Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514868/Gau-27559.inp" -scrdir="/scratch/webmo-13362/514868/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27560. 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 4-Sep-2020 ****************************************** %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 neopentane 300º ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 H 4 B5 3 A4 5 D3 0 H 4 B6 3 A5 6 D4 0 H 4 B7 3 A6 6 D5 0 H 3 B8 2 A7 4 D6 0 H 3 B9 2 A8 4 D7 0 H 1 B10 2 A9 10 D8 0 H 1 B11 2 A10 11 D9 0 H 1 B12 2 A11 11 D10 0 H 2 B13 1 A12 3 D11 0 H 5 B14 2 A13 14 D12 0 H 5 B15 2 A14 15 D13 0 H 5 B16 2 A15 15 D14 0 Variables: B1 1.53599 B2 1.54182 B3 1.53307 B4 1.53628 B5 1.09607 B6 1.09739 B7 1.09557 B8 1.10046 B9 1.0991 B10 1.09669 B11 1.09809 B12 1.09656 B13 1.10158 B14 1.09655 B15 1.09833 B16 1.09527 A1 110.54066 A2 115.01212 A3 110.51767 A4 110.93253 A5 111.11623 A6 112.05422 A7 108.83107 A8 108.40759 A9 111.40605 A10 110.89547 A11 111.34813 A12 107.77512 A13 110.95398 A14 110.7753 A15 112.13655 D1 -60. D2 -125.19231 D3 -145.91742 D4 119.60541 D5 -119.96612 D6 123.23764 D7 -121.95416 D8 -55.81541 D9 119.84744 D10 -120.42536 D11 117.20817 D12 61.97355 D13 119.38935 D14 -120.20865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 estimate D2E/DX2 ! ! R2 R(1,11) 1.0967 estimate D2E/DX2 ! ! R3 R(1,12) 1.0981 estimate D2E/DX2 ! ! R4 R(1,13) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.5418 estimate D2E/DX2 ! ! R6 R(2,5) 1.5363 estimate D2E/DX2 ! ! R7 R(2,14) 1.1016 estimate D2E/DX2 ! ! R8 R(3,4) 1.5331 estimate D2E/DX2 ! ! R9 R(3,9) 1.1005 estimate D2E/DX2 ! ! R10 R(3,10) 1.0991 estimate D2E/DX2 ! ! R11 R(4,6) 1.0961 estimate D2E/DX2 ! ! R12 R(4,7) 1.0974 estimate D2E/DX2 ! ! R13 R(4,8) 1.0956 estimate D2E/DX2 ! ! R14 R(5,15) 1.0966 estimate D2E/DX2 ! ! R15 R(5,16) 1.0983 estimate D2E/DX2 ! ! R16 R(5,17) 1.0953 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.406 estimate D2E/DX2 ! ! A2 A(2,1,12) 110.8955 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.3481 estimate D2E/DX2 ! ! A4 A(11,1,12) 107.6206 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.8345 estimate D2E/DX2 ! ! A6 A(12,1,13) 107.5558 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5407 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.5177 estimate D2E/DX2 ! ! A9 A(1,2,14) 107.7751 estimate D2E/DX2 ! ! A10 A(3,2,5) 112.4866 estimate D2E/DX2 ! ! A11 A(3,2,14) 107.4938 estimate D2E/DX2 ! ! A12 A(5,2,14) 107.8295 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0121 estimate D2E/DX2 ! ! A14 A(2,3,9) 108.8311 estimate D2E/DX2 ! ! A15 A(2,3,10) 108.4076 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4904 estimate D2E/DX2 ! ! A17 A(4,3,10) 108.757 estimate D2E/DX2 ! ! A18 A(9,3,10) 105.9548 estimate D2E/DX2 ! ! A19 A(3,4,6) 110.9325 estimate D2E/DX2 ! ! A20 A(3,4,7) 111.1162 estimate D2E/DX2 ! ! A21 A(3,4,8) 112.0542 estimate D2E/DX2 ! ! A22 A(6,4,7) 107.5613 estimate D2E/DX2 ! ! A23 A(6,4,8) 107.3518 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.6145 estimate D2E/DX2 ! ! A25 A(2,5,15) 110.954 estimate D2E/DX2 ! ! A26 A(2,5,16) 110.7753 estimate D2E/DX2 ! ! A27 A(2,5,17) 112.1365 estimate D2E/DX2 ! ! A28 A(15,5,16) 107.5562 estimate D2E/DX2 ! ! A29 A(15,5,17) 107.4867 estimate D2E/DX2 ! ! A30 A(16,5,17) 107.7355 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -57.2673 estimate D2E/DX2 ! ! D2 D(11,1,2,5) 177.5404 estimate D2E/DX2 ! ! D3 D(11,1,2,14) 59.9409 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 62.5802 estimate D2E/DX2 ! ! D5 D(12,1,2,5) -62.6121 estimate D2E/DX2 ! ! D6 D(12,1,2,14) 179.7884 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -177.6926 estimate D2E/DX2 ! ! D8 D(13,1,2,5) 57.1151 estimate D2E/DX2 ! ! D9 D(13,1,2,14) -60.4844 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) 63.2376 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 178.0458 estimate D2E/DX2 ! ! D13 D(5,2,3,4) 64.0691 estimate D2E/DX2 ! ! D14 D(5,2,3,9) -172.6932 estimate D2E/DX2 ! ! D15 D(5,2,3,10) -57.885 estimate D2E/DX2 ! ! D16 D(14,2,3,4) -177.3815 estimate D2E/DX2 ! ! D17 D(14,2,3,9) -54.1439 estimate D2E/DX2 ! ! D18 D(14,2,3,10) 60.6643 estimate D2E/DX2 ! ! D19 D(1,2,5,15) -55.5925 estimate D2E/DX2 ! ! D20 D(1,2,5,16) 63.7968 estimate D2E/DX2 ! ! D21 D(1,2,5,17) -175.8012 estimate D2E/DX2 ! ! D22 D(3,2,5,15) -179.6744 estimate D2E/DX2 ! ! D23 D(3,2,5,16) -60.285 estimate D2E/DX2 ! ! D24 D(3,2,5,17) 60.117 estimate D2E/DX2 ! ! D25 D(14,2,5,15) 61.9735 estimate D2E/DX2 ! ! D26 D(14,2,5,16) -178.6371 