1.16203 D7 -1.05790 -0.00005 -0.00087 0.00084 -0.00003 -1.05793 D8 1.08709 0.00001 -0.00061 0.00208 0.00147 1.08856 D9 3.09562 -0.00002 -0.00054 0.00209 0.00156 3.09718 D10 -3.13991 0.00001 0.00019 0.00013 0.00032 -3.13959 D11 -1.04195 0.00001 0.00018 0.00008 0.00025 -1.04170 D12 1.04616 0.00004 0.00023 0.00063 0.00087 1.04702 D13 -1.01411 -0.00003 0.00014 -0.00100 -0.00086 -1.01498 D14 1.08384 -0.00003 0.00013 -0.00106 -0.00093 1.08292 D15 -3.11124 -0.00000 0.00019 -0.00050 -0.00032 -3.11155 D16 1.00434 -0.00000 0.00020 -0.00009 0.00011 1.00445 D17 3.10229 -0.00001 0.00019 -0.00014 0.00005 3.10234 D18 -1.09279 0.00003 0.00024 0.00041 0.00066 -1.09213 D19 1.14497 0.00014 0.00100 0.00435 0.00536 1.15033 D20 -3.00837 0.00000 0.00076 0.00199 0.00275 -3.00562 D21 -1.00026 0.00006 0.00077 0.00288 0.00364 -0.99662 D22 -0.99989 0.00008 0.00080 0.00309 0.00389 -0.99600 D23 1.12995 -0.00006 0.00056 0.00072 0.00129 1.13123 D24 3.13806 0.00000 0.00057 0.00161 0.00218 3.14024 D25 -3.00883 0.00001 0.00082 0.00208 0.00290 -3.00593 D26 -0.87899 -0.00012 0.00058 -0.00028 0.00030 -0.87869 D27 1.12912 -0.00006 0.00059 0.00061 0.00119 1.13031 D28 3.08851 -0.00002 -0.00072 0.00025 -0.00047 3.08804 D29 -1.09928 -0.00004 -0.00077 -0.00002 -0.00080 -1.10008 D30 0.99893 -0.00002 -0.00069 0.00033 -0.00036 0.99857 D31 0.96200 0.00000 -0.00034 0.00152 0.00118 0.96318 D32 3.05739 -0.00002 -0.00039 0.00125 0.00085 3.05825 D33 -1.12759 0.00000 -0.00031 0.00160 0.00129 -1.12630 D34 -1.05172 0.00004 -0.00040 0.00156 0.00116 -1.05056 D35 1.04367 0.00002 -0.00046 0.00129 0.00083 1.04450 D36 -3.14131 0.00004 -0.00038 0.00165 0.00127 -3.14004 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.009850 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-2.293288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085615 -0.011854 -0.049934 2 6 0 0.032867 0.045990 1.479418 3 6 0 1.473839 0.036801 2.016215 4 6 0 2.295401 1.280215 1.654914 5 1 0 3.291882 1.239617 2.109716 6 1 0 2.432994 1.379620 0.572373 7 1 0 1.804383 2.194538 2.011732 8 1 0 1.439742 -0.060592 3.109829 9 1 0 1.990114 -0.861714 1.648242 10 1 0 -0.485059 0.944409 1.848458 11 1 0 -0.508125 -0.811205 1.905833 12 6 0 -1.538742 -0.067643 -0.533538 13 1 0 -1.596680 -0.110346 -1.627245 14 1 0 -2.054659 -0.951141 -0.137415 15 1 0 -2.099508 0.816187 -0.204833 16 1 0 0.457526 -0.893626 -0.420076 17 1 0 0.409269 0.860363 -0.497022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535025 0.000000 3 C 2.589060 1.537737 0.000000 4 C 3.200810 2.583248 1.533487 0.000000 5 H 4.199733 3.527492 2.181924 1.096115 0.000000 6 H 2.943953 2.891697 2.192675 1.095768 1.766554 7 H 3.562404 2.835116 2.182913 1.097453 1.770347 8 H 3.509015 2.156129 1.098471 2.155619 2.474105 9 H 2.813310 2.164080 1.099669 2.163586 2.514587 10 H 2.162842 1.100724 2.165451 2.807345 3.797459 11 H 2.154647 1.099676 2.158583 3.506673 4.322904 12 C 1.532503 2.556337 3.948138 4.615918 5.659563 13 H 2.186533 3.511584 4.767026 5.277738 6.299628 14 H 2.183357 2.822443 4.250229 5.207150 6.199558 15 H 2.182982 2.824346 4.278937 4.794706 5.882475 16 H 1.099786 2.161317 2.798946 3.522634 4.357080 17 H 1.097980 2.170529 2.850951 2.892161 3.904917 6 7 8 9 10 6 H 0.000000 7 H 1.769462 0.000000 8 H 3.082117 2.534639 0.000000 9 H 2.525314 3.083390 1.755261 0.000000 10 H 3.214473 2.613624 2.511164 3.070611 0.000000 11 H 3.902309 3.793864 2.409815 2.511992 1.756703 12 C 4.369473 4.772038 4.705904 4.224161 2.794351 13 H 4.826654 5.488339 5.626917 4.915125 3.798515 14 H 5.106396 5.422761 4.852680 4.422303 3.162347 15 H 4.633042 4.696102 4.927678 4.793146 2.615127 16 H 3.170974 4.155053 3.757515 2.574448 3.068075 17 H 2.347061 3.165472 3.862564 3.172818 2.511605 11 12 13 14 15 11 H 0.000000 12 C 2.750561 0.000000 13 H 3.762818 1.096073 0.000000 14 H 2.566362 1.097111 1.770953 0.000000 15 H 3.104161 1.097114 1.770467 1.769181 0.000000 16 H 2.519748 2.163379 2.508096 2.528691 3.083538 17 H 3.067485 2.158072 2.498702 3.079254 2.526121 16 17 16 H 0.000000 17 H 1.756338 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003164 -0.351515 -0.343321 2 6 0 0.049646 0.696292 0.247615 3 6 0 -1.402224 0.601721 -0.250144 4 6 0 -2.138848 -0.674257 0.175117 5 1 0 -3.181460 -0.658230 -0.162776 6 1 0 -1.672971 -1.574158 -0.241830 7 1 0 -2.145228 -0.780335 1.267413 8 1 0 -1.957781 1.473094 0.122286 9 1 0 -1.413477 0.681683 -1.346844 10 1 0 0.061657 0.617734 1.345467 11 1 0 0.439041 1.697379 0.012068 12 6 0 2.449844 -0.175633 0.130753 13 1 0 3.110528 -0.933366 -0.305953 14 1 0 2.841702 0.810055 -0.149459 15 1 0 2.521801 -0.260552 1.222207 16 1 0 0.967812 -0.292172 -1.440935 17 1 0 0.658883 -1.360779 -0.081757 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7310316 2.2501001 2.0836158 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5171313908 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.46D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000592 0.000111 0.000088 Ang= -0.07 deg. 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) = -197.770394239 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023097 0.000027473 -0.000088710 2 6 -0.000004908 -0.000014882 0.000081490 3 6 -0.000006213 -0.000048178 0.000056257 4 6 -0.000000486 0.000020545 -0.000043514 5 1 0.000005006 0.000002122 -0.000010317 6 1 0.000006194 0.000007659 0.000008016 7 1 -0.000010810 -0.000021567 0.000014997 8 1 0.000018323 0.000024318 -0.000010407 9 1 -0.000019939 0.000019883 -0.000008653 10 1 0.000023853 -0.000009410 -0.000007358 11 1 0.000001404 0.000000670 -0.000028279 12 6 0.000053007 0.000008040 0.000009837 13 1 -0.000000310 -0.000002625 -0.000007651 14 1 -0.000014588 0.000005809 -0.000004629 15 1 -0.000018332 -0.000003122 -0.000005903 16 1 -0.000001898 -0.000008539 0.000034191 17 1 -0.000007210 -0.000008198 0.000010634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088710 RMS 0.000025655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064278 RMS 0.000019704 Search for a local minimum. Step number 6 out of a maximum of 92 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 4 5 6 DE= -2.34D-06 DEPred=-2.29D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5367D-02 Trust test= 1.02D+00 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00237 0.00237 0.00286 0.03224 Eigenvalues --- 0.03366 0.03791 0.04192 0.04690 0.04883 Eigenvalues --- 0.05356 0.05385 0.05437 0.05458 0.08372 Eigenvalues --- 0.08622 0.08769 0.12181 0.12402 0.12562 Eigenvalues --- 0.14002 0.15609 0.16001 0.16009 0.16214 Eigenvalues --- 0.16677 0.20953 0.21895 0.21997 0.27950 Eigenvalues --- 0.28379 0.28659 0.31125 0.33924 0.34776 Eigenvalues --- 0.34808 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34835 0.35283 0.35803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.56302511D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25784 -0.24461 -0.02215 0.00892 Iteration 1 RMS(Cart)= 0.00105738 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90078 0.00005 0.00031 -0.00008 0.00023 2.90100 R2 2.89601 -0.00002 -0.00008 -0.00002 -0.00010 2.89591 R3 2.07829 -0.00001 0.00003 -0.00005 -0.00002 2.07827 R4 2.07488 -0.00001 -0.00007 0.00001 -0.00006 2.07482 R5 2.90590 -0.00001 0.00047 -0.00042 0.00005 2.90595 R6 2.08007 -0.00002 0.00008 -0.00013 -0.00005 2.08001 R7 2.07809 -0.00001 -0.00004 -0.00002 -0.00006 2.07802 R8 2.89787 0.00001 0.00036 -0.00026 0.00010 2.89797 R9 2.07581 -0.00001 -0.00007 0.00000 -0.00007 2.07574 R10 2.07807 -0.00002 0.00011 -0.00017 -0.00005 2.07802 R11 2.07136 0.00000 -0.00003 0.00002 -0.00002 2.07134 R12 2.07070 -0.00001 -0.00015 0.00010 -0.00005 2.07065 R13 2.07389 -0.00001 0.00004 -0.00006 -0.00002 2.07386 R14 2.07128 0.00001 -0.00003 0.00004 0.00001 2.07128 R15 2.07324 0.00000 0.00004 -0.00003 0.00001 2.07324 R16 2.07325 0.00001 0.00001 0.00000 0.00001 2.07326 A1 1.97030 0.00006 0.00019 0.00010 0.00028 1.97058 A2 1.90436 -0.00005 -0.00023 -0.00021 -0.00043 1.90392 A3 1.91874 -0.00001 0.00003 -0.00001 0.00002 1.91876 A4 1.91016 -0.00000 -0.00017 0.00015 -0.00002 1.91014 A5 1.90477 -0.00002 -0.00015 0.00015 -0.00001 1.90476 A6 1.85175 0.00002 0.00034 -0.00019 0.00015 1.85190 A7 2.00413 -0.00006 0.00014 -0.00049 -0.00035 2.00378 A8 1.90548 0.00002 0.00010 -0.00001 0.00009 1.90557 A9 1.89546 0.00000 -0.00052 0.00039 -0.00013 1.89533 A10 1.90579 0.00000 0.00004 -0.00007 -0.00003 1.90576 A11 1.89756 0.00004 0.00007 0.00020 0.00026 1.89782 A12 1.84912 -0.00000 0.00018 0.00002 0.00020 1.84932 A13 1.99868 -0.00006 0.00014 -0.00049 -0.00034 1.99833 A14 1.89545 0.00004 0.00008 0.00026 0.00033 1.89578 A15 1.90499 0.00000 0.00001 -0.00007 -0.00006 1.90493 A16 1.89979 -0.00000 -0.00053 0.00037 -0.00016 1.89963 A17 1.90938 0.00002 0.00015 -0.00007 0.00007 1.90946 A18 1.84967 -0.00000 0.00016 0.00005 0.00021 1.84988 A19 1.93827 0.00001 0.00022 -0.00015 0.00007 1.93834 A20 1.95368 0.00002 0.00010 0.00007 0.00017 1.95385 A21 1.93824 -0.00004 -0.00017 -0.00013 -0.00030 1.93794 A22 1.87457 -0.00001 -0.00021 0.00015 -0.00007 1.87450 A23 1.87832 0.00001 -0.00004 0.00006 0.00002 1.87834 A24 1.87739 0.00001 0.00009 0.00002 0.00011 1.87750 A25 1.94596 -0.00001 -0.00015 0.00002 -0.00014 1.94582 A26 1.94043 0.00002 0.00009 0.00007 0.00015 1.94058 A27 1.93990 0.00002 0.00001 0.00014 0.00016 1.94006 A28 1.87974 -0.00001 0.00003 -0.00008 -0.00005 1.87968 A29 1.87898 -0.00001 -0.00001 -0.00003 -0.00004 1.87894 A30 1.87571 -0.00002 0.00005 -0.00014 -0.00009 1.87562 D1 3.09393 0.00001 0.00063 0.00023 0.00086 3.09479 D2 -1.04276 -0.00001 0.00086 -0.00022 0.00064 -1.04212 D3 0.96586 0.00000 0.00084 0.00001 0.00085 0.96671 D4 0.96605 0.00001 0.00088 0.00012 0.00100 0.96704 D5 3.11254 -0.00001 0.00111 -0.00033 0.00078 3.11332 D6 -1.16203 -0.00000 0.00109 -0.00010 0.00099 -1.16103 D7 -1.05793 0.00002 0.00058 0.00047 0.00106 -1.05688 D8 1.08856 -0.00000 0.00081 0.00003 0.00084 1.08940 D9 3.09718 0.00001 0.00080 0.00026 0.00105 3.09823 D10 -3.13959 0.00001 -0.00003 0.00078 0.00075 -3.13884 D11 -1.04170 0.00001 -0.00004 0.00073 0.00069 -1.04101 D12 1.04702 0.00001 0.00008 0.00070 0.00078 1.04780 D13 -1.01498 -0.00001 -0.00032 0.00069 0.00037 -1.01461 D14 1.08292 -0.00001 -0.00033 0.00064 0.00031 1.08323 D15 -3.11155 -0.00001 -0.00020 0.00061 0.00041 -3.11114 D16 1.00445 0.00000 -0.00009 0.00062 0.00053 1.00498 D17 3.10234 -0.00000 -0.00010 0.00057 0.00047 3.10281 D18 -1.09213 0.00000 0.00003 0.00054 0.00057 -1.09156 D19 1.15033 -0.00000 0.00065 -0.00028 0.00037 1.15070 D20 -3.00562 -0.00001 0.00012 0.00006 0.00018 -3.00545 D21 -0.99662 0.00001 0.00036 0.00022 0.00057 -0.99605 D22 -0.99600 0.00001 0.00040 0.00013 0.00053 -0.99547 D23 1.13123 -0.00000 -0.00014 0.00047 0.00033 1.13157 D24 3.14024 0.00002 0.00010 0.00063 0.00073 3.14096 D25 -3.00593 -0.00001 0.00012 0.00004 0.00016 -3.00576 D26 -0.87869 -0.00002 -0.00041 0.00038 -0.00003 -0.87872 D27 1.13031 -0.00000 -0.00018 0.00054 0.00037 1.13068 D28 3.08804 0.00001 0.00038 0.00063 0.00102 3.08906 D29 -1.10008 0.00002 0.00033 0.00076 0.00110 -1.09898 D30 0.99857 0.00002 0.00040 0.00075 0.00115 0.99971 D31 0.96318 -0.00000 0.00059 0.00035 0.00094 0.96412 D32 3.05825 0.00000 0.00053 0.00049 0.00102 3.05927 D33 -1.12630 0.00000 0.00060 0.00047 0.00107 -1.12523 D34 -1.05056 -0.00001 0.00061 0.00013 0.00074 -1.04982 D35 1.04450 -0.00001 0.00056 0.00026 0.00082 1.04533 D36 -3.14004 -0.00001 0.00063 0.00024 0.00087 -3.13917 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003685 0.001800 NO RMS Displacement 0.001057 0.001200 YES Predicted change in Energy=-1.257945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085523 -0.012385 -0.049632 2 6 0 0.032867 0.045611 1.479843 3 6 0 1.474017 0.036593 2.016236 4 6 0 2.294816 1.280524 1.654761 5 1 0 3.291891 1.239941 2.108242 6 1 0 2.431044 1.380926 0.572166 7 1 0 1.803830 2.194263 2.013078 8 1 0 1.440612 -0.060886 3.109825 9 1 0 1.990376 -0.861600 1.647683 10 1 0 -0.484944 0.944082 1.848832 11 1 0 -0.508087 -0.811616 1.906158 12 6 0 -1.538461 -0.067169 -0.533757 13 1 0 -1.595853 -0.110746 -1.627462 14 1 0 -2.055521 -0.949813 -0.137211 15 1 0 -2.098630 0.817450 -0.206141 16 1 0 0.456981 -0.894807 -0.419125 17 1 0 0.410214 0.859251 -0.496827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535146 0.000000 3 C 2.588894 1.537761 0.000000 4 C 3.200404 2.583025 1.533538 0.000000 5 H 4.199008 3.527399 2.182013 1.096107 0.000000 6 H 2.942968 2.891054 2.192822 1.095743 1.766484 7 H 3.562825 2.835022 2.182733 1.097442 1.770343 8 H 3.509075 2.156370 1.098434 2.155517 2.474380 9 H 2.812721 2.164034 1.099641 2.163661 2.514465 10 H 2.162991 1.100695 2.165430 2.806764 3.797277 11 H 2.154633 1.099643 2.158775 3.506638 4.323142 12 C 1.532451 2.556634 3.948196 4.615181 5.658710 13 H 2.186394 3.511769 4.766796 5.276924 6.298403 14 H 2.183422 2.822605 4.250643 5.206823 6.199347 15 H 2.183053 2.825165 4.279311 4.793721 5.881546 16 H 1.099775 2.161097 2.798723 3.522883 4.356771 17 H 1.097948 2.170627 2.850250 2.891112 3.903251 6 7 8 9 10 6 H 0.000000 7 H 1.769504 0.000000 8 H 3.082125 2.533866 0.000000 9 H 2.525836 3.083280 1.755347 0.000000 10 H 3.213051 2.613124 2.511540 3.070531 0.000000 11 H 3.901957 3.793639 2.410360 2.512295 1.756786 12 C 4.367724 4.771934 4.706443 4.224037 2.794504 13 H 4.824868 5.488574 5.627122 4.914407 3.798868 14 H 5.105372 5.422504 4.853492 4.422998 3.161948 15 H 4.630466 4.695715 4.928828 4.793312 2.615900 16 H 3.171521 4.155956 3.757186 2.573732 3.067958 17 H 2.344919 3.166077 3.862164 3.171303 2.512094 11 12 13 14 15 11 H 0.000000 12 C 2.751192 0.000000 13 H 3.763101 1.096077 0.000000 14 H 2.566907 1.097114 1.770925 0.000000 15 H 3.105720 1.097120 1.770448 1.769132 0.000000 16 H 2.518972 2.163311 2.507780 2.528868 3.083559 17 H 3.067476 2.157997 2.498707 3.079267 2.525973 16 17 16 H 0.000000 17 H 1.756401 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003106 -0.350783 -0.343791 2 6 0 0.049427 0.696637 0.247883 3 6 0 -1.402367 0.601737 -0.250112 4 6 0 -2.138292 -0.674715 0.175117 5 1 0 -3.180639 -0.659788 -0.163619 6 1 0 -1.671400 -1.574499 -0.240879 7 1 0 -2.145440 -0.779960 1.267477 8 1 0 -1.958552 1.472647 0.122353 9 1 0 -1.413391 0.681657 -1.346790 10 1 0 0.061315 0.617372 1.345657 11 1 0 0.438766 1.697824 0.012822 12 6 0 2.449658 -0.176054 0.130935 13 1 0 3.110193 -0.933155 -0.307100 14 1 0 2.841926 0.810026 -0.147328 15 1 0 2.521516 -0.263031 1.222239 16 1 0 0.968099 -0.289766 -1.441315 17 1 0 0.658415 -1.360255 -0.083708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7263717 2.2504810 2.0839295 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5198420561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.46D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000250 0.000012 -0.000045 Ang= -0.03 deg. 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) = -197.770394392 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011299 -0.000004410 -0.000007787 2 6 0.000006680 -0.000000431 0.000013978 3 6 -0.000003222 -0.000002192 -0.000004773 4 6 -0.000002891 0.000001939 -0.000002545 5 1 0.000007063 0.000000407 0.000001226 6 1 -0.000000202 0.000003254 -0.000002804 7 1 -0.000001198 -0.000002979 0.000001676 8 1 0.000002065 0.000002994 0.000004666 9 1 -0.000007518 0.000004776 0.000000574 10 1 0.000005879 -0.000004015 0.000000833 11 1 -0.000003543 -0.000003377 -0.000005361 12 6 0.000019738 0.000007857 0.000005010 13 1 -0.000005343 -0.000000638 -0.000007370 14 1 -0.000003309 0.000000711 -0.000001756 15 1 -0.000006327 -0.000000544 -0.000001371 16 1 0.000004328 -0.000000975 0.000003873 17 1 -0.000000901 -0.000002378 0.000001930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019738 RMS 0.000005365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014165 RMS 0.000004208 Search for a local minimum. Step number 7 out of a maximum of 92 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 4 5 6 7 DE= -1.54D-07 DEPred=-1.26D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.65D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00237 0.00239 0.00284 0.03228 Eigenvalues --- 0.03447 0.03781 0.04127 0.04690 0.04778 Eigenvalues --- 0.05353 0.05368 0.05443 0.05498 0.08234 Eigenvalues --- 0.08629 0.08776 0.11644 0.12309 0.12440 Eigenvalues --- 0.13966 0.15619 0.16004 0.16024 0.16263 Eigenvalues --- 0.16740 0.19920 0.21996 0.22118 0.27828 Eigenvalues --- 0.28489 0.28771 0.30976 0.33750 0.34762 Eigenvalues --- 0.34811 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34820 0.34828 0.35270 0.36006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.76839050D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19462 -0.15708 -0.02959 -0.01172 0.00377 Iteration 1 RMS(Cart)= 0.00033355 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90100 0.00001 0.00011 -0.00007 0.00004 2.90104 R2 2.89591 -0.00000 -0.00002 -0.00001 -0.00003 2.89589 R3 2.07827 0.00000 0.00001 -0.00001 0.00001 2.07828 R4 2.07482 -0.00000 -0.00002 0.00000 -0.00002 2.07480 R5 2.90595 -0.00001 0.00011 -0.00011 -0.00001 2.90594 R6 2.08001 -0.00001 0.00001 -0.00002 -0.00002 2.08000 R7 2.07802 0.00000 -0.00000 0.00000 0.00000 2.07802 R8 2.89797 0.00000 0.00009 -0.00007 0.00002 2.89799 R9 2.07574 0.00000 -0.00001 0.00001 0.00000 2.07574 R10 2.07802 -0.00001 0.00001 -0.00003 -0.00002 2.07800 R11 2.07134 0.00001 0.00000 0.00002 0.00002 2.07136 R12 2.07065 0.00000 -0.00003 0.00004 0.00000 2.07066 R13 2.07386 -0.00000 0.00001 -0.00001 -0.00000 2.07386 R14 2.07128 0.00001 0.00000 0.00002 0.00002 2.07131 R15 2.07324 0.00000 0.00001 -0.00001 0.00000 2.07325 R16 2.07326 0.00000 0.00001 -0.00000 0.00001 2.07326 A1 1.97058 0.00001 0.00015 -0.00007 0.00008 1.97066 A2 1.90392 -0.00001 -0.00014 0.00008 -0.00006 1.90386 A3 1.91876 -0.00000 -0.00001 -0.00002 -0.00003 1.91873 A4 1.91014 0.00000 -0.00002 0.00007 0.00004 1.91018 A5 1.90476 -0.00001 -0.00005 0.00001 -0.00004 1.90473 A6 1.85190 0.00000 0.00007 -0.00007 -0.00000 1.85189 A7 2.00378 -0.00001 0.00000 -0.00008 -0.00008 2.00370 A8 1.90557 0.00001 0.00000 0.00004 0.00004 1.90560 A9 1.89533 -0.00000 -0.00012 0.00007 -0.00004 1.89528 A10 1.90576 -0.00000 -0.00006 0.00003 -0.00003 1.90574 A11 1.89782 0.00001 0.00011 -0.00003 0.00009 1.89791 A12 1.84932 -0.00000 0.00006 -0.00003 0.00003 1.84935 A13 1.99833 -0.00000 -0.00001 -0.00002 -0.00003 1.99830 A14 1.89578 0.00001 0.00013 -0.00008 0.00005 1.89583 A15 1.90493 -0.00000 -0.00007 0.00004 -0.00004 1.90490 A16 1.89963 -0.00000 -0.00011 0.00007 -0.00004 1.89958 A17 1.90946 0.00000 0.00001 0.00003 0.00003 1.90949 A18 1.84988 0.00000 0.00006 -0.00003 0.00003 1.84991 A19 1.93834 0.00000 0.00010 -0.00008 0.00002 1.93836 A20 1.95385 0.00000 0.00006 -0.00003 0.00003 1.95388 A21 1.93794 -0.00001 -0.00010 0.00005 -0.00005 1.93789 A22 1.87450 -0.00000 -0.00007 0.00006 -0.00001 1.87449 A23 1.87834 0.00000 -0.00002 0.00002 0.00000 1.87834 A24 1.87750 0.00000 0.00002 -0.00002 -0.00000 1.87750 A25 1.94582 0.00001 -0.00001 0.00003 0.00002 1.94584 A26 1.94058 0.00000 0.00003 -0.00001 0.00002 1.94060 A27 1.94006 0.00001 0.00005 0.00000 0.00005 1.94011 A28 1.87968 -0.00000 -0.00002 -0.00001 -0.00004 1.87965 A29 1.87894 -0.00001 -0.00003 0.00000 -0.00003 1.87891 A30 1.87562 -0.00001 -0.00003 -0.00001 -0.00004 1.87558 D1 3.09479 0.00001 0.00041 0.00006 0.00047 3.09526 D2 -1.04212 0.00000 0.00034 0.00008 0.00041 -1.04171 D3 0.96671 0.00000 0.00035 0.00010 0.00045 0.96716 D4 0.96704 0.00000 0.00044 -0.00003 0.00041 0.96745 D5 3.11332 -0.00000 0.00037 -0.00002 0.00035 3.11367 D6 -1.16103 -0.00000 0.00038 0.00000 0.00038 -1.16065 D7 -1.05688 0.00001 0.00044 0.00002 0.00046 -1.05641 D8 1.08940 0.00000 0.00037 0.00003 0.00040 1.08980 D9 3.09823 0.00000 0.00038 0.00006 0.00044 3.09867 D10 -3.13884 0.00000 0.00009 -0.00006 0.00003 -3.13881 D11 -1.04101 0.00000 0.00008 -0.00007 0.00002 -1.04099 D12 1.04780 -0.00000 0.00011 -0.00009 0.00002 1.04782 D13 -1.01461 0.00000 -0.00000 0.00004 0.00004 -1.01457 D14 1.08323 -0.00000 -0.00001 0.00004 0.00003 1.08326 D15 -3.11114 -0.00000 0.00001 0.00001 0.00003 -3.11112 D16 1.00498 0.00000 0.00004 0.00000 0.00004 1.00502 D17 3.10281 -0.00000 0.00003 -0.00000 0.00003 3.10284 D18 -1.09156 -0.00000 0.00005 -0.00002 0.00003 -1.09153 D19 1.15070 0.00000 0.00004 0.00003 0.00007 1.15077 D20 -3.00545 -0.00000 -0.00001 0.00004 0.00003 -3.00541 D21 -0.99605 0.00000 0.00009 -0.00002 0.00007 -0.99597 D22 -0.99547 0.00000 0.00008 0.00001 0.00009 -0.99538 D23 1.13157 -0.00000 0.00003 0.00003 0.00006 1.13162 D24 3.14096 0.00000 0.00013 -0.00003 0.00010 3.14106 D25 -3.00576 -0.00000 -0.00003 0.00005 0.00002 -3.00574 D26 -0.87872 -0.00000 -0.00008 0.00006 -0.00002 -0.87874 D27 1.13068 -0.00000 0.00003 0.00000 0.00003 1.13070 D28 3.08906 0.00000 0.00036 -0.00003 0.00033 3.08939 D29 -1.09898 0.00000 0.00038 -0.00003 0.00035 -1.09863 D30 0.99971 0.00000 0.00038 -0.00004 0.00034 1.00005 D31 0.96412 -0.00000 0.00028 0.00004 0.00031 0.96443 D32 3.05927 0.00000 0.00030 0.00004 0.00034 3.05961 D33 -1.12523 0.00000 0.00029 