estimate D2E/DX2 ! ! D27 D(14,2,5,17) -58.2351 estimate D2E/DX2 ! ! D28 D(2,3,4,6) -176.1313 estimate D2E/DX2 ! ! D29 D(2,3,4,7) -56.5259 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 63.9026 estimate D2E/DX2 ! ! D31 D(9,3,4,6) 60.983 estimate D2E/DX2 ! ! D32 D(9,3,4,7) -179.4116 estimate D2E/DX2 ! ! D33 D(9,3,4,8) -58.9831 estimate D2E/DX2 ! ! D34 D(10,3,4,6) -54.3662 estimate D2E/DX2 ! ! D35 D(10,3,4,7) 65.2392 estimate D2E/DX2 ! ! D36 D(10,3,4,8) -174.3323 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 1.535992 3 6 0 1.443792 0.000000 2.076971 4 6 0 2.294510 -1.203164 1.653922 5 6 0 -0.829230 -1.175843 2.074453 6 1 0 3.281820 -1.171023 2.128848 7 1 0 1.817155 -2.147133 1.946002 8 1 0 2.453953 -1.233625 0.570449 9 1 0 1.940974 0.929986 1.762417 10 1 0 1.403096 0.035561 3.174739 11 1 0 0.552095 0.858896 -0.400263 12 1 0 0.472421 -0.910623 -0.391650 13 1 0 -1.020495 0.041119 -0.399186 14 1 0 -0.479624 0.932920 1.872283 15 1 0 -1.848229 -1.154814 1.669951 16 1 0 -0.378132 -2.134913 1.786325 17 1 0 -0.908318 -1.159099 3.166737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535992 0.000000 3 C 2.529495 1.541815 0.000000 4 C 3.073733 2.593508 1.533067 0.000000 5 C 2.524596 1.536284 2.559148 3.152038 0.000000 6 H 4.083335 3.534560 2.179985 1.096069 4.111412 7 H 3.420403 2.842595 2.183285 1.097387 2.821925 8 H 2.805196 2.911355 2.193596 1.095565 3.611738 9 H 2.781792 2.164145 1.100458 2.164968 3.493696 10 H 3.471154 2.157646 1.099097 2.154517 2.767924 11 H 1.096687 2.188971 2.769389 3.392311 3.488903 12 H 1.098092 2.183625 2.804797 2.754986 2.801125 13 H 1.096563 2.188153 3.493673 4.093012 2.763416 14 H 2.146118 1.101577 2.147502 3.508041 2.147086 15 H 2.745593 2.183459 3.512359 4.143052 1.096551 16 H 2.809234 2.182546 2.821655 2.833497 1.098327 17 H 3.492389 2.197245 2.839634 3.542408 1.095272 6 7 8 9 10 6 H 0.000000 7 H 1.769594 0.000000 8 H 1.765755 1.769790 0.000000 9 H 2.519202 3.085077 2.522924 0.000000 10 H 2.465631 2.538778 3.081795 1.756121 0.000000 11 H 4.238912 4.017655 2.989647 2.571231 3.765996 12 H 3.783310 2.966797 2.226304 3.191315 3.805331 13 H 5.135188 4.282594 3.825826 3.772653 4.318189 14 H 4.317507 3.842832 3.872281 2.423092 2.458918 15 H 5.150558 3.807355 4.441158 4.325853 3.775248 16 H 3.800218 2.201121 3.211134 3.843493 3.132320 17 H 4.316782 3.145570 4.248662 3.801954 2.601905 11 12 13 14 15 11 H 0.000000 12 H 1.771333 0.000000 13 H 1.772512 1.770499 0.000000 14 H 2.496876 3.070901 2.499484 0.000000 15 H 3.755313 3.113719 2.529175 2.504526 0.000000 16 H 3.822223 2.639300 3.150271 3.070715 1.770684 17 H 4.350702 3.824958 3.764162 2.497186 1.767434 16 17 16 H 0.000000 17 H 1.771679 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 -0.977138 1.302899 -0.242596 2 6 0 -0.610689 0.003845 0.490510 3 6 0 0.908790 -0.064783 0.742830 4 6 0 1.777665 -0.032033 -0.519817 5 6 0 -1.133682 -1.216524 -0.282371 6 1 0 2.837758 -0.152951 -0.268921 7 1 0 1.505748 -0.842442 -1.207970 8 1 0 1.676535 0.913224 -1.064359 9 1 0 1.196190 0.763534 1.407888 10 1 0 1.127049 -0.987794 1.298193 11 1 0 -0.648409 2.185750 0.318861 12 1 0 -0.501685 1.341943 -1.231648 13 1 0 -2.060286 1.384566 -0.392831 14 1 0 -1.109076 0.019952 1.472764 15 1 0 -2.214145 -1.139212 -0.452804 16 1 0 -0.648005 -1.293093 -1.264501 17 1 0 -0.951350 -2.153907 0.253995 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0015676 3.7645073 3.0594180 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 194.0243806943 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= 4.68D-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) = -197.768945178 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0104 ********************************************************************** 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 -- -10.18278 -10.17468 -10.16919 -10.16787 -10.16710 Alpha occ. eigenvalues -- -0.80273 -0.72291 -0.67579 -0.62795 -0.53800 Alpha occ. eigenvalues -- -0.46364 -0.44414 -0.42695 -0.39456 -0.37913 Alpha occ. eigenvalues -- -0.36965 -0.36773 -0.34199 -0.31492 -0.31129 Alpha occ. eigenvalues -- -0.30897 Alpha virt. eigenvalues -- 0.08342 0.12019 0.13028 0.15387 0.15502 Alpha virt. eigenvalues -- 0.16000 0.16912 0.18803 0.19321 0.19402 Alpha virt. eigenvalues -- 0.21608 0.22881 0.23632 0.24228 0.27478 Alpha virt. eigenvalues -- 0.28269 0.50695 0.51355 0.51985 0.53792 Alpha virt. eigenvalues -- 0.53931 0.59911 0.62873 0.63791 0.68295 Alpha virt. eigenvalues -- 0.72295 0.73182 0.76010 0.77136 0.85463 Alpha virt. eigenvalues -- 0.87459 0.87885 0.89385 0.89729 0.90589 Alpha virt. eigenvalues -- 0.92351 0.94060 0.96051 0.97263 0.98408 Alpha virt. eigenvalues -- 0.99567 1.00488 1.03032 1.03277 1.28040 Alpha virt. eigenvalues -- 1.41862 1.43493 1.44946 1.61239 1.67053 Alpha virt. eigenvalues -- 1.68609 1.69214 1.77604 1.79044 1.90558 Alpha virt. eigenvalues -- 1.95827 1.99778 2.02033 2.07249 2.09828 Alpha virt. eigenvalues -- 2.11862 2.13976 2.25475 2.26244 2.30330 Alpha virt. eigenvalues -- 2.32758 2.34705 2.42815 2.50484 2.54040 Alpha virt. eigenvalues -- 2.65392 2.70723 2.73540 4.12633 4.25566 Alpha virt. eigenvalues -- 4.29464 4.43306 4.57842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113612 0.382666 -0.053800 -0.008255 -0.056823 0.000177 2 C 0.382666 4.833151 0.390258 -0.043151 0.383519 0.004361 3 C -0.053800 0.390258 4.991605 0.375239 -0.048869 -0.027872 4 C -0.008255 -0.043151 0.375239 5.076468 -0.008329 0.372762 5 C -0.056823 0.383519 -0.048869 -0.008329 5.109067 0.000122 6 H 0.000177 0.004361 -0.027872 0.372762 0.000122 0.577469 7 H -0.000565 -0.005356 -0.037035 0.378033 0.002998 -0.030620 8 H 0.003069 -0.005351 -0.034447 0.378645 -0.000121 -0.031391 9 H -0.005322 -0.034436 0.371298 -0.040341 0.005639 -0.002417 10 H 0.006015 -0.036900 0.371595 -0.040833 -0.005478 -0.003759 11 H 0.369962 -0.030826 -0.002914 -0.000574 0.005335 -0.000033 12 H 0.374109 -0.033694 -0.008510 0.003639 -0.005255 -0.000083 13 H 0.369712 -0.029658 0.005275 0.000157 -0.003998 -0.000001 14 H -0.046697 0.380255 -0.042889 0.005329 -0.047006 -0.000140 15 H -0.004358 -0.029908 0.004960 0.000129 0.370544 0.000000 16 H -0.005109 -0.034538 -0.007360 0.002677 0.373012 -0.000119 17 H 0.005296 -0.029247 -0.003076 -0.000188 0.369770 -0.000025 7 8 9 10 11 12 1 C -0.000565 0.003069 -0.005322 0.006015 0.369962 0.374109 2 C -0.005356 -0.005351 -0.034436 -0.036900 -0.030826 -0.033694 3 C -0.037035 -0.034447 0.371298 0.371595 -0.002914 -0.008510 4 C 0.378033 0.378645 -0.040341 -0.040833 -0.000574 0.003639 5 C 0.002998 -0.000121 0.005639 -0.005478 0.005335 -0.005255 6 H -0.030620 -0.031391 -0.002417 -0.003759 -0.000033 -0.000083 7 H 0.574780 -0.033158 0.005269 -0.003649 0.000085 0.000298 8 H -0.033158 0.573001 -0.004579 0.005236 0.000423 0.002391 9 H 0.005269 -0.004579 0.615135 -0.037455 0.004443 -0.000154 10 H -0.003649 0.005236 -0.037455 0.617885 -0.000035 -0.000005 11 H 0.000085 0.000423 0.004443 -0.000035 0.583209 -0.032396 12 H 0.000298 0.002391 -0.000154 -0.000005 -0.032396 0.578431 13 H -0.000035 -0.000111 -0.000070 -0.000182 -0.030524 -0.031380 14 H 0.000023 -0.000007 -0.004111 -0.003122 -0.003531 0.005720 15 H -0.000158 -0.000020 -0.000174 -0.000057 -0.000023 -0.000227 16 H 0.003846 0.000097 -0.000012 -0.000158 -0.000045 0.004535 17 H 0.000198 0.000035 -0.000042 0.004320 -0.000186 -0.000031 13 14 15 16 17 1 C 0.369712 -0.046697 -0.004358 -0.005109 0.005296 2 C -0.029658 0.380255 -0.029908 -0.034538 -0.029247 3 C 0.005275 -0.042889 0.004960 -0.007360 -0.003076 4 C 0.000157 0.005329 0.000129 0.002677 -0.000188 5 C -0.003998 -0.047006 0.370544 0.373012 0.369770 6 H -0.000001 -0.000140 0.000000 -0.000119 -0.000025 7 H -0.000035 0.000023 -0.000158 0.003846 0.000198 8 H -0.000111 -0.000007 -0.000020 0.000097 0.000035 9 H -0.000070 -0.004111 -0.000174 -0.000012 -0.000042 10 H -0.000182 -0.003122 -0.000057 -0.000158 0.004320 11 H -0.030524 -0.003531 -0.000023 -0.000045 -0.000186 12 H -0.031380 0.005720 -0.000227 0.004535 -0.000031 13 H 0.582596 -0.003429 0.004283 -0.000245 -0.000039 14 H -0.003429 0.640935 -0.003180 0.005764 -0.003640 15 H 0.004283 -0.003180 0.581207 -0.031031 -0.031168 16 H -0.000245 0.005764 -0.031031 0.579341 -0.032090 17 H -0.000039 -0.003640 -0.031168 -0.032090 0.581336 Mulliken charges: 1 1 C -0.443688 2 C -0.061145 3 C -0.243458 4 C -0.451408 5 C -0.444127 6 H 0.141570 7 H 0.145046 8 H 0.146289 9 H 0.127329 10 H 0.126583 11 H 0.137631 12 H 0.142613 13 H 0.137650 14 H 0.119727 15 H 0.139180 16 H 0.141434 17 H 0.138775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025795 2 C 0.058582 3 C 0.010453 4 C -0.018504 5 C -0.024737 Electronic spatial extent (au): = 525.9886 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0033 Y= -0.0079 Z= 0.0783 Tot= 0.0787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9076 YY= -35.0119 ZZ= -34.8629 XY= 0.0364 XZ= -0.0452 YZ= 0.0207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0199 YY= -0.0844 ZZ= 0.0645 XY= 0.0364 XZ= -0.0452 YZ= 0.0207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0980 YYY= -0.2520 ZZZ= 0.0635 XYY= 1.1595 XXY= 0.0832 XXZ= 0.6938 XZZ= -0.0231 