0.00003 0.00033 -1.12490 D34 -1.04982 -0.00000 0.00027 0.00002 0.00028 -1.04954 D35 1.04533 -0.00000 0.00029 0.00002 0.00031 1.04564 D36 -3.13917 -0.00000 0.00028 0.00002 0.00030 -3.13887 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-8.616758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,12) 1.5325 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5378 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 112.9058 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.0869 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9368 -DE/DX = 0.0 ! ! A4 A(12,1,16) 109.443 -DE/DX = 0.0 ! ! A5 A(12,1,17) 109.1349 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.1059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.808 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1809 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.5943 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1922 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7372 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9582 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.496 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6204 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1445 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8405 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4037 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9902 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0587 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9472 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0358 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4009 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6209 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5726 -DE/DX = 0.0 ! ! A25 A(1,12,13) 111.4875 -DE/DX = 0.0 ! ! A26 A(1,12,14) 111.187 -DE/DX = 0.0 ! ! A27 A(1,12,15) 111.1571 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.698 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6553 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.465 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.3181 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -59.7092 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.3882 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 55.4076 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) 178.3802 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) -66.5224 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -60.5545 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) 62.4181 -DE/DX = 0.0 ! ! D9 D(17,1,2,11) 177.5155 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -179.8425 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -59.6453 -DE/DX = 0.0 ! ! D12 D(2,1,12,15) 60.0348 -DE/DX = 0.0 ! ! D13 D(16,1,12,13) -58.1327 -DE/DX = 0.0 ! ! D14 D(16,1,12,14) 62.0645 -DE/DX = 0.0 ! ! D15 D(16,1,12,15) -178.2554 -DE/DX = 0.0 ! ! D16 D(17,1,12,13) 57.5809 -DE/DX = 0.0 ! ! D17 D(17,1,12,14) 177.7781 -DE/DX = 0.0 ! ! D18 D(17,1,12,15) -62.5418 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 65.9302 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -172.1994 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) -57.0694 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) -57.0364 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 64.834 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) 179.964 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) -172.2174 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) -50.347 -DE/DX = 0.0 ! ! D27 D(11,2,3,9) 64.783 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.99 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -62.9669 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 57.2792 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 55.2399 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 175.283 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -64.4708 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -60.1504 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 59.8927 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -179.8611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085523 -0.012385 -0.049632 2 6 0 0.032867 0.045611 1.479843 3 6 0 1.474017 0.036593 2.016236 4 6 0 2.294816 1.280524 1.654761 5 1 0 3.291891 1.239941 2.108242 6 1 0 2.431044 1.380926 0.572166 7 1 0 1.803830 2.194263 2.013078 8 1 0 1.440612 -0.060886 3.109825 9 1 0 1.990376 -0.861600 1.647683 10 1 0 -0.484944 0.944082 1.848832 11 1 0 -0.508087 -0.811616 1.906158 12 6 0 -1.538461 -0.067169 -0.533757 13 1 0 -1.595853 -0.110746 -1.627462 14 1 0 -2.055521 -0.949813 -0.137211 15 1 0 -2.098630 0.817450 -0.206141 16 1 0 0.456981 -0.894807 -0.419125 17 1 0 0.410214 0.859251 -0.496827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535146 0.000000 3 C 2.588894 1.537761 0.000000 4 C 3.200404 2.583025 1.533538 0.000000 5 H 4.199008 3.527399 2.182013 1.096107 0.000000 6 H 2.942968 2.891054 2.192822 1.095743 1.766484 7 H 3.562825 2.835022 2.182733 1.097442 1.770343 8 H 3.509075 2.156370 1.098434 2.155517 2.474380 9 H 2.812721 2.164034 1.099641 2.163661 2.514465 10 H 2.162991 1.100695 2.165430 2.806764 3.797277 11 H 2.154633 1.099643 2.158775 3.506638 4.323142 12 C 1.532451 2.556634 3.948196 4.615181 5.658710 13 H 2.186394 3.511769 4.766796 5.276924 6.298403 14 H 2.183422 2.822605 4.250643 5.206823 6.199347 15 H 2.183053 2.825165 4.279311 4.793721 5.881546 16 H 1.099775 2.161097 2.798723 3.522883 4.356771 17 H 1.097948 2.170627 2.850250 2.891112 3.903251 6 7 8 9 10 6 H 0.000000 7 H 1.769504 0.000000 8 H 3.082125 2.533866 0.000000 9 H 2.525836 3.083280 1.755347 0.000000 10 H 3.213051 2.613124 2.511540 3.070531 0.000000 11 H 3.901957 3.793639 2.410360 2.512295 1.756786 12 C 4.367724 4.771934 4.706443 4.224037 2.794504 13 H 4.824868 5.488574 5.627122 4.914407 3.798868 14 H 5.105372 5.422504 4.853492 4.422998 3.161948 15 H 4.630466 4.695715 4.928828 4.793312 2.615900 16 H 3.171521 4.155956 3.757186 2.573732 3.067958 17 H 2.344919 3.166077 3.862164 3.171303 2.512094 11 12 13 14 15 11 H 0.000000 12 C 2.751192 0.000000 13 H 3.763101 1.096077 0.000000 14 H 2.566907 1.097114 1.770925 0.000000 15 H 3.105720 1.097120 1.770448 1.769132 0.000000 16 H 2.518972 2.163311 2.507780 2.528868 3.083559 17 H 3.067476 2.157997 2.498707 3.079267 2.525973 16 17 16 H 0.000000 17 H 1.756401 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003106 -0.350783 -0.343791 2 6 0 0.049427 0.696637 0.247883 3 6 0 -1.402367 0.601737 -0.250112 4 6 0 -2.138292 -0.674715 0.175117 5 1 0 -3.180639 -0.659788 -0.163619 6 1 0 -1.671400 -1.574499 -0.240879 7 1 0 -2.145440 -0.779960 1.267477 8 1 0 -1.958552 1.472647 0.122353 9 1 0 -1.413391 0.681657 -1.346790 10 1 0 0.061315 0.617372 1.345657 11 1 0 0.438766 1.697824 0.012822 12 6 0 2.449658 -0.176054 0.130935 13 1 0 3.110193 -0.933155 -0.307100 14 1 0 2.841926 0.810026 -0.147328 15 1 0 2.521516 -0.263031 1.222239 16 1 0 0.968099 -0.289766 -1.441315 17 1 0 0.658415 -1.360255 -0.083708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7263717 2.2504810 2.0839295 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17626 -10.17544 -10.17377 -10.16992 -10.16956 Alpha occ. eigenvalues -- -0.79424 -0.74221 -0.67066 -0.60451 -0.55984 Alpha occ. eigenvalues -- -0.46102 -0.44036 -0.42715 -0.40575 -0.38143 Alpha occ. eigenvalues -- -0.36770 -0.35268 -0.33757 -0.31753 -0.31622 Alpha occ. eigenvalues -- -0.30832 Alpha virt. eigenvalues -- 0.09156 0.11589 0.12651 0.13314 0.16432 Alpha virt. eigenvalues -- 0.16929 0.17114 0.18184 0.18850 0.19150 Alpha virt. eigenvalues -- 0.20181 0.21839 0.24455 0.25030 0.26734 Alpha virt. eigenvalues -- 0.28033 0.50018 0.51027 0.52913 0.54314 Alpha virt. eigenvalues -- 0.55718 0.58215 0.59175 0.66089 0.67436 Alpha virt. eigenvalues -- 0.69316 0.70558 0.72660 0.79360 0.84489 Alpha virt. eigenvalues -- 0.86544 0.87239 0.88482 0.90003 0.90861 Alpha virt. eigenvalues -- 0.92069 0.92662 0.95299 0.96642 0.98182 Alpha virt. eigenvalues -- 0.99361 1.00702 1.02117 1.07252 1.25301 Alpha virt. eigenvalues -- 1.42632 1.44017 1.45030 1.58290 1.58794 Alpha virt. eigenvalues -- 1.68668 1.70179 1.81931 1.84794 1.91577 Alpha virt. eigenvalues -- 1.94255 1.96946 1.99038 2.00047 2.05071 Alpha virt. eigenvalues -- 2.13935 2.17108 2.24266 2.30273 2.31479 Alpha virt. eigenvalues -- 2.34755 2.36230 2.40604 2.44475 2.56827 Alpha virt. eigenvalues -- 2.62137 2.69495 2.76870 4.11612 4.21062 Alpha virt. eigenvalues -- 4.32824 4.43310 4.53094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952682 0.392520 -0.039813 -0.004648 0.000108 0.002852 2 C 0.392520 4.977832 0.382300 -0.045427 0.004328 -0.004786 3 C -0.039813 0.382300 4.954719 0.378291 -0.028508 -0.034472 4 C -0.004648 -0.045427 0.378291 5.065750 0.373014 0.378453 5 H 0.000108 0.004328 -0.028508 0.373014 0.578794 -0.031319 6 H 0.002852 -0.004786 -0.034472 0.378453 -0.031319 0.573419 7 H -0.000526 -0.004151 -0.036207 0.376876 -0.031312 -0.033029 8 H 0.004718 -0.033805 0.373646 -0.039936 -0.003566 0.005211 9 H -0.007058 -0.039598 0.375230 -0.040626 -0.002457 -0.004550 10 H -0.042145 0.370801 -0.039082 -0.006525 -0.000015 -0.000111 11 H -0.042084 0.370999 -0.034275 0.005048 -0.000161 -0.000029 12 C 0.374176 -0.042782 0.003913 0.000115 -0.000001 -0.000106 13 H -0.027935 0.004180 -0.000145 0.000003 -0.000000 0.000006 14 H -0.034944 -0.004578 -0.000007 0.000002 0.000000 0.000000 15 H -0.034943 -0.004372 0.000058 -0.000012 -0.000000 0.000007 16 H 0.376324 -0.042151 -0.003047 -0.000558 -0.000025 0.000327 17 H 0.377969 -0.039546 -0.004120 0.002971 -0.000089 0.002365 7 8 9 10 11 12 1 C -0.000526 0.004718 -0.007058 -0.042145 -0.042084 0.374176 2 C -0.004151 -0.033805 -0.039598 0.370801 0.370999 -0.042782 3 C -0.036207 0.373646 0.375230 -0.039082 -0.034275 0.003913 4 C 0.376876 -0.039936 -0.040626 -0.006525 0.005048 0.000115 5 H -0.031312 -0.003566 -0.002457 -0.000015 -0.000161 -0.000001 6 H -0.033029 0.005211 -0.004550 -0.000111 -0.000029 -0.000106 7 H 0.581163 -0.004099 0.005377 0.005495 0.000011 -0.000023 8 H -0.004099 0.613700 -0.038602 -0.002809 -0.004064 -0.000153 9 H 0.005377 -0.038602 0.614519 0.006001 -0.002776 0.000038 10 H 0.005495 -0.002809 0.006001 0.620768 -0.039226 -0.002920 11 H 0.000011 -0.004064 -0.002776 -0.039226 0.618752 -0.003771 12 C -0.000023 -0.000153 0.000038 -0.002920 -0.003771 5.063255 13 H 0.000000 0.000002 -0.000000 -0.000048 -0.000010 0.371801 14 H 0.000000 -0.000004 0.000002 -0.000388 0.005363 0.377290 15 H 0.000001 0.000002 0.000008 0.004823 -0.000401 0.377480 16 H 0.000075 0.000007 0.005845 0.006110 -0.005158 -0.038600 17 H 0.000281 -0.000038 -0.000209 -0.005564 0.005938 -0.038400 13 14 15 16 17 1 C -0.027935 -0.034944 -0.034943 0.376324 0.377969 2 C 0.004180 -0.004578 -0.004372 -0.042151 -0.039546 3 C -0.000145 -0.000007 0.000058 -0.003047 -0.004120 4 C 0.000003 0.000002 -0.000012 -0.000558 0.002971 5 H -0.000000 0.000000 -0.000000 -0.000025 -0.000089 6 H 0.000006 0.000000 0.000007 0.000327 0.002365 7 H 0.000000 0.000000 0.000001 0.000075 0.000281 8 H 0.000002 -0.000004 0.000002 0.000007 -0.000038 9 H -0.000000 0.000002 0.000008 0.005845 -0.000209 10 H -0.000048 -0.000388 0.004823 0.006110 -0.005564 11 H -0.000010 0.005363 -0.000401 -0.005158 0.005938 12 C 0.371801 0.377290 0.377480 -0.038600 -0.038400 13 H 0.579637 -0.031442 -0.031461 -0.002728 -0.002547 14 H -0.031442 0.580309 -0.032932 -0.004531 0.005215 15 H -0.031461 -0.032932 0.579964 0.005281 -0.004527 16 H -0.002728 -0.004531 0.005281 0.614731 -0.040431 17 H -0.002547 0.005215 -0.004527 -0.040431 0.606372 Mulliken charges: 1 1 C -0.247254 2 C -0.241764 3 C -0.248480 4 C -0.442792 5 H 0.141207 6 H 0.145762 7 H 0.140068 8 H 0.129790 9 H 0.128856 10 H 0.124834 11 H 0.125842 12 C -0.441311 13 H 0.140686 14 H 0.140645 15 H 0.141023 16 H 0.128528 17 H 0.134360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015634 2 C 0.008913 3 C 0.010167 4 C -0.015756 12 C -0.018958 Electronic spatial extent (au): = 659.0972 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0310 Y= 0.0163 Z= -0.0295 Tot= 0.0458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3355 YY= -34.8003 ZZ= -34.5668 XY= -0.1905 XZ= -0.1344 YZ= -0.0507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4346 YY= 0.1006 ZZ= 0.3340 XY= -0.1905 XZ= -0.1344 YZ= -0.0507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0840 YYY= 0.2586 ZZZ= 0.5011 XYY= 0.9048 XXY= 0.4634 XXZ= -0.8978 XZZ= 0.0030 YZZ= -0.1140 YYZ= -0.4370 XYZ= -0.3711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.7732 YYYY= -139.6439 ZZZZ= -83.1610 XXXY= -3.0000 XXXZ= -0.7594 YYYX= -0.9180 YYYZ= 0.4812 ZZZX= 0.2118 ZZZY= -0.8991 XXYY= -137.1320 XXZZ= -128.5705 YYZZ= -39.0609 XXYZ= 1.1269 YYXZ= -1.0672 ZZXY= -0.3506 N-N= 1.865198420561D+02 E-N=-8.291823917660D+02 KE= 1.957085809119D+02 B after Tr= 0.003717 -0.004034 0.009524 Rot= 0.999998 0.000038 0.001434 0.001161 Ang= 0.21 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,12,B14,1,A13,2,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53514559 B2=1.53776122 B3=1.53353771 B4=1.09610703 B5=1.09574267 B6=1.09744166 B7=1.09843359 B8=1.09964098 B9=1.10069544 B10=1.09964327 B11=1.53245101 B12=1.09607657 B13=1.09711395 B14=1.09712016 B15=1.09977515 B16=1.09794752 A1=114.80801586 A2=114.49595842 A3=111.05870644 A4=111.94724566 A5=111.03582543 A6=108.62036578 A7=109.14451096 A8=109.18091584 A9=108.59425619 A10=112.90583057 A11=111.48746839 A12=111.18698442 A13=111.15714946 A14=109.08685821 A15=109.93679054 D1=65.93020667 D2=176.99001876 D3=-62.96691177 D4=57.2792252 D5=-172.19937597 D6=-57.06936925 D7=122.97266155 D8=-121.9299543 D9=177.31812247 D10=-179.84251388 D11=-59.64532349 D12=60.03477807 D13=55.40758548 D14=-60.55453127 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H12\BESSELMAN\08-Sep-2022\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H12 conformer 2\\0, 1\C,-0.0855232923,-0.0123852822,-0.049631849\C,0.0328674574,0.04561140 74,1.4798425741\C,1.4740165916,0.0365934116,2.0162355357\C,2.294816072 1,1.2805236223,1.6547611309\H,3.2918913896,1.2399414862,2.1082415971\H ,2.4310439551,1.3809261872,0.5721655044\H,1.8038296894,2.1942629301,2. 0130780923\H,1.4406123078,-0.0608860637,3.1098251547\H,1.9903761588,-0 .8616002057,1.6476825443\H,-0.4849441909,0.9440815543,1.8488316637\H,- 0.5080866929,-0.8116159603,1.9061583839\C,-1.5384609523,-0.0671693013, -0.5337568008\H,-1.5958529487,-0.1107462568,-1.6274619949\H,-2.0555212 812,-0.9498127192,-0.1372114295\H,-2.09862991,0.8174500803,-0.20614128 98\H,0.456981484,-0.8948072135,-0.4191253995\H,0.4102137827,0.85925124 57,-0.4968267509\\Version=ES64L-G16RevC.01\State=1-A\HF=-197.7703944\R MSD=5.982e-09\RMSF=5.365e-06\Dipole=0.0132854,-0.0100824,0.0068526\Qua drupole=-0.3092609,0.1923111,0.1169499,-0.1636643,-0.1301828,0.0205785 \PG=C01 [X(C5H12)]\\@ The archive entry for this job was punched. ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 10 minutes 28.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 13:50:35 2022. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/726596/Gau-15805.chk" ----------------- C5H12 conformer 2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0855232923,-0.0123852822,-0.049631849 C,0,0.0328674574,0.0456114074,1.4798425741 C,0,1.4740165916,0.0365934116,2.0162355357 C,0,2.2948160721,1.2805236223,1.6547611309 H,0,3.2918913896,1.2399414862,2.1082415971 H,0,2.4310439551,1.3809261872,0.5721655044 H,0,1.8038296894,2.1942629301,2.0130780923 H,0,1.4406123078,-0.0608860637,3.1098251547 H,0,1.9903761588,-0.8616002057,1.6476825443 H,0,-0.4849441909,0.9440815543,1.8488316637 H,0,-0.5080866929,-0.8116159603,1.9061583839 C,0,-1.5384609523,-0.0671693013,-0.5337568008 H,0,-1.5958529487,-0.1107462568,-1.6274619949 H,0,-2.0555212812,-0.9498127192,-0.1372114295 H,0,-2.09862991,0.8174500803,-0.2061412898 H,0,0.456981484,-0.8948072135,-0.4191253995 H,0,0.4102137827,0.8592512457,-0.4968267509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.5325 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5378 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5335 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0984 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 112.9058 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.0869 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9368 calculate D2E/DX2 analytically ! ! A4 A(12,1,16) 109.443 calculate D2E/DX2 analytically ! ! A5 A(12,1,17) 109.1349 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.1059 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.808 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.1809 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.5943 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.1922 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 108.7372 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.9582 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.496 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.6204 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.1445 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.8405 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.4037 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.9902 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.0587 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.9472 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.0358 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.4009 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.6209 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.5726 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 111.4875 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 111.187 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 111.1571 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.698 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.6553 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.465 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 177.3181 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -59.7092 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 55.3882 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 55.4076 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,10) 178.3802 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,11) -66.5224 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -60.5545 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,10) 62.4181 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,11) 177.5155 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -179.8425 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) -59.6453 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,15) 60.0348 calculate D2E/DX2 analytically ! ! D13 D(16,1,12,13) -58.1327 calculate D2E/DX2 analytically ! ! D14 D(16,1,12,14) 62.0645 calculate D2E/DX2 analytically ! ! D15 D(16,1,12,15) -178.2554 calculate D2E/DX2 analytically ! ! D16 D(17,1,12,13) 57.5809 calculate D2E/DX2 analytically ! ! D17 D(17,1,12,14) 177.7781 calculate D2E/DX2 analytically ! ! D18 D(17,1,12,15) -62.5418 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 65.9302 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,8) -172.1994 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,9) -57.0694 calculate D2E/DX2 analytically ! ! D22 D(10,2,3,4) -57.0364 calculate D2E/DX2 analytically ! ! D23 D(10,2,3,8) 64.834 calculate D2E/DX2 analytically ! ! D24 D(10,2,3,9) 179.964 calculate D2E/DX2 analytically ! ! D25 D(11,2,3,4) -172.2174 calculate D2E/DX2 analytically ! ! D26 D(11,2,3,8) -50.347 calculate D2E/DX2 analytically ! ! D27 D(11,2,3,9) 64.783 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 176.99 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -62.9669 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,7) 57.2792 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,5) 55.2399 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,6) 175.283 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,7) -64.4708 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -60.1504 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) 59.8927 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,7) -179.8611 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.085523 -0.012385 -0.049632 2 6 0 0.032867 0.045611 1.479843 3 6 0 1.474017 0.036593 2.016236 4 6 0 2.294816 1.280524 1.654761 5 1 0 3.291891 1.239941 2.108242 6 1 0 2.431044 1.380926 0.572166 7 1 0 1.803830 2.194263 2.013078 8 1 0 1.440612 -0.060886 3.109825 9 1 0 1.990376 -0.861600 1.647683 10 1 0 -0.484944 0.944082 1.848832 11 1 0 -0.508087 -0.811616 1.906158 12 6 0 -1.538461 -0.067169 -0.533757 13 1 0 -1.595853 -0.110746 -1.627462 14 1 0 -2.055521 -0.949813 -0.137211 15 1 0 -2.098630 0.817450 -0.206141 16 1 0 0.456981 -0.894807 -0.419125 17 1 0 0.410214 0.859251 -0.496827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535146 0.000000 3 C 2.588894 1.537761 0.000000 4 C 3.200404 2.583025 1.533538 0.000000 5 H 4.199008 3.527399 2.182013 1.096107 0.000000 6 H 2.942968 2.891054 2.192822 1.095743 1.766484 7 H 3.562825 2.835022 2.182733 1.097442 1.770343 8 H 3.509075 2.156370 1.098434 2.155517 2.474380 9 H 2.812721 2.164034 1.099641 2.163661 2.514465 10 H 2.162991 1.100695 2.165430 2.806764 3.797277 11 H 2.154633 1.099643 2.158775 3.506638 4.323142 12 C 1.532451 2.556634 3.948196 4.615181 5.658710 13 H 2.186394 3.511769 4.766796 5.276924 6.298403 14 H 2.183422 2.822605 4.250643 5.206823 6.199347 15 H 2.183053 2.825165 4.279311 4.793721 5.881546 16 H 1.099775 2.161097 2.798723 3.522883 4.356771 17 H 1.097948 2.170627 2.850250 2.891112 3.903251 6 7 8 9 10 6 H 0.000000 7 H 1.769504 0.000000 8 H 3.082125 2.533866 0.000000 9 H 2.525836 3.083280 1.755347 0.000000 10 H 3.213051 2.613124 2.511540 3.070531 0.000000 11 H 3.901957 3.793639 2.410360 2.512295 1.756786 12 C 4.367724 4.771934 4.706443 4.224037 2.794504 13 H 4.824868 5.488574 5.627122 4.914407 3.798868 14 H 5.105372 5.422504 4.853492 4.422998 3.161948 15 H 4.630466 4.695715 4.928828 4.793312 2.615900 16 H 3.171521 4.155956 3.757186 2.573732 3.067958 17 H 2.344919 3.166077 3.862164 3.171303 2.512094 11 12 13 14 15 11 H 0.000000 12 C 2.751192 0.000000 13 H 3.763101 1.096077 0.000000 14 H 2.566907 1.097114 1.770925 0.000000 15 H 3.105720 1.097120 1.770448 1.769132 0.000000 16 H 2.518972 2.163311 2.507780 2.528868 3.083559 17 H 3.067476 2.157997 2.498707 3.079267 2.525973 16 17 16 H 0.000000 17 H 1.756401 0.000000 Stoichiometry C5H12 Framework group C1[X(C5H12)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.003106 -0.350783 -0.343791 2 6 0 0.049427 0.696637 0.247883 3 6 0 -1.402367 0.601737 -0.250112 4 6 0 -2.138292 -0.674715 0.175117 5 1 0 -3.180639 -0.659788 -0.163619 6 1 0 -1.671400 -1.574499 -0.240879 7 1 0 -2.145440 -0.779960 1.267477 8 1 0 -1.958552 1.472647 0.122353 9 1 0 -1.413391 0.681657 -1.346790 10 1 0 0.061315 0.617372 1.345657 11 1 0 0.438766 1.697824 0.012822 12 6 0 2.449658 -0.176054 0.130935 13 1 0 3.110193 -0.933155 -0.307100 14 1 0 2.841926 0.810026 -0.147328 15 1 0 2.521516 -0.263031 1.222239 16 1 0 0.968099 -0.289766 -1.441315 17 1 0 0.658415 -1.360255 -0.083708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7263717 2.2504810 2.0839295 Standard basis: 6-31G(d) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 188 primitive gaussians, 99 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.5198420561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 99 RedAO= T EigKep= 4.46D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/726596/Gau-15805.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -197.770394392 A.U. after 1 cycles NFock= 1 Conv=0.28D-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 99 NBasis= 99 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 99 NOA= 21 NOB= 21 NVA= 78 NVB= 78 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=23304259. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.03D-15 1.85D-09 XBig12= 3.13D+01 2.90D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.03D-15 1.85D-09 XBig12= 7.67D-01 2.63D-01. 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.16D-03 7.01D-03. 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 3.51D-06 2.56D-04. 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 1.65D-09 4.68D-06. 12 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 5.57D-13 9.12D-08. 1 vectors produced by pass 6 Test12= 3.03D-15 1.85D-09 XBig12= 1.84D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 54.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17626 -10.17544 -10.17377 -10.16992 -10.16956 Alpha occ. eigenvalues -- -0.79424 -0.74221 -0.67066 -0.60451 -0.55984 Alpha occ. eigenvalues -- -0.46102 -0.44036 -0.42715 -0.40575 -0.38143 Alpha occ. eigenvalues -- -0.36770 -0.35268 -0.33757 -0.31753 -0.31622 Alpha occ. eigenvalues -- -0.30831 Alpha virt. eigenvalues -- 0.09156 0.11589 0.12651 0.13314 0.16432 Alpha virt. eigenvalues -- 0.16929 0.17114 0.18184 0.18850 0.19150 Alpha virt. eigenvalues -- 0.20181 0.21839 0.24455 0.25030 0.26734 Alpha virt. eigenvalues -- 0.28033 0.50018 0.51027 0.52913 0.54314 Alpha virt. eigenvalues -- 0.55718 0.58215 0.59175 0.66089 0.67436 Alpha virt. eigenvalues -- 0.69316 0.70558 0.72660 0.79360 0.84489 Alpha virt. eigenvalues -- 0.86544 0.87239 0.88482 0.90003 0.90861 Alpha virt. eigenvalues -- 0.92069 0.92662 0.95299 0.96642 0.98182 Alpha virt. eigenvalues -- 0.99361 1.00702 1.02117 1.07252 1.25301 Alpha virt. eigenvalues -- 1.42632 1.44017 1.45030 1.58290 1.58794 Alpha virt. eigenvalues -- 1.68668 1.70179 1.81931 1.84794 1.91577 Alpha virt. eigenvalues -- 1.94255 1.96946 1.99038 2.00047 2.05071 Alpha virt. eigenvalues -- 2.13935 2.17108 2.24266 2.30273 2.31479 Alpha virt. eigenvalues -- 2.34755 2.36230 2.40604 2.44475 2.56827 Alpha virt. eigenvalues -- 2.62137 2.69495 2.76870 4.11612 4.21062 Alpha virt. eigenvalues -- 4.32824 4.43310 4.53094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952682 0.392520 -0.039813 -0.004648 0.000108 0.002852 2 C 0.392520 4.977832 0.382300 -0.045427 0.004328 -0.004786 3 C -0.039813 0.382300 4.954719 0.378291 -0.028508 -0.034472 4 C -0.004648 -0.045427 0.378291 5.065750 0.373014 0.378453 5 H 0.000108 0.004328 -0.028508 0.373014 0.578795 -0.031319 6 H 0.002852 -0.004786 -0.034472 0.378453 -0.031319 0.573419 7 H -0.000526 -0.004151 -0.036207 0.376876 -0.031312 -0.033029 8 H 0.004718 -0.033805 0.373646 -0.039936 -0.003566 0.005211 9 H -0.007058 -0.039598 0.375230 -0.040626 -0.002457 -0.004550 10 H -0.042145 0.370801 -0.039082 -0.006525 -0.000015 -0.000111 11 H -0.042084 0.370999 -0.034275 0.005048 -0.000161 -0.000029 12 C 0.374177 -0.042782 0.003913 0.000115 -0.000001 -0.000106 13 H -0.027935 0.004180 -0.000145 0.000003 -0.000000 0.000006 14 H -0.034944 -0.004578 -0.000007 0.000002 0.000000 0.000000 15 H -0.034943 -0.004372 0.000058 -0.000012 -0.000000 0.000007 16 H 0.376324 -0.042151 -0.003047 -0.000558 -0.000025 0.000327 17 H 0.377969 -0.039546 -0.004120 0.002971 -0.000089 0.002365 7 8 9 10 11 12 1 C -0.000526 0.004718 -0.007058 -0.042145 -0.042084 0.374177 2 C -0.004151 -0.033805 -0.039598 0.370801 0.370999 -0.042782 3 C -0.036207 0.373646 0.375230 -0.039082 -0.034275 0.003913 4 C 0.376876 -0.039936 -0.040626 -0.006525 0.005048 0.000115 5 H -0.031312 -0.003566 -0.002457 -0.000015 -0.000161 -0.000001 6 H -0.033029 0.005211 -0.004550 -0.000111 -0.000029 -0.000106 7 H 0.581163 -0.004099 0.005377 0.005495 0.000011 -0.000023 8 H -0.004099 0.613700 -0.038602 -0.002809 -0.004064 -0.000153 9 H 0.005377 -0.038602 0.614519 0.006001 -0.002776 0.000038 10 H 0.005495 -0.002809 0.006001 0.620768 -0.039226 -0.002920 11 H 0.000011 -0.004064 -0.002776 -0.039226 0.618752 -0.003771 12 C -0.000023 -0.000153 0.000038 -0.002920 -0.003771 5.063254 13 H 0.000000 0.000002 -0.000000 -0.000048 -0.000010 0.371801 14 H 0.000000 -0.000004 0.000002 -0.000388 0.005363 0.377290 15 H 0.000001 0.000002 0.000008 0.004823 -0.000401 0.377480 16 H 0.000075 0.000007 0.005845 0.006110 -0.005158 -0.038600 17 H 0.000281 -0.000038 -0.000209 -0.005564 0.005938 -0.038400 13 14 15 16 17 1 C -0.027935 -0.034944 -0.034943 0.376324 0.377969 2 C 0.004180 -0.004578 -0.004372 -0.042151 -0.039546 3 C -0.000145 -0.000007 0.000058 -0.003047 -0.004120 4 C 0.000003 0.000002 -0.000012 -0.000558 0.002971 5 H -0.000000 0.000000 -0.000000 -0.000025 -0.000089 6 H 0.000006 0.000000 0.000007 0.000327 0.002365 7 H 0.000000 0.000000 0.000001 0.000075 0.000281 8 H 0.000002 -0.000004 0.000002 0.000007 -0.000038 9 H -0.000000 0.000002 0.000008 0.005845 -0.000209 10 H -0.000048 -0.000388 0.004823 0.006110 -0.005564 11 H -0.000010 0.005363 -0.000401 -0.005158 0.005938 12 C 0.371801 0.377290 0.377480 -0.038600 -0.038400 13 H 0.579637 -0.031442 -0.031461 -0.002728 -0.002547 14 H -0.031442 0.580309 -0.032932 -0.004531 0.005215 15 H -0.031461 -0.032932 0.579964 0.005281 -0.004527 16 H -0.002728 -0.004531 0.005281 0.614731 -0.040431 17 H -0.002547 0.005215 -0.004527 -0.040431 0.606372 Mulliken charges: 1 1 C -0.247254 2 C -0.241764 3 C -0.248480 4 C -0.442792 5 H 0.141207 6 H 0.145762 7 H 0.140067 8 H 0.129790 9 H 0.128856 10 H 0.124834 11 H 0.125842 12 C -0.441311 13 H 0.140686 14 H 0.140645 15 H 0.141023 16 H 0.128528 17 H 0.134360 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015634 2 C 0.008913 3 C 0.010167 4 C -0.015755 12 C -0.018958 APT charges: 1 1 C 0.119157 2 C 0.118924 3 C 0.149582 4 C 0.073337 5 H -0.036666 6 H -0.022687 7 H -0.030475 8 H -0.070990 9 H -0.060057 10 H -0.057981 11 H -0.064009 12 C 0.099509 13 H -0.042911 14 H -0.033433 15 H -0.031537 16 H -0.059463 17 H -0.050302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009392 2 C -0.003066 3 C 0.018536 4 C -0.016490 12 C -0.008372 Electronic spatial extent (au): = 659.0972 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0310 Y= 0.0163 Z= -0.0295 Tot= 0.0458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3355 YY= -34.8003 ZZ= -34.5668 XY= -0.1905 XZ= -0.1344 YZ= -0.0507 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4346 YY= 0.1006 ZZ= 0.3340 XY= -0.1905 XZ= -0.1344 YZ= -0.0507 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0840 YYY= 0.2586 ZZZ= 0.5011 XYY= 0.9048 XXY= 0.4634 XXZ= -0.8978 XZZ= 0.0030 YZZ= -0.1140 YYZ= -0.4370 XYZ= -0.3711 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.7733 YYYY= -139.6439 ZZZZ= -83.1610 XXXY= -3.0000 XXXZ= -0.7594 YYYX= -0.9180 YYYZ= 0.4812 ZZZX= 0.2118 ZZZY= -0.8991 XXYY= -137.1320 XXZZ= -128.5705 YYZZ= -39.0609 XXYZ= 1.1269 YYXZ= -1.0672 ZZXY= -0.3506 N-N= 1.865198420561D+02 E-N=-8.291823872932D+02 KE= 1.957085793399D+02 Exact polarizability: 62.078 -0.165 51.358 -0.012 0.006 50.065 Approx polarizability: 70.712 -0.246 70.187 -0.295 -0.140 71.376 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8102 -4.5927 -0.0008 -0.0004 0.0008 2.3017 Low frequencies --- 83.0004 126.1755 211.1891 Diagonal vibrational polarizability: 0.7853897 0.7202538 0.8372616 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.9980 126.1656 211.1860 Red. masses -- 1.7936 1.8512 1.4535 Frc consts -- 0.0073 0.0174 0.0382 IR Inten -- 0.0093 0.0211 0.0171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.15 -0.06 0.02 0.00 0.06 -0.06 -0.04 2 6 0.00 -0.01 0.06 0.00 0.12 -0.09 0.02 -0.08 -0.06 3 6 0.01 0.04 0.03 -0.04 0.05 0.05 -0.01 -0.00 0.02 4 6 -0.00 -0.00 -0.12 0.15 -0.08 -0.02 -0.09 0.04 0.01 5 1 -0.01 0.06 -0.10 0.06 -0.07 0.26 -0.21 0.31 0.42 6 1 -0.02 0.05 -0.24 0.08 0.03 -0.34 -0.41 0.04 -0.36 7 1 0.01 -0.15 -0.13 0.45 -0.32 -0.04 0.31 -0.20 -0.01 8 1 0.01 0.01 0.11 -0.08 -0.05 0.21 0.09 0.02 0.11 9 1 0.03 0.15 0.04 -0.17 0.17 0.06 -0.10 0.06 0.02 10 1 -0.01 0.07 0.07 0.08 0.27 -0.08 0.05 -0.08 -0.06 11 1 0.06 -0.04 -0.01 -0.01 0.09 -0.25 0.03 -0.09 -0.06 12 6 0.02 0.07 -0.11 -0.06 -0.09 0.06 0.02 0.08 0.06 13 1 -0.02 -0.04 0.01 -0.12 -0.19 0.15 0.14 0.15 0.13 14 1 -0.04 -0.00 -0.45 0.05 -0.15 0.01 -0.07 0.12 0.07 15 1 0.19 0.38 -0.09 -0.13 -0.02 0.07 -0.06 0.11 0.06 16 1 -0.20 -0.35 0.14 -0.01 -0.05 -0.00 0.12 -0.07 -0.05 17 1 0.04 -0.06 0.43 -0.15 0.06 0.06 0.11 -0.08 -0.05 4 5 6 A A A Frequencies -- 246.3177 288.7974 329.3332 Red. masses -- 1.1134 1.5118 2.3870 Frc consts -- 0.0398 0.0743 0.1525 IR Inten -- 0.0081 0.0707 0.