YZZ= 0.0516 YYZ= 1.0972 XYZ= 0.0550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.8886 YYYY= -225.3929 ZZZZ= -129.6005 XXXY= -1.1957 XXXZ= 2.7640 YYYX= 0.8198 YYYZ= -0.2429 ZZZX= -0.9651 ZZZY= 0.3896 XXYY= -101.7755 XXZZ= -85.9370 YYZZ= -58.0175 XXYZ= -0.3366 YYXZ= -0.9278 ZZXY= 0.2265 N-N= 1.940243806943D+02 E-N=-8.442055460994D+02 KE= 1.957266845802D+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 -0.001586666 -0.000241334 -0.001366285 2 6 -0.000300733 -0.000538350 -0.003621591 3 6 0.000288970 0.001372781 0.004016492 4 6 0.000738772 -0.001099860 0.000658251 5 6 0.000342673 -0.000991345 -0.001070325 6 1 -0.000274259 0.000179364 0.000157703 7 1 0.001984522 0.000408683 -0.000225767 8 1 0.000389327 0.000030230 0.000406573 9 1 -0.000239891 -0.001090526 -0.000193952 10 1 0.000436038 0.000218739 0.000362292 11 1 0.000159837 0.000172584 -0.000054830 12 1 -0.001763924 0.001190535 -0.000559423 13 1 0.000048758 0.000190192 -0.000071289 14 1 0.000876730 -0.000855806 0.000112749 15 1 0.000114820 -0.000022333 -0.000132386 16 1 -0.002208258 0.000520351 0.000440266 17 1 0.000993284 0.000556097 0.001141522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016492 RMS 0.001095106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006973088 RMS 0.001562047 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 --- 0.00230 0.00286 0.00290 0.00329 0.03234 Eigenvalues --- 0.03396 0.04659 0.04714 0.04870 0.05341 Eigenvalues --- 0.05371 0.05398 0.05467 0.05489 0.05490 Eigenvalues --- 0.08702 0.12478 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16683 0.17056 0.21938 0.28359 Eigenvalues --- 0.28851 0.28877 0.29142 0.33508 0.33631 Eigenvalues --- 0.33782 0.33868 0.33894 0.33973 0.34051 Eigenvalues --- 0.34065 0.34066 0.34121 0.34177 0.34210 RFO step: Lambda=-1.95582140D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06722940 RMS(Int)= 0.00189022 Iteration 2 RMS(Cart)= 0.00219326 RMS(Int)= 0.00024194 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00024193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90260 0.00205 0.00000 0.00705 0.00705 2.90966 R2 2.07244 0.00024 0.00000 0.00069 0.00069 2.07313 R3 2.07509 -0.00155 0.00000 -0.00454 -0.00454 2.07055 R4 2.07220 -0.00001 0.00000 -0.00003 -0.00003 2.07217 R5 2.91361 0.00493 0.00000 0.01726 0.01726 2.93087 R6 2.90316 0.00049 0.00000 0.00170 0.00170 2.90485 R7 2.08168 -0.00107 0.00000 -0.00318 -0.00318 2.07850 R8 2.89708 0.00168 0.00000 0.00573 0.00573 2.90281 R9 2.07956 -0.00097 0.00000 -0.00288 -0.00288 2.07668 R10 2.07699 0.00035 0.00000 0.00104 0.00104 2.07803 R11 2.07127 -0.00017 0.00000 -0.00051 -0.00051 2.07076 R12 2.07376 -0.00127 0.00000 -0.00373 -0.00373 2.07003 R13 2.07032 -0.00035 0.00000 -0.00100 -0.00100 2.06931 R14 2.07218 -0.00006 0.00000 -0.00017 -0.00017 2.07201 R15 2.07554 -0.00148 0.00000 -0.00434 -0.00434 2.07120 R16 2.06976 0.00108 0.00000 0.00313 0.00313 2.07289 A1 1.94440 -0.00027 0.00000 -0.00109 -0.00112 1.94328 A2 1.93549 0.00180 0.00000 0.01272 0.01271 1.94820 A3 1.94339 -0.00032 0.00000 -0.00416 -0.00415 1.93924 A4 1.87833 -0.00036 0.00000 0.00192 0.00188 1.88022 A5 1.88207 -0.00002 0.00000 -0.00312 -0.00313 1.87893 A6 1.87720 -0.00091 0.00000 -0.00668 -0.00666 1.87054 A7 1.92930 0.00446 0.00000 0.04496 0.04449 1.97379 A8 1.92890 -0.00120 0.00000 0.01240 0.01126 1.94016 A9 1.88103 -0.00110 0.00000 -0.01829 -0.01770 1.86333 A10 1.96326 -0.00086 0.00000 0.01023 0.00894 1.97220 A11 1.87612 -0.00203 0.00000 -0.03471 -0.03437 1.84175 A12 1.88198 0.00056 0.00000 -0.01921 -0.01921 1.86277 A13 2.00734 0.00697 0.00000 0.03434 0.03430 2.04164 A14 1.89946 -0.00225 0.00000 -0.01197 -0.01184 1.88762 A15 1.89207 -0.00164 0.00000 0.00006 -0.00010 1.89197 A16 1.91097 -0.00239 0.00000 -0.01456 -0.01449 1.89647 A17 1.89817 -0.00216 0.00000 -0.00548 -0.00574 1.89242 A18 1.84926 0.00106 0.00000 -0.00523 -0.00534 1.84392 A19 1.93614 -0.00102 0.00000 -0.00953 -0.00951 1.92663 A20 1.93934 0.00214 0.00000 0.01538 0.01535 1.95470 A21 1.95572 0.00016 0.00000 0.00211 0.00204 1.95776 A22 1.87730 -0.00082 0.00000 -0.00712 -0.00707 1.87023 A23 1.87364 0.00003 0.00000 -0.00378 -0.00380 1.86984 A24 1.87823 -0.00060 0.00000 0.00227 0.00217 1.88039 A25 1.93651 -0.00026 0.00000 -0.00247 -0.00250 1.93401 A26 1.93339 0.00256 0.00000 0.01708 0.01710 1.95050 A27 1.95715 -0.00184 0.00000 -0.01177 -0.01177 1.94538 A28 1.87721 -0.00110 0.00000 -0.00597 -0.00597 1.87124 A29 1.87600 0.00086 0.00000 0.00293 0.00289 1.87889 A30 1.88034 -0.00025 0.00000 0.00003 0.00007 1.88041 D1 -0.99950 0.00056 0.00000 0.07696 