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.07 -0.01 0.09 0.05 -0.10 -0.10 -0.06 2 6 0.01 -0.03 0.01 -0.05 0.03 0.10 -0.02 -0.11 0.06 3 6 -0.01 -0.00 0.03 0.03 -0.05 -0.11 0.06 0.07 -0.08 4 6 -0.02 -0.01 0.00 0.01 -0.00 0.02 0.19 0.06 0.03 5 1 0.01 -0.03 -0.09 -0.11 0.16 0.38 0.15 -0.11 0.15 6 1 0.03 -0.01 0.07 -0.25 -0.03 -0.21 0.26 0.09 0.06 7 1 -0.12 0.02 0.01 0.37 -0.09 0.01 0.34 0.14 0.04 8 1 0.01 -0.01 0.07 -0.05 -0.01 -0.33 0.05 0.09 -0.13 9 1 -0.03 0.04 0.04 0.19 -0.23 -0.12 0.13 0.01 -0.08 10 1 0.03 -0.12 -0.00 -0.18 -0.09 0.09 -0.13 -0.35 0.04 11 1 -0.02 0.00 0.09 -0.06 0.07 0.24 0.15 -0.12 0.31 12 6 -0.00 -0.00 0.02 0.03 -0.05 -0.04 -0.16 0.07 0.01 13 1 -0.08 -0.33 0.47 -0.12 -0.19 -0.03 0.00 0.15 0.12 14 1 0.22 -0.21 -0.40 0.16 -0.13 -0.16 -0.30 0.12 -0.01 15 1 -0.17 0.51 0.07 0.10 0.02 -0.04 -0.25 0.16 0.02 16 1 0.07 0.11 -0.07 -0.05 0.18 0.05 -0.11 -0.03 -0.05 17 1 0.01 0.02 -0.16 -0.04 0.08 -0.03 -0.04 -0.12 -0.09 7 8 9 A A A Frequencies -- 470.2619 742.6437 775.4007 Red. masses -- 2.2910 1.1353 1.2446 Frc consts -- 0.2985 0.3689 0.4409 IR Inten -- 0.2366 3.4976 1.3964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.04 0.00 0.06 -0.03 -0.02 0.02 0.08 2 6 0.13 0.08 0.04 0.03 0.03 -0.04 -0.01 -0.04 -0.03 3 6 0.19 -0.12 0.07 0.04 -0.03 -0.03 0.06 -0.06 -0.04 4 6 -0.05 -0.04 -0.02 -0.00 -0.02 0.00 0.03 0.01 -0.02 5 1 -0.01 0.30 -0.12 -0.01 0.11 0.02 0.00 0.16 0.06 6 1 -0.27 -0.13 -0.08 -0.14 -0.15 0.11 -0.18 -0.20 0.20 7 1 -0.19 -0.13 -0.03 -0.03 0.12 0.02 0.05 0.31 0.01 8 1 0.10 -0.08 -0.16 0.04 -0.13 0.22 0.12 -0.22 0.42 9 1 0.34 -0.26 0.05 -0.13 0.18 -0.01 -0.16 0.38 -0.01 10 1 0.32 0.24 0.05 -0.08 -0.36 -0.07 -0.12 0.10 -0.02 11 1 0.07 0.05 -0.20 -0.02 0.14 0.36 -0.02 -0.06 -0.12 12 6 -0.15 0.03 -0.01 -0.02 0.01 -0.01 -0.04 0.00 0.01 13 1 -0.05 0.08 0.07 -0.06 -0.05 0.03 -0.12 0.01 -0.13 14 1 -0.21 0.06 0.02 0.14 -0.01 0.14 -0.11 -0.01 -0.15 15 1 -0.26 0.07 0.00 -0.18 -0.11 -0.01 0.21 0.06 -0.00 16 1 -0.14 0.06 -0.04 -0.13 -0.40 -0.04 0.12 0.30 0.08 17 1 -0.17 0.05 -0.04 -0.00 0.18 0.44 -0.08 -0.03 -0.24 10 11 12 A A A Frequencies -- 850.7777 878.5825 923.0837 Red. masses -- 1.8636 1.2603 1.9453 Frc consts -- 0.7947 0.5732 0.9766 IR Inten -- 0.5807 1.3733 2.6788 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.02 0.00 -0.03 -0.05 -0.04 -0.08 -0.07 2 6 0.11 0.15 0.04 -0.01 0.00 0.11 -0.14 0.08 0.00 3 6 -0.04 0.07 -0.07 -0.03 -0.00 -0.03 0.01 -0.08 0.06 4 6 -0.07 -0.11 0.01 -0.01 -0.01 -0.05 0.12 0.08 -0.01 5 1 -0.11 -0.16 0.12 -0.09 -0.11 0.19 0.18 0.50 -0.18 6 1 -0.12 -0.19 0.13 -0.04 -0.12 0.18 -0.15 -0.04 -0.05 7 1 0.00 0.05 0.03 0.19 0.32 -0.01 -0.14 0.04 -0.02 8 1 -0.18 -0.05 0.00 -0.10 -0.10 0.09 -0.18 -0.19 0.03 9 1 -0.07 0.16 -0.06 0.14 0.26 -0.01 -0.06 -0.13 0.06 10 1 -0.03 -0.12 0.03 0.12 0.33 0.13 -0.21 -0.00 -0.00 11 1 0.26 0.15 0.32 -0.06 -0.06 -0.25 -0.25 0.13 0.08 12 6 0.03 -0.05 0.01 0.05 0.00 -0.04 0.12 -0.05 0.01 13 1 0.34 0.20 0.06 0.18 -0.02 0.21 0.43 0.14 0.16 14 1 -0.39 0.08 -0.14 0.17 0.02 0.20 -0.15 0.06 0.01 15 1 0.12 0.19 0.02 -0.36 -0.06 -0.01 0.01 0.12 0.03 16 1 0.13 0.07 -0.02 -0.31 -0.01 -0.04 -0.05 -0.07 -0.07 17 1 -0.30 -0.02 -0.16 0.17 -0.06 0.04 -0.19 -0.03 -0.07 13 14 15 A A A Frequencies -- 1010.4549 1037.3734 1044.9354 Red. masses -- 1.2603 1.5515 1.9915 Frc consts -- 0.7581 0.9837 1.2812 IR Inten -- 0.6889 0.7065 0.1071 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.13 0.06 -0.01 0.17 0.03 0.07 2 6 -0.01 -0.00 0.01 -0.00 -0.05 -0.04 0.04 0.02 0.03 3 6 -0.04 -0.05 0.06 0.08 -0.02 -0.01 -0.04 -0.11 -0.02 4 6 -0.00 0.06 -0.07 -0.07 0.01 0.01 -0.01 0.10 -0.00 5 1 -0.08 -0.15 0.16 -0.09 -0.37 0.06 -0.00 -0.15 -0.04 6 1 0.09 0.02 0.10 0.22 0.17 -0.03 0.23 0.28 -0.12 7 1 0.25 0.31 -0.04 0.12 -0.09 0.00 0.08 -0.07 -0.02 8 1 -0.14 -0.06 -0.07 0.44 0.16 0.10 0.20 -0.03 0.15 9 1 0.30 0.02 0.06 0.07 0.08 0.00 -0.31 -0.06 -0.02 10 1 0.39 -0.13 0.00 -0.02 -0.04 -0.04 -0.19 0.11 0.04 11 1 -0.30 0.10 -0.01 -0.20 0.02 -0.05 -0.23 0.13 0.05 12 6 -0.03 -0.02 0.04 0.11 -0.03 0.03 -0.10 -0.09 -0.09 13 1 -0.08 0.04 -0.14 0.32 0.11 0.11 0.24 0.09 0.13 14 1 -0.17 -0.02 -0.16 -0.09 0.05 0.03 -0.41 0.05 -0.01 15 1 0.27 0.06 0.03 0.07 0.11 0.04 -0.40 0.09 -0.06 16 1 0.29 -0.23 -0.06 -0.27 0.05 -0.00 0.05 0.08 0.08 17 1 -0.13 0.11 0.11 -0.39 0.17 0.06 0.05 0.07 0.07 16 17 18 A A A Frequencies -- 1091.7262 1169.2850 1207.7372 Red. masses -- 2.2723 1.9737 1.8924 Frc consts -- 1.5957 1.5899 1.6263 IR Inten -- 0.1711 1.7165 0.4136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.03 -0.04 -0.14 -0.07 -0.01 -0.03 0.13 2 6 0.19 -0.05 0.01 0.00 0.15 0.04 -0.01 0.04 -0.15 3 6 -0.16 -0.12 -0.03 0.06 -0.12 -0.01 0.01 -0.01 0.15 4 6 0.05 0.11 -0.04 -0.07 0.07 -0.01 -0.02 -0.00 -0.10 5 1 0.05 0.10 -0.05 -0.08 -0.30 0.02 -0.11 -0.11 0.19 6 1 0.06 0.13 -0.07 0.27 0.27 -0.06 0.04 -0.08 0.17 7 1 0.05 0.12 -0.04 0.17 -0.06 -0.02 0.22 0.31 -0.06 8 1 -0.28 -0.21 0.01 0.16 -0.14 0.18 -0.09 0.05 -0.15 9 1 -0.44 -0.25 -0.03 -0.17 0.02 0.01 0.21 -0.23 0.13 10 1 0.30 -0.14 0.01 -0.28 0.06 0.04 -0.19 -0.25 -0.16 11 1 0.36 -0.12 0.02 0.01 0.17 0.17 0.17 0.05 0.20 12 6 0.06 0.03 0.03 0.00 0.09 0.04 0.02 0.02 -0.08 13 1 0.01 -0.01 0.02 -0.30 -0.10 -0.09 0.07 -0.06 0.15 14 1 0.14 0.01 0.06 0.33 -0.06 -0.00 0.12 0.05 0.17 15 1 0.06 -0.01 0.02 0.17 -0.15 0.01 -0.31 -0.06 -0.06 16 1 -0.29 0.17 0.04 0.07 -0.05 -0.07 0.03 0.28 0.14 17 1 -0.21 0.06 -0.00 0.14 -0.23 -0.17 -0.00 -0.12 -0.19 19 20 21 A A A Frequencies -- 1282.8127 1310.7013 1345.4129 Red. masses -- 1.3240 1.2655 1.1173 Frc consts -- 1.2837 1.2809 1.1916 IR Inten -- 1.0922 0.3319 0.1798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.08 -0.03 0.07 0.01 -0.02 0.04 -0.02 2 6 -0.00 0.01 0.00 -0.06 0.02 -0.04 -0.03 -0.03 0.05 3 6 -0.02 -0.01 -0.07 0.04 -0.04 -0.01 0.02 -0.00 0.01 4 6 0.01 0.01 0.07 -0.05 0.04 0.05 -0.01 0.01 -0.02 5 1 0.07 0.01 -0.12 -0.00 -0.07 -0.07 -0.03 -0.05 0.03 6 1 -0.02 0.09 -0.13 0.15 0.21 -0.09 0.02 -0.01 0.04 7 1 -0.11 -0.19 0.04 0.04 -0.16 0.03 0.04 0.03 -0.02 8 1 -0.06 -0.09 0.05 -0.37 -0.34 0.07 -0.01 -0.03 0.04 9 1 0.20 0.29 -0.05 0.30 0.25 0.01 -0.12 -0.14 0.01 10 1 0.43 -0.19 -0.02 0.09 -0.12 -0.05 -0.23 0.21 0.07 11 1 -0.29 0.12 0.01 0.45 -0.18 -0.02 0.38 -0.23 -0.10 12 6 0.02 0.05 -0.07 0.00 -0.05 0.00 0.01 0.01 -0.04 13 1 -0.01 -0.09 0.14 0.14 0.06 0.01 0.05 -0.01 0.05 14 1 0.20 0.04 0.17 -0.14 0.01 -0.01 0.09 0.02 0.09 15 1 -0.23 -0.11 -0.06 0.02 0.11 0.01 -0.12 -0.01 -0.04 16 1 0.38 0.06 0.07 0.01 -0.03 0.00 0.60 -0.26 -0.05 17 1 -0.30 -0.02 -0.14 0.36 -0.06 0.03 -0.36 0.18 0.07 22 23 24 A A A Frequencies -- 1355.2540 1397.2759 1420.3118 Red. masses -- 1.2187 1.4050 1.5108 Frc consts -- 1.3188 1.6162 1.7957 IR Inten -- 3.8129 5.5616 0.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 -0.00 0.00 -0.02 -0.13 0.04 0.00 2 6 -0.05 0.05 0.03 0.04 0.03 -0.01 0.15 -0.05 -0.01 3 6 -0.01 -0.02 -0.02 -0.15 -0.09 0.01 -0.02 0.02 0.01 4 6 0.01 -0.03 -0.02 0.03 -0.03 0.03 0.02 0.03 -0.00 5 1 0.00 0.10 0.02 0.07 0.21 -0.08 -0.02 -0.10 0.09 6 1 -0.00 -0.06 0.02 0.02 0.05 -0.14 -0.09 -0.06 0.05 7 1 0.03 0.13 -0.01 -0.05 0.13 0.03 -0.13 -0.13 -0.01 8 1 0.44 0.25 0.03 0.43 0.27 0.03 -0.20 -0.08 -0.02 9 1 -0.28 -0.14 -0.02 0.58 0.30 0.03 0.11 0.01 0.00 10 1 0.43 -0.13 0.01 -0.30 0.08 -0.00 -0.44 0.11 0.01 11 1 0.09 0.00 0.04 0.24 -0.04 0.05 -0.44 0.18 -0.02 12 6 0.00 -0.04 -0.02 -0.00 0.00 0.01 0.02 -0.03 -0.01 13 1 0.16 0.04 0.07 -0.00 0.02 -0.02 0.08 0.01 0.02 14 1 -0.02 0.00 0.07 0.03 -0.01 -0.01 -0.04 0.02 0.08 15 1 0.03 0.07 -0.01 0.01 0.00 0.00 -0.01 0.10 0.00 16 1 0.28 -0.08 0.00 0.04 -0.04 -0.02 0.37 -0.12 -0.02 17 1 0.47 -0.18 -0.04 -0.02 0.02 0.01 0.43 -0.16 -0.01 25 26 27 A A A Frequencies -- 1439.7331 1443.9989 1512.7569 Red. masses -- 1.2495 1.2565 1.0748 Frc consts -- 1.5260 1.5437 1.4491 IR Inten -- 0.6504 4.6223 0.5350 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.02 2 6 -0.01 0.01 -0.00 0.03 -0.03 -0.00 -0.01 -0.04 -0.04 3 6 -0.01 -0.01 0.00 0.03 0.03 0.00 -0.01 0.01 -0.01 4 6 0.03 0.05 -0.02 -0.07 -0.10 0.03 -0.00 0.01 0.01 5 1 -0.02 -0.23 0.12 0.04 0.41 -0.23 0.04 -0.09 -0.15 6 1 -0.19 -0.13 0.11 0.35 0.25 -0.21 -0.12 -0.05 0.00 7 1 -0.15 -0.21 -0.04 0.29 0.39 0.07 0.12 -0.02 0.00 8 1 0.03 0.02 0.00 -0.15 -0.06 -0.03 0.01 -0.05 0.16 9 1 0.05 0.02 0.01 -0.07 -0.03 -0.01 0.10 -0.14 -0.02 10 1 -0.01 -0.05 -0.01 -0.08 0.06 0.01 0.18 0.50 0.01 11 1 0.05 -0.03 -0.04 -0.17 0.05 0.01 0.04 0.09 0.53 12 6 -0.12 -0.01 -0.03 -0.06 -0.00 -0.02 -0.00 -0.00 -0.00 13 1 0.37 0.23 0.26 0.19 0.11 0.15 -0.02 -0.01 -0.00 14 1 0.44 -0.15 0.20 0.23 -0.07 0.12 0.01 0.02 0.08 15 1 0.50 0.06 -0.06 0.26 0.03 -0.03 0.04 0.07 0.00 16 1 -0.07 0.04 0.01 0.04 0.01 0.00 -0.13 -0.35 -0.01 17 1 -0.05 0.03 0.02 -0.01 0.01 0.01 -0.03 -0.07 -0.37 28 29 30 A A A Frequencies -- 1518.2092 1524.6906 1529.6836 Red. masses -- 1.0635 1.0628 1.0418 Frc consts -- 1.4442 1.4557 1.4363 IR Inten -- 0.6611 1.3009 6.6793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.03 0.02 0.02 0.00 0.01 -0.01 2 6 -0.01 0.01 -0.00 0.01 0.03 0.03 -0.00 -0.00 -0.00 3 6 -0.01 0.05 -0.04 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 4 6 0.02 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 5 1 -0.04 -0.13 0.12 -0.04 0.03 0.13 -0.04 0.07 0.13 6 1 -0.05 0.09 -0.27 0.07 0.06 -0.07 0.10 0.03 0.04 7 1 -0.23 0.23 0.02 -0.14 0.07 0.00 -0.10 -0.03 -0.01 8 1 0.05 -0.19 0.55 0.02 -0.04 0.12 -0.00 -0.00 -0.02 9 1 0.27 -0.51 -0.06 0.04 -0.11 -0.02 0.00 0.03 0.00 10 1 0.02 -0.03 -0.01 -0.10 -0.29 -0.00 -0.01 0.05 