0.07723 -0.92227 D2 3.09867 -0.00069 0.00000 0.02235 0.02208 3.12074 D3 1.04617 -0.00006 0.00000 0.04937 0.04936 1.09552 D4 1.09223 0.00113 0.00000 0.08720 0.08749 1.17972 D5 -1.09279 -0.00012 0.00000 0.03259 0.03234 -1.06045 D6 3.13790 0.00052 0.00000 0.05961 0.05962 -3.08567 D7 -3.10132 0.00098 0.00000 0.08453 0.08479 -3.01653 D8 0.99685 -0.00027 0.00000 0.02991 0.02964 1.02648 D9 -1.05565 0.00037 0.00000 0.05693 0.05692 -0.99874 D10 -1.04720 -0.00027 0.00000 -0.03747 -0.03773 -1.08493 D11 1.10370 -0.00020 0.00000 -0.04145 -0.04179 1.06191 D12 3.10749 -0.00099 0.00000 -0.05387 -0.05424 3.05325 D13 1.11822 0.00089 0.00000 0.02009 0.02031 1.13853 D14 -3.01407 0.00097 0.00000 0.01610 0.01625 -2.99781 D15 -1.01028 0.00017 0.00000 0.00369 0.00380 -1.00648 D16 -3.09589 -0.00022 0.00000 -0.01988 -0.01966 -3.11555 D17 -0.94499 -0.00014 0.00000 -0.02386 -0.02371 -0.96870 D18 1.05879 -0.00094 0.00000 -0.03628 -0.03616 1.02263 D19 -0.97027 0.00156 0.00000 -0.02539 -0.02547 -0.99574 D20 1.11346 0.00168 0.00000 -0.02331 -0.02339 1.09008 D21 -3.06831 0.00189 0.00000 -0.01941 -0.01952 -3.08783 D22 -3.13591 -0.00274 0.00000 -0.10095 -0.10086 3.04642 D23 -1.05217 -0.00262 0.00000 -0.09888 -0.09878 -1.15095 D24 1.04924 -0.00240 0.00000 -0.09497 -0.09491 0.95433 D25 1.08164 -0.00009 0.00000 -0.05183 -0.05182 1.02982 D26 -3.11781 0.00002 0.00000 -0.04976 -0.04974 3.11564 D27 -1.01639 0.00024 0.00000 -0.04586 -0.04587 -1.06227 D28 -3.07407 -0.00042 0.00000 -0.01954 -0.01956 -3.09363 D29 -0.98656 -0.00071 0.00000 -0.02465 -0.02472 -1.01129 D30 1.11531 0.00013 0.00000 -0.00959 -0.00961 1.10570 D31 1.06435 -0.00062 0.00000 -0.01716 -0.01709 1.04727 D32 -3.13132 -0.00091 0.00000 -0.02227 -0.02225 3.12961 D33 -1.02945 -0.00007 0.00000 -0.00721 -0.00713 -1.03658 D34 -0.94887 0.00061 0.00000 0.00002 0.00002 -0.94885 D35 1.13864 0.00032 0.00000 -0.00509 -0.00515 1.13349 D36 -3.04267 0.00116 0.00000 0.00997 0.00997 -3.03271 Item Value Threshold Converged? Maximum Force 0.006973 0.000450 NO RMS Force 0.001562 0.000300 NO Maximum Displacement 0.230038 0.001800 NO RMS Displacement 0.066793 0.001200 NO Predicted change in Energy=-1.079745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041242 0.011926 -0.029917 2 6 0 0.005602 -0.029762 1.508529 3 6 0 1.449941 -0.020523 2.073549 4 6 0 2.352341 -1.205818 1.698918 5 6 0 -0.847130 -1.184393 2.058624 6 1 0 3.326457 -1.114925 2.192493 7 1 0 1.921114 -2.163840 2.009026 8 1 0 2.540257 -1.257723 0.621378 9 1 0 1.938266 0.909222 1.749869 10 1 0 1.393368 0.040328 3.170051 11 1 0 0.549426 0.847792 -0.424836 12 1 0 0.350691 -0.911323 -0.470979 13 1 0 -1.069797 0.131863 -0.390609 14 1 0 -0.456041 0.902637 1.865299 15 1 0 -1.884375 -1.101675 1.712928 16 1 0 -0.471913 -2.159752 1.728208 17 1 0 -0.861176 -1.185788 3.155460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539724 0.000000 3 C 2.578614 1.550951 0.000000 4 C 3.193902 2.631832 1.536098 0.000000 5 C 2.538236 1.537182 2.575141 3.219699 0.000000 6 H 4.189307 3.559981 2.175586 1.095801 4.176311 7 H 3.569606 2.911009 2.195444 1.095413 2.936827 8 H 2.949632 2.952864 2.197329 1.095033 3.680414 9 H 2.809133 2.162204 1.098934 2.155795 3.498140 10 H 3.506951 2.165978 1.099646 2.153310 2.784787 11 H 1.097051 2.191745 2.794070 3.460946 3.499674 12 H 1.095690 2.194241 2.911443 2.966780 2.812159 13 H 1.096544 2.188454 3.527659 4.226883 2.789419 14 H 2.134776 1.099894 2.127995 3.515718 2.132140 15 H 2.770335 2.182382 3.523720 4.238019 1.096461 16 H 2.827130 2.193886 2.896392 2.981150 1.096032 17 H 3.500491 2.190909 2.805288 3.528259 1.096926 6 7 8 9 10 6 H 0.000000 7 H 1.763199 0.000000 8 H 1.762641 1.769167 0.000000 9 H 2.494025 3.084018 2.516255 0.000000 10 H 2.455008 2.546537 3.081563 1.751801 0.000000 11 H 4.291220 4.107936 3.080774 2.581083 3.779874 12 H 3.998840 3.191466 2.471323 3.281303 3.905114 13 H 5.249185 4.469234 3.998445 3.772847 4.330573 14 H 4.299407 3.882629 3.897730 2.397096 2.422038 15 H 5.232870 3.962022 4.559957 4.319451 3.764436 16 H 3.966716 2.409451 3.333451 3.902311 3.224676 17 H 4.297511 3.164180 4.242228 3.768505 2.566426 11 12 13 14 15 11 H 0.000000 12 H 1.770907 0.000000 13 H 1.770765 1.764223 0.000000 14 H 2.501737 3.065854 2.461688 0.000000 15 H 3.780720 3.130688 2.570997 2.465892 0.000000 16 H 3.837193 2.659262 3.177790 3.065497 1.764882 17 H 4.352443 3.833408 3.788711 2.488006 1.770567 16 17 16 H 0.000000 17 H 1.771208 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 -1.073611 1.283162 -0.242793 2 6 0 -0.605469 -0.002546 0.463286 3 6 0 0.923328 -0.031758 0.722851 