0.00 11 1 -0.01 0.01 -0.02 -0.02 -0.04 -0.31 0.03 -0.00 0.03 12 6 -0.00 0.01 0.01 0.01 -0.02 -0.02 0.01 0.03 -0.04 13 1 0.05 0.03 0.04 -0.19 -0.12 -0.11 -0.11 -0.41 0.55 14 1 -0.00 -0.03 -0.12 -0.03 0.12 0.41 -0.39 0.21 0.11 15 1 -0.01 -0.13 -0.01 0.08 0.41 0.02 0.37 -0.32 -0.07 16 1 0.03 0.16 0.00 -0.17 -0.34 -0.01 -0.03 -0.02 -0.02 17 1 0.03 0.02 0.15 -0.09 -0.05 -0.37 0.03 0.01 0.01 31 32 33 A A A Frequencies -- 1532.4151 1537.9796 1541.4381 Red. masses -- 1.0487 1.0702 1.0760 Frc consts -- 1.4509 1.4915 1.5064 IR Inten -- 3.0054 2.7782 5.3001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 0.02 0.02 -0.00 -0.05 -0.04 2 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 3 6 0.02 -0.02 -0.00 -0.03 0.02 -0.03 -0.01 0.01 -0.02 4 6 0.02 -0.03 -0.03 -0.03 0.01 -0.03 -0.01 0.00 -0.02 5 1 -0.17 0.20 0.56 -0.02 0.34 -0.00 -0.04 0.21 0.10 6 1 0.35 0.17 -0.03 0.27 -0.07 0.48 0.20 -0.02 0.26 7 1 -0.50 0.02 -0.02 0.22 -0.39 -0.05 0.03 -0.22 -0.03 8 1 -0.05 -0.01 -0.12 0.06 -0.05 0.25 0.03 -0.03 0.13 9 1 -0.07 0.14 0.00 0.16 -0.19 -0.04 0.09 -0.08 -0.02 10 1 0.08 0.17 0.00 -0.04 -0.14 -0.00 0.09 0.18 0.00 11 1 0.01 0.03 0.18 -0.04 -0.01 -0.15 0.01 0.04 0.20 12 6 -0.01 0.00 0.01 -0.01 0.02 0.01 0.01 -0.03 -0.02 13 1 0.08 0.13 -0.08 0.10 0.09 0.04 -0.17 -0.09 -0.14 14 1 0.11 -0.08 -0.14 0.04 -0.08 -0.23 0.00 0.10 0.38 15 1 -0.10 -0.05 0.01 -0.06 -0.21 -0.01 0.06 0.40 0.02 16 1 -0.02 -0.10 0.01 -0.05 -0.16 0.01 0.09 0.37 -0.00 17 1 -0.04 -0.01 -0.11 -0.02 -0.03 -0.17 -0.00 0.07 0.37 34 35 36 A A A Frequencies -- 3012.7294 3023.7866 3027.6654 Red. masses -- 1.0606 1.0656 1.0654 Frc consts -- 5.6718 5.7403 5.7542 IR Inten -- 12.7466 18.1893 38.8718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.06 2 6 -0.02 -0.04 -0.05 -0.00 -0.01 0.03 -0.01 -0.02 -0.00 3 6 -0.01 0.01 0.01 -0.02 0.04 -0.05 -0.01 0.01 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 5 1 0.02 -0.00 0.01 -0.05 0.00 -0.02 -0.03 0.00 -0.01 6 1 -0.02 0.04 0.02 -0.01 0.02 0.01 0.01 -0.02 -0.01 7 1 -0.00 0.00 -0.03 0.00 0.01 -0.06 0.00 -0.00 0.01 8 1 0.08 -0.14 -0.06 0.24 -0.38 -0.18 0.08 -0.12 -0.06 9 1 -0.00 0.00 -0.02 -0.00 -0.04 0.77 0.00 -0.00 0.10 10 1 0.00 -0.07 0.75 -0.00 0.02 -0.28 -0.00 -0.01 0.07 11 1 0.19 0.50 -0.14 0.05 0.15 -0.03 0.11 0.29 -0.07 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 13 1 -0.03 0.04 0.02 0.00 -0.00 -0.00 0.02 -0.03 -0.01 14 1 -0.01 -0.05 0.01 0.01 0.02 -0.01 -0.01 -0.03 0.01 15 1 0.00 0.00 -0.04 0.00 -0.00 0.04 -0.01 0.01 -0.10 16 1 -0.01 0.02 -0.25 -0.00 0.01 -0.14 0.02 -0.06 0.83 17 1 -0.04 -0.11 0.03 -0.05 -0.15 0.04 0.12 0.35 -0.11 37 38 39 A A A Frequencies -- 3040.2293 3042.5873 3045.6506 Red. masses -- 1.0362 1.0450 1.0850 Frc consts -- 5.6430 5.6995 5.9297 IR Inten -- 39.0109 30.8222 8.8734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.01 0.03 -0.01 2 6 -0.00 -0.00 -0.01 0.01 0.02 -0.02 -0.02 -0.05 0.04 3 6 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 4 6 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.01 0.01 -0.01 5 1 0.01 -0.00 0.00 -0.47 0.02 -0.16 -0.17 0.00 -0.06 6 1 -0.00 0.01 0.00 0.21 -0.37 -0.18 0.07 -0.14 -0.07 7 1 -0.00 0.00 -0.01 0.00 -0.05 0.61 0.00 -0.02 0.30 8 1 0.02 -0.04 -0.02 0.09 -0.14 -0.06 -0.11 0.17 0.08 9 1 0.00 0.00 -0.03 -0.00 0.00 0.05 -0.00 0.01 -0.23 10 1 -0.00 -0.01 0.10 0.00 -0.01 0.16 -0.01 0.03 -0.41 11 1 0.00 0.01 -0.00 -0.07 -0.18 0.04 0.21 0.55 -0.13 12 6 -0.04 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 13 1 0.30 -0.36 -0.21 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.20 0.54 -0.16 -0.01 -0.03 0.01 0.03 0.08 -0.02 15 1 0.03 -0.05 0.59 0.00 -0.00 0.02 -0.00 -0.00 0.01 16 1 -0.00 -0.00 0.04 -0.01 0.00 -0.12 0.01 0.00 0.06 17 1 0.01 0.04 -0.01 0.07 0.19 -0.05 -0.15 -0.42 0.11 40 41 42 A A A Frequencies -- 3058.3548 3069.9948 3105.2890 Red. masses -- 1.0995 1.1019 1.1028 Frc consts -- 6.0593 6.1189 6.2656 IR Inten -- 30.9075 50.2700 56.8423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.02 -0.05 0.04 0.01 0.02 -0.02 2 6 -0.00 -0.01 -0.01 -0.01 -0.03 0.03 0.00 0.01 -0.01 3 6 0.03 -0.05 -0.06 -0.01 0.01 0.02 0.00 -0.00 0.00 4 6 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.02 -0.00 0.01 5 1 -0.03 0.00 -0.00 0.10 -0.00 0.03 -0.20 0.00 -0.06 6 1 0.10 -0.19 -0.09 -0.03 0.04 0.02 -0.01 0.03 0.02 7 1 -0.00 0.01 -0.09 0.00 0.00 -0.03 0.00 0.01 -0.11 8 1 -0.38 0.60 0.26 0.08 -0.13 -0.05 -0.01 0.01 0.00 9 1 0.01 -0.04 0.49 -0.01 0.02 -0.23 0.00 0.00 -0.00 10 1 0.00 -0.01 0.09 -0.00 0.02 -0.33 -0.00 -0.00 0.07 11 1 0.06 0.15 -0.04 0.12 0.32 -0.07 -0.02 -0.07 0.01 12 6 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.02 0.04 -0.07 13 1 0.02 -0.03 -0.02 0.02 -0.02 -0.02 -0.04 0.06 0.02 14 1 -0.01 -0.03 0.01 -0.08 -0.22 0.06 -0.21 -0.55 0.15 15 1 0.00 -0.00 0.07 0.01 -0.01 0.22 0.04 -0.05 0.67 16 1 -0.01 0.00 -0.10 -0.01 0.01 -0.38 0.01 -0.01 0.19 17 1 0.08 0.23 -0.06 0.20 0.59 -0.15 -0.08 -0.22 0.06 43 44 45 A A A Frequencies -- 3106.2625 3109.7620 3115.2532 Red. masses -- 1.1016 1.1018 1.1017 Frc consts -- 6.2626 6.2779 6.2994 IR Inten -- 59.9598 36.6877 58.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 2 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 4 6 -0.04 -0.01 -0.08 -0.01 0.01 -0.00 0.07 -0.05 -0.03 5 1 0.59 -0.02 0.18 0.12 -0.00 0.04 -0.48 0.00 -0.17 6 1 -0.12 0.20 0.08 0.03 -0.06 -0.03 -0.34 0.65 0.31 7 1 -0.01 -0.06 0.67 -0.00 -0.00 0.03 0.01 -0.03 0.19 8 1 -0.04 0.06 0.02 0.01 -0.01 -0.01 -0.08 0.13 0.06 9 1 0.00 -0.01 0.17 0.00 -0.00 0.01 -0.00 -0.01 0.07 10 1 0.00 -0.00 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 -0.03 0.01 0.00 0.02 -0.00 0.01 0.02 -0.00 12 6 0.00 0.02 -0.01 0.03 -0.07 -0.05 0.00 -0.01 0.00 13 1 0.04 -0.04 -0.03 -0.50 0.58 0.34 -0.05 0.06 0.04 14 1 -0.06 -0.15 0.04 0.14 0.34 -0.11 0.04 0.10 -0.03 15 1 0.01 -0.01 0.12 0.02 -0.04 0.32 -0.00 -0.00 -0.03 16 1 0.00 -0.00 0.05 0.00 -0.00 0.05 -0.00 0.00 -0.03 17 1 -0.01 -0.04 0.01 0.03 0.08 -0.02 0.04 0.11 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 72.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 153.904486 801.935762 866.027936 X 0.999987 0.004906 0.001063 Y -0.004905 0.999988 -0.000575 Z -0.001066 0.000570 0.999999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.56278 0.10801 0.10001 Rotational constants (GHZ): 11.72637 2.25048 2.08393 Zero-point vibrational energy 424299.3 (Joules/Mol) 101.40996 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.42 181.52 303.85 354.40 415.52 (Kelvin) 473.84 676.60 1068.50 1115.63 1224.08 1264.08 1328.11 1453.82 1492.55 1503.43 1570.75 1682.34 1737.66 1845.68 1885.81 1935.75 1949.91 2010.37 2043.51 2071.45 2077.59 2176.52 2184.36 2193.69 2200.87 2204.80 2212.81 2217.79 4334.65 4350.55 4356.14 4374.21 4377.60 4382.01 4400.29 4417.04 4467.82 4469.22 4474.25 4482.15 Zero-point correction= 0.161607 (Hartree/Particle) Thermal correction to Energy= 0.168607 Thermal correction to Enthalpy= 0.169551 Thermal correction to Gibbs Free Energy= 0.131264 Sum of electronic and zero-point Energies= -197.608787 Sum of electronic and thermal Energies= -197.601787 Sum of electronic and thermal Enthalpies= -197.600843 Sum of electronic and thermal Free Energies= -197.639130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.803 24.245 80.582 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 26.172 Vibrational 104.025 18.283 15.668 Vibration 1 0.600 1.961 3.819 Vibration 2 0.611 1.927 3.004 Vibration 3 0.643 1.824 2.033 Vibration 4 0.661 1.769 1.757 Vibration 5 0.685 1.695 1.481 Vibration 6 0.712 1.617 1.263 Vibration 7 0.827 1.316 0.737 Q Log10(Q) Ln(Q) Total Bot 0.419489D-60 -60.377279 -139.023823 Total V=0 0.905193D+14 13.956741 32.136585 Vib (Bot) 0.148975D-72 -72.826888 -167.690106 Vib (Bot) 1 0.248013D+01 0.394475 0.908312 Vib (Bot) 2 0.161738D+01 0.208813 0.480811 Vib (Bot) 3 0.940031D+00 -0.026858 -0.061842 Vib (Bot) 4 0.793730D+00 -0.100327 -0.231011 Vib (Bot) 5 0.662604D+00 -0.178746 -0.411578 Vib (Bot) 6 0.567579D+00 -0.245974 -0.566376 Vib (Bot) 7 0.358602D+00 -0.445388 -1.025543 Vib (V=0) 0.321464D+02 1.507133 3.470301 Vib (V=0) 1 0.303003D+01 0.481447 1.108573 Vib (V=0) 2 0.219291D+01 0.341020 0.785228 Vib (V=0) 3 0.156473D+01 0.194441 0.447716 Vib (V=0) 4 0.143809D+01 0.157785 0.363314 Vib (V=0) 5 0.133009D+01 0.123880 0.285244 Vib (V=0) 6 0.125640D+01 0.099129 0.228253 Vib (V=0) 7 0.111530D+01 0.047392 0.109124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240603D+08 7.381302 16.996075 Rotational 0.117033D+06 5.068307 11.670208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011359 -0.000004399 -0.000007804 2 6 0.000006662 -0.000000425 0.000013961 3 6 -0.000003185 -0.000002167 -0.000004759 4 6 -0.000002890 0.000001919 -0.000002533 5 1 0.000007054 0.000000408 0.000001221 6 1 -0.000000203 0.000003256 -0.000002807 7 1 -0.000001199 -0.000002977 0.000001676 8 1 0.000002062 0.000002991 0.000004661 9 1 -0.000007522 0.000004772 0.000000573 10 1 0.000005883 -0.000004024 0.000000834 11 1 -0.000003543 -0.000003376 -0.000005358 12 6 0.000019776 0.000007864 0.000005042 13 1 -0.000005346 -0.000000639 -0.000007378 14 1 -0.000003311 0.000000713 -0.000001759 15 1 -0.000006326 -0.000000551 -0.000001377 16 1 0.000004340 -0.000000984 0.000003874 17 1 -0.000000894 -0.000002379 0.000001934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019776 RMS 0.000005369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014168 RMS 0.000004208 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 --- 0.00171 0.00224 0.00262 0.00331 0.03251 Eigenvalues --- 0.03596 0.03945 0.04003 0.04075 0.04196 Eigenvalues --- 0.04756 0.04766 0.04779 0.04787 0.07186 Eigenvalues --- 0.07357 0.07693 0.09879 0.10927 0.12545 Eigenvalues --- 0.12603 0.12830 0.13692 0.14156 0.16169 Eigenvalues --- 0.16294 0.18312 0.21705 0.22693 0.27644 Eigenvalues --- 0.28653 0.29836 0.30971 0.32287 0.32520 Eigenvalues --- 0.32645 0.33156 0.33431 0.33463 0.33562 Eigenvalues --- 0.33635 0.33786 0.33975 0.34562 0.34635 Angle between quadratic step and forces= 75.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036908 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90100 0.00001 0.00000 0.00004 0.00004 2.90104 R2 2.89591 -0.00000 0.00000 -0.00004 -0.00004 2.89588 R3 2.07827 0.00000 0.00000 0.00000 0.00000 2.07828 R4 2.07482 -0.00000 0.00000 -0.00001 -0.00001 2.07481 R5 2.90595 -0.00001 0.00000 -0.00001 -0.00001 2.90593 R6 2.08001 -0.00001 0.00000 -0.00002 -0.00002 2.08000 R7 2.07802 0.00000 0.00000 0.00000 0.00000 2.07803 R8 2.89797 0.00000 0.00000 0.00002 0.00002 2.89798 R9 2.07574 0.00000 0.00000 0.00001 0.00001 2.07575 R10 2.07802 -0.00001 0.00000 -0.00002 -0.00002 2.07800 R11 2.07134 0.00001 0.00000 0.00002 0.00002 2.07136 R12 2.07065 0.00000 0.00000 0.00001 0.00001 2.07066 R13 2.07386 -0.00000 0.00000 -0.00000 -0.00000 2.07386 R14 2.07128 0.00001 0.00000 0.00002 0.00002 2.07131 R15 2.07324 0.00000 0.00000 0.00001 0.00001 2.07325 R16 2.07326 0.00000 0.00000 0.00001 0.00001 2.07326 A1 1.97058 0.00001 0.00000 0.00009 0.00009 1.97067 A2 1.90392 -0.00001 0.00000 -0.00008 -0.00008 1.90385 A3 1.91876 -0.00000 0.00000 -0.00002 -0.00002 1.91874 A4 1.91014 0.00000 0.00000 0.00005 0.00005 1.91019 A5 1.90476 -0.00001 0.00000 -0.00003 -0.00003 1.90473 A6 1.85190 0.00000 0.00000 -0.00001 -0.00001 1.85189 A7 2.00378 -0.00001 0.00000 -0.00008 -0.00008 2.00370 A8 1.90557 0.00001 0.00000 0.00004 0.00004 1.90561 A9 1.89533 -0.00000 0.00000 -0.00004 -0.00004 1.89529 A10 1.90576 -0.00000 0.00000 -0.00002 -0.00002 1.90574 A11 1.89782 0.00001 0.00000 0.00008 0.00008 1.89790 A12 1.84932 -0.00000 0.00000 0.00003 0.00003 1.84935 A13 1.99833 -0.00000 0.00000 -0.00002 -0.00002 1.99831 A14 1.89578 0.00001 0.00000 0.00005 0.00005 1.89583 A15 1.90493 -0.00000 0.00000 -0.00004 -0.00004 1.90490 A16 1.89963 -0.00000 0.00000 -0.00005 -0.00005 1.89958 A17 1.90946 0.00000 0.00000 0.00003 0.00003 1.90949 A18 1.84988 0.00000 0.00000 0.00002 0.00002 1.84990 A19 1.93834 0.00000 0.00000 0.00001 0.00001 1.93835 A20 1.95385 0.00000 0.00000 0.00004 0.00004 1.95389 A21 1.93794 -0.00001 0.00000 -0.00005 -0.00005 1.93789 A22 1.87450 -0.00000 0.00000 -0.00001 -0.00001 1.87449 A23 1.87834 0.00000 0.00000 0.00000 0.00000 1.87834 A24 1.87750 0.00000 0.00000 -0.00000 -0.00000 1.87749 A25 1.94582 0.00001 0.00000 0.00003 0.00003 1.94585 A26 1.94058 0.00000 0.00000 0.00004 0.00004 1.94062 A27 1.94006 0.00001 0.00000 0.00005 0.00005 1.94011 A28 1.87968 -0.00000 0.00000 -0.00005 -0.00005 1.87964 A29 1.87894 -0.00001 0.00000 -0.00003 -0.00003 1.87891 A30 1.87562 -0.00001 0.00000 -0.00005 -0.00005 1.87557 D1 3.09479 0.00001 0.00000 0.00050 0.00050 3.09528 D2 -1.04212 0.00000 0.00000 0.00044 0.00044 -1.04168 D3 0.96671 0.00000 0.00000 0.00048 0.00048 0.96718 D4 0.96704 0.00000 0.00000 0.00043 0.00043 0.96748 D5 3.11332 -0.00000 0.00000 0.00038 0.00038 3.11370 D6 -1.16103 -0.00000 0.00000 0.00041 0.00041 -1.16062 D7 -1.05688 0.00001 0.00000 0.00050 0.00050 -1.05637 D8 1.08940 0.00000 0.00000 0.00045 0.00045 1.08985 D9 3.09823 0.00000 0.00000 0.00048 0.00048 3.09871 D10 -3.13884 0.00000 0.00000 0.00007 0.00007 -3.13877 D11 -1.04101 0.00000 0.00000 0.00006 0.00006 -1.04095 D12 1.04780 -0.00000 0.00000 0.00006 0.00006 1.04786 D13 -1.01461 0.00000 0.00000 0.00007 0.00007 -1.01454 D14 1.08323 -0.00000 0.00000 0.00005 0.00005 1.08328 D15 -3.11114 -0.00000 0.00000 0.00006 0.00006 -3.11109 D16 1.00498 0.00000 0.00000 0.00006 0.00006 1.00504 D17 3.10281 -0.00000 0.00000 0.00005 0.00005 3.10286 D18 -1.09156 -0.00000 0.00000 0.00005 0.00005 -1.09151 D19 1.15070 0.00000 0.00000 0.00014 0.00014 1.15084 D20 -3.00545 -0.00000 0.00000 0.00010 0.00010 -3.00534 D21 -0.99605 0.00000 0.00000 0.00014 0.00014 -0.99591 D22 -0.99547 0.00000 0.00000 0.00016 0.00016 -0.99531 D23 1.13157 -0.00000 0.00000 0.00012 0.00012 1.13169 D24 3.14096 0.00000 0.00000 0.00015 0.00015 3.14112 D25 -3.00576 -0.00000 0.00000 0.00009 0.00009 -3.00567 D26 -0.87872 -0.00000 0.00000 0.00006 0.00006 -0.87866 D27 1.13068 -0.00000 0.00000 0.00009 0.00009 1.13076 D28 3.08906 0.00000 0.00000 0.00036 0.00036 3.08942 D29 -1.09898 0.00000 0.00000 0.00039 0.00039 -1.09859 D30 0.99971 0.00000 0.00000 0.00038 0.00038 1.00009 D31 0.96412 -0.00000 0.00000 0.00034 0.00034 0.96446 D32 3.05927 0.00000 0.00000 0.00037 0.00037 3.05964 D33 -1.12523 0.00000 0.00000 0.00037 0.00037 -1.12486 D34 -1.04982 -0.00000 0.00000 0.00033 0.00033 -1.04949 D35 1.04533 -0.00000 0.00000 0.00036 0.00036 1.04568 D36 -3.13917 -0.00000 0.00000 0.00035 0.00035 -3.13882 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001113 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-8.510746D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,12) 1.5325 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5378 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5335 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0984 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0974 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0961 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0971 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,12) 112.9058 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.0869 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9368 -DE/DX = 0.0 ! ! A4 A(12,1,16) 109.443 -DE/DX = 0.0 ! ! A5 A(12,1,17) 109.1349 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.1059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.808 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.1809 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.5943 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.1922 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.7372 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.9582 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.496 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6204 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.1445 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8405 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.4037 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.9902 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0587 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.9472 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.0358 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.4009 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.6209 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.5726 -DE/DX = 0.0 ! ! A25 A(1,12,13) 111.4875 -DE/DX = 0.0 ! ! A26 A(1,12,14) 111.187 -DE/DX = 0.0 ! ! A27 A(1,12,15) 111.1571 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.698 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.6553 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.465 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.3181 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -59.7092 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.3882 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 55.4076 -DE/DX = 0.0 ! ! D5 D(16,1,2,10) 178.3802 -DE/DX = 0.0 ! ! D6 D(16,1,2,11) -66.5224 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -60.5545 -DE/DX = 0.0 ! ! D8 D(17,1,2,10) 62.4181 -DE/DX = 0.0 ! ! D9 D(17,1,2,11) 177.5155 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -179.8425 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -59.6453 -DE/DX = 0.0 ! ! D12 D(2,1,12,15) 60.0348 -DE/DX = 0.0 ! ! D13 D(16,1,12,13) -58.1327 -DE/DX = 0.0 ! ! D14 D(16,1,12,14) 62.0645 -DE/DX = 0.0 ! ! D15 D(16,1,12,15) -178.2554 -DE/DX = 0.0 ! ! D16 D(17,1,12,13) 57.5809 -DE/DX = 0.0 ! ! D17 D(17,1,12,14) 177.7781 -DE/DX = 0.0 ! ! D18 D(17,1,12,15) -62.5418 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 65.9302 -DE/DX = 0.0 ! ! D20 D(1,2,3,8) -172.1994 -DE/DX = 0.0 ! ! D21 D(1,2,3,9) -57.0694 -DE/DX = 0.0 ! ! D22 D(10,2,3,4) -57.0364 -DE/DX = 0.0 ! ! D23 D(10,2,3,8) 64.834 -DE/DX = 0.0 ! ! D24 D(10,2,3,9) 179.964 -DE/DX = 0.0 ! ! D25 D(11,2,3,4) -172.2174 -DE/DX = 0.0 ! ! D26 D(11,2,3,8) -50.347 -DE/DX = 0.0 ! ! D27 D(11,2,3,9) 64.783 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 176.99 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -62.9669 -DE/DX = 0.0 ! ! D30 D(2,3,4,7) 57.2792 -DE/DX = 0.0 ! ! D31 D(8,3,4,5) 55.2399 -DE/DX = 0.0 ! ! D32 D(8,3,4,6) 175.283 -DE/DX = 0.0 ! ! D33 D(8,3,4,7) -64.4708 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -60.1504 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) 59.8927 -DE/DX = 0.0 ! ! D36 D(9,3,4,7) -179.8611 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180308D-01 0.458298D-01 0.152872D+00 x 0.132853D-01 0.337679D-01 0.112637D+00 y -0.100823D-01 -0.256265D-01 -0.854809D-01 z 0.685275D-02 0.174180D-01 0.581000D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.545002D+02 0.807610D+01 0.898587D+01 aniso 0.114247D+02 0.169297D+01 0.188368D+01 xx 0.578638D+02 0.857454D+01 0.954046D+01 yx 0.232166D+01 0.344034D+00 0.382789D+00 yy 0.510606D+02 0.756640D+01 0.841875D+01 zx 0.507218D+01 0.751620D+00 0.836290D+00 zy 0.903029D+00 0.133815D+00 0.148889D+00 zz 0.545762D+02 0.808736D+01 0.899840D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03592042 -0.11879521 -0.14163857 6 -1.99707738 1.64891642 1.06039615 6 -1.09697040 3.01555966 3.46177592 6 1.04902309 4.91477030 3.03059227 1 1.53770680 5.89714179 4.78746238 1 2.76920205 3.99442201 2.33665460 1 0.50276586 6.35191087 1.63877957 1 -2.71293685 4.00980584 4.30368916 1 -0.49860428 1.60463875 4.86513920 1 -2.59755929 3.05988311 -0.34496796 1 -3.69439475 0.54129802 1.51917879 6 -1.05831169 -1.53011103 -2.45447539 1 0.37415424 -2.78186881 -3.27384309 1 -2.70112572 -2.69285497 -1.95694854 1 -1.65755631 -0.20700287 -3.93389544 1 0.60262437 -1.49290833 1.28078746 1 1.64676308 0.96231161 -0.69360127 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180308D-01 0.458298D-01 0.152872D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.180308D-01 0.458298D-01 0.152872D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.545002D+02 0.807610D+01 0.898587D+01 aniso 0.114247D+02 0.169297D+01 0.188368D+01 xx 0.513822D+02 0.761405D+01 0.847177D+01 yx 0.132074D+01 0.195713D+00 0.217760D+00 yy 0.563128D+02 0.834470D+01 0.928473D+01 zx 0.669766D+00 0.992491D-01 0.110430D+00 zy 0.582744D+01 0.863538D+00 0.960815D+00 zz 0.558057D+02 0.826955D+01 0.920111D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C5H12\BESSELMAN\08-Sep-2022\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C5H12 conformer 2\\0,1\C,-0.0855232923,-0.0123852822,-0.049631849\C ,0.0328674574,0.0456114074,1.4798425741\C,1.4740165916,0.0365934116,2. 0162355357\C,2.2948160721,1.2805236223,1.6547611309\H,3.2918913896,1.2 399414862,2.1082415971\H,2.4310439551,1.3809261872,0.5721655044\H,1.80 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THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 43.2 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 8 13:51:18 2022.