4 6 0 1.840091 0.002393 -0.509211 5 6 0 -1.114350 -1.254611 -0.269042 6 1 0 2.890410 -0.071626 -0.205681 7 1 0 1.641448 -0.831129 -1.191641 8 1 0 1.733411 0.931990 -1.078039 9 1 0 1.176483 0.817192 1.373122 10 1 0 1.159140 -0.933264 1.306718 11 1 0 -0.729716 2.178751 0.289352 12 1 0 -0.696439 1.339955 -1.269950 13 1 0 -2.167907 1.328044 -0.296747 14 1 0 -1.073201 -0.006009 1.458767 15 1 0 -2.207878 -1.242126 -0.348204 16 1 0 -0.716085 -1.319173 -1.288111 17 1 0 -0.829593 -2.172446 0.259861 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0297336 3.6216552 2.9352650 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 192.5407775322 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= 4.81D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999852 0.004459 -0.002223 -0.016458 Ang= 1.97 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) = -197.769510803 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0106 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 0.001386145 -0.000316094 0.001502361 2 6 0.000335500 0.000899979 0.000066378 3 6 -0.000608447 -0.000271692 -0.000406688 4 6 -0.001181414 0.000253765 -0.000130067 5 6 0.000888172 -0.000101595 -0.000245326 6 1 0.000137386 0.000340512 0.000169451 7 1 -0.000445725 -0.000363940 0.000061394 8 1 -0.000603994 0.000039893 -0.000805300 9 1 0.000047933 0.000093402 -0.000400070 10 1 -0.000980234 -0.000072147 -0.000296119 11 1 0.000090682 -0.000075686 0.000115576 12 1 0.000593605 -0.000692227 -0.000266186 13 1 -0.000142700 0.000068884 0.000645072 14 1 -0.000136386 0.000529987 0.000227326 15 1 -0.000067263 0.000135789 -0.000037653 16 1 0.000351875 -0.000544269 -0.000166575 17 1 0.000334866 0.000075438 -0.000033574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502361 RMS 0.000508796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042454 RMS 0.000820340 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.66D-04 DEPred=-1.08D-03 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9278D-01 Trust test= 5.24D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00286 0.00301 0.00328 0.03051 Eigenvalues --- 0.03650 0.04765 0.04822 0.04922 0.05327 Eigenvalues --- 0.05362 0.05381 0.05434 0.05457 0.05515 Eigenvalues --- 0.09073 0.12715 0.15372 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16119 0.17157 0.17896 0.23440 0.28734 Eigenvalues --- 0.28853 0.29095 0.31509 0.33548 0.33637 Eigenvalues --- 0.33786 0.33875 0.33953 0.34050 0.34061 Eigenvalues --- 0.34066 0.34091 0.34131 0.34191 0.34743 RFO step: Lambda=-7.61007622D-05 EMin= 2.29613001D-03 Quartic linear search produced a step of -0.28972. Iteration 1 RMS(Cart)= 0.02015403 RMS(Int)= 0.00016314 Iteration 2 RMS(Cart)= 0.00019254 RMS(Int)= 0.00005230 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90966 -0.00208 -0.00204 -0.00280 -0.00484 2.90481 R2 2.07313 -0.00005 -0.00020 0.00012 -0.00008 2.07305 R3 2.07055 0.00090 0.00131 0.00040 0.00172 2.07227 R4 2.07217 -0.00007 0.00001 -0.00016 -0.00015 2.07202 R5 2.93087 -0.00404 -0.00500 -0.00446 -0.00946 2.92141 R6 2.90485 -0.00068 -0.00049 -0.00112 -0.00161 2.90324 R7 2.07850 0.00058 0.00092 0.00019 0.00111 2.07961 R8 2.90281 -0.00127 -0.00166 -0.00121 -0.00287 2.89993 R9 2.07668 0.00022 0.00083 -0.00048 0.00035 2.07704 R10 2.07803 -0.00025 -0.00030 -0.00018 -0.00048 2.07755 R11 2.07076 0.00023 0.00015 0.00031 0.00045 2.07122 R12 2.07003 0.00051 0.00108 -0.00016 0.00092 2.07095 R13 2.06931 0.00069 0.00029 0.00110 0.00139 2.07070 R14 2.07201 0.00009 0.00005 0.00012 0.00017 2.07218 R15 2.07120 0.00066 0.00126 -0.00005 0.00121 2.07241 R16 2.07289 -0.00004 -0.00091 0.00095 0.00004 2.07293 A1 1.94328 -0.00001 0.00032 -0.00057 -0.00024 1.94304 A2 1.94820 0.00003 -0.00368 0.00441 0.00073 1.94893 A3 1.93924 -0.00087 0.00120 -0.00519 -0.00399 1.93525 A4 1.88022 -0.00001 -0.00055 0.00051 -0.00003 1.88019 A5 1.87893 0.00042 0.00091 0.00054 0.00145 1.88038 A6 1.87054 0.00050 0.00193 0.00038 0.00231 1.87285 A7 1.97379 -0.00119 -0.01289 0.00296 -0.00987 1.96392 A8 1.94016 0.00080 -0.00326 0.00126 -0.00180 1.93836 A9 1.86333 0.00031 0.00513 0.00227 0.00725 1.87058 A10 1.97220 -0.00056 -0.00259 -0.00513 -0.00742 1.96478 A11 1.84175 0.00063 0.00996 -0.00371 0.00621 1.84795 A12 1.86277 0.00014 0.00557 0.00252 0.00811 1.87087 A13 2.04164 -0.00353 -0.00994 -0.00201 -0.01194 2.02969 A14 1.88762 0.00103 0.00343 -0.00225 0.00114 1.88876 A15 1.89197 0.00044 0.00003 -0.00156 -0.00147 1.89050 A16 1.89647 0.00100 0.00420 -0.00192 0.00224 1.89871 A17 1.89242 0.00161 0.00166 0.00451 0.00622 1.89865 A18 1.84392 -0.00028 0.00155 0.00385 0.00541 1.84933 A19 1.92663 -0.00020 0.00276 -0.00301 -0.00026 1.92636 A20 1.95470 -0.00015 -0.00445 0.00388 -0.00056 1.95413 A21 1.95776 -0.00062 -0.00059 -0.00262 -0.00319 1.95456 A22 1.87023 0.00033 0.00205 0.00017 0.00221 1.87244 A23 1.86984 0.00054 0.00110 0.00199 0.00310 1.87294 A24 1.88039 0.00018 -0.00063 -0.00031 -0.00091 1.87948 A25 1.93401 -0.00004 0.00072 -0.00048 0.00025 1.93427 A26 1.95050 -0.00007 -0.00496 0.00510 0.00014 1.95064 A27 1.94538 -0.00035 0.00341 -0.00571 -0.00230 1.94308 A28 1.87124 0.00014 0.00173 -0.00070 0.00103 1.87227 A29 1.87889 0.00024 -0.00084 0.00230 0.00147 1.88036 A30 1.88041 0.00010 -0.00002 -0.00041 -0.00044 1.87997 D1 -0.92227 -0.00050 -0.02238 -0.00274 -0.02518 -0.94746 D2 3.12074 0.00057 -0.00640 0.00074 -0.00558 3.11517 D3 1.09552 -0.00019 -0.01430 -0.00425 -0.01855 1.07698 D4 1.17972 -0.00050 -0.02535 0.00053 -0.02489 1.15483 D5 -1.06045 0.00057 -0.00937 0.00402 -0.00528 -1.06573 D6 -3.08567 -0.00019 -0.01727 -0.00097 -0.01825 -3.10392 D7 -3.01653 -0.00044 -0.02457 0.00046 -0.02417 -3.04070 D8 1.02648 0.00064 -0.00859 0.00394 -0.00457 1.02192 D9 -0.99874 -0.00013 -0.01649 -0.00104 -0.01754 -1.01627 D10 -1.08493 0.00025 0.01093 -0.00792 0.00307 -1.08186 D11 1.06191 -0.00013 0.01211 -0.01376 -0.00158 1.06033 D12 3.05325 0.00030 0.01571 -0.01120 0.00458 3.05782 D13 1.13853 -0.00015 -0.00588 -0.00804 -0.01395 1.12458 D14 -2.99781 -0.00052 -0.00471 -0.01388 -0.01860 -3.01641 D15 -1.00648 -0.00010 -0.00110 -0.01132 -0.01244 -1.01892 D16 -3.11555 0.00011 0.00569 -0.00992 -0.00429 -3.11983 D17 -0.96870 -0.00026 0.00687 -0.01577 -0.00894 -0.97764 D18 1.02263 0.00016 0.01048 -0.01321 -0.00278 1.01985 D19 -0.99574 -0.00082 0.00738 -0.01682 -0.00942 -1.00516 D20 1.09008 -0.00071 0.00678 -0.01464 -0.00785 1.08223 D21 -3.08783 -0.00087 0.00566 -0.01560 -0.00992 -3.09775 D22 3.04642 0.00059 0.02922 -0.01768 0.01151 3.05793 D23 -1.15095 0.00071 0.02862 -0.01550 0.01308 -1.13787 D24 0.95433 0.00055 0.02750 -0.01647 0.01101 0.96534 D25 1.02982 0.00004 0.01501 -0.01199 0.00303 1.03285 D26 3.11564 0.00016 0.01441 -0.00981 0.00460 3.12024 D27 -1.06227 -0.00000 0.01329 -0.01077 0.00253 -1.05974 D28 -3.09363 -0.00002 0.00567 -0.02486 -0.01918 -3.11281 D29 -1.01129 0.00017 0.00716 -0.02414 -0.01695 -1.02823 D30 1.10570 -0.00016 0.00278 -0.02362 -0.02083 1.08488 D31 1.04727 0.00035 0.00495 -0.01882 -0.01388 1.03339 D32 3.12961 0.00054 0.00645 -0.01809 -0.01164 3.11797 D33 -1.03658 0.00021 0.00207 -0.01758 -0.01552 -1.05211 D34 -0.94885 -0.00067 -0.00000 -0.02470 -0.02472 -0.97357 D35 1.13349 -0.00049 0.00149 -0.02397 -0.02248 1.11101 D36 -3.03271 -0.00082 -0.00289 -0.02346 -0.02636 -3.05907 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.093905 0.001800 NO RMS Displacement 0.020214 0.001200 NO Predicted change in Energy=-1.300695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027279 0.013127 -0.023303 2 6 0 0.005113 -0.020642 1.513145 3 6 0 1.445162 -0.014011 2.075424 4 6 0 2.329389 -1.208785 1.693865 5 6 0 -0.835209 -1.185874 2.057573 6 1 0 3.314654 -1.120410 2.165827 7 1 0 1.895836 -2.160607 2.021078 8 1 0 2.490564 -1.270897 0.611798 9 1 0 1.938554 0.911126 1.745651 10 1 0 1.387811 0.048184 3.171554 11 1 0 0.549623 0.859516 -0.416036 12 1 0 0.388253 -0.904227 -0.457266 13 1 0 -1.055810 0.110839 -0.390475 14 1 0 -0.461219 0.910623 1.868581 15 1 0 -1.872239 -1.115204 1.708288 16 1 0 -0.446004 -2.156706 1.727888 17 1 0 -0.851410 -1.187806 3.154398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537160 0.000000 3 C 2.563879 1.545944 0.000000 4 C 3.161585 2.616601 1.534578 0.000000 5 C 2.533851 1.536329 2.563917 3.185512 0.000000 6 H 4.152796 3.548034 2.174234 1.096041 4.151791 7 H 3.550068 2.900393 2.194068 1.095902 2.900007 8 H 2.896827 2.924557 2.194272 1.095767 3.627432 9 H 2.792866 2.158807 1.099120 2.156260 3.491198 10 H 3.494399 2.160304 1.099390 2.156410 2.775909 11 H 1.097009 2.189271 2.787905 3.449220 3.495729 12 H 1.096599 2.193180 2.885145 2.913440 2.810801 13 H 1.096465 2.183257 3.514413 4.188729 2.779040 14 H 2.138464 1.100480 2.128854 3.508548 2.137963 15 H 2.770454 2.181879 3.514621 4.202695 1.096552 16 H 2.819606 2.193716 2.878963 2.933004 1.096671 17 H 3.495600 2.188519 2.795751 3.500154 1.096947 6 7 8 9 10 6 H 0.000000 7 H 1.765221 0.000000 8 H 1.765440 1.769564 0.000000 9 H 2.489445 3.084352 2.520230 0.000000 10 H 2.467757 2.541740 3.083568 1.755331 0.000000 11 H 4.269839 4.107670 3.059797 2.569958 3.772483 12 H 3.935883 3.161248 2.386851 3.248351 3.882595 13 H 5.210720 4.437033 3.935799 3.764267 4.320099 14 H 4.297751 3.874457 3.879634 2.402919 2.420837 15 H 5.207037 3.922894 4.501176 4.316196 3.757998 16 H 3.925334 2.360124 3.264008 3.885617 3.210699 17 H 4.282278 3.126998 4.200061 3.764835 2.557748 11 12 13 14 15 11 H 0.000000 12 H 1.771589 0.000000 13 H 1.771605 1.766391 0.000000 14 H 2.498778 3.069992 2.469114 0.000000 15 H 3.778582 3.137509 2.564087 2.473995 0.000000 16 H 3.832138 2.653223 3.162449 3.070592 1.766143 17 H 4.347692 3.829009 3.780791 2.491782 1.771609 16 17 16 H 0.000000 17 H 1.771455 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 -1.059816 1.279926 -0.248109 2 6 0 -0.606476 -0.000916 0.470771 3 6 0 0.917432 -0.027036 0.729548 4 6 0 1.818365 -0.001406 -0.512464 5 6 0 -1.100609 -1.253511 -0.268921 6 1 0 2.873346 -0.052418 -0.219688 7 1 0 1.623666 -0.850299 -1.177650 8 1 0 1.686042 0.916298 -1.096428 9 1 0 1.172067 0.829658 1.369314 10 1 0 1.152479 -0.924840 1.318921 11 1 0 -0.732050 2.177346 0.290997 12 1 0 -0.657339 1.336614 -1.266602 13 1 0 -2.152798 1.317991 -0.326713 14 1 0 -1.080596 -0.001358 1.463880 15 1 0 -2.193149 -1.245531 -0.362292 16 1 0 -0.687583 -1.316387 -1.282896 17 1 0 -0.817458 -2.169424 0.264202 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0192869 3.6751241 2.9792956 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 193.1068677430 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= 4.74D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.002013 0.000529 -0.000333 Ang= 0.24 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) = -197.769662490 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000148614 0.000136761 0.000330457 2 6 0.000324328 -0.000175136 -0.000389942 3 6 -0.000017511 0.000172553 0.000138909 4 6 -0.000095250 0.000001334 0.000098712 5 6 -0.000085459 0.000051367 0.000118788 6 1 0.000072570 -0.000003764 -0.000082649 7 1 -0.000029960 -0.000007838 0.000055888 8 1 -0.000150714 0.000024050 -0.000071372 9 1 0.000217283 -0.000005498 0.000037666 10 1 -0.000086462 -0.000001438 -0.000103532 11 1 0.000058707 -0.000053997 -0.000036773 12 1 -0.000010544 -0.000084230 0.000025799 13 1 -0.000042215 0.000078902 -0.000016349 14 1 -0.000357025 -0.000085927 -0.000098212 15 1 -0.000080376 -0.000015760 0.000128362 16 1 0.000051177 0.000041943 -0.000143796 17 1 0.000082837 -0.000073323 0.000008047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389942 RMS 0.000130647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577334 RMS 0.000116320 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-04 DEPred=-1.30D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 8.4853D-01 2.7885D-01 Trust test= 1.17D+00 RLast= 9.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00282 0.00299 0.00311 0.03127 Eigenvalues --- 0.03617 0.04735 0.04767 0.05030 0.05321 Eigenvalues --- 0.05357 0.05371 0.05460 0.05469 0.05517 Eigenvalues --- 0.09048 0.12574 0.15510 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16167 0.17001 0.17493 0.22522 0.28736 Eigenvalues --- 0.28836 0.29105 0.31509 0.33546 0.33627 Eigenvalues --- 0.33776 0.33875 0.33954 0.34048 0.34053 Eigenvalues --- 0.34065 0.34091 0.34128 0.34188 0.34665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.90310301D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18805 -0.18805 Iteration 1 RMS(Cart)= 0.01559726 RMS(Int)= 0.00014734 Iteration 2 RMS(Cart)= 0.00016107 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90481 -0.00031 -0.00091 -0.00032 -0.00123 2.90358 R2 2.07305 0.00000 -0.00001 0.00003 0.00001 2.07306 R3 2.07227 0.00006 0.00032 -0.00014 0.00018 2.07245 R4 2.07202 0.00005 -0.00003 0.00020 0.00017 2.07219 R5 2.92141 -0.00006 -0.00178 0.00150 -0.00028 2.92113 R6 2.90324 0.00005 -0.00030 0.00049 0.00019 2.90343 R7 2.07961 0.00005 0.00021 -0.00006 0.00015 2.07976 R8 2.89993 -0.00013 -0.00054 0.00004 -0.00050 2.89943 R9 2.07704 0.00008 0.00007 0.00018 0.00025 2.07729 R10 2.07755 -0.00010 -0.00009 -0.00024 -0.00033 2.07722 R11 2.07122 0.00003 0.00009 0.00002 0.00010 2.07132 R12 2.07095 0.00004 0.00017 -0.00007 0.00010 2.07105 R13 2.07070 0.00005 0.00026 -0.00008 0.00018 2.07088 R14 2.07218 0.00003 0.00003 0.00008 0.00011 2.07230 R15 2.07241 0.00002 0.00023 -0.00016 0.00006 2.07247 R16 2.07293 0.00001 0.00001 0.00005 0.00006 2.07299 A1 1.94304 0.00006 -0.00005 0.00049 0.00045 1.94349 A2 1.94893 -0.00009 0.00014 -0.00072 -0.00058 1.94835 A3 1.93525 0.00001 -0.00075 0.00076 0.00001 1.93526 A4 1.88019 -0.00000 -0.00001 -0.00014 -0.00014 1.88005 A5 1.88038 -0.00002 0.00027 -0.00020 0.00007 1.88045 A6 1.87285 0.00004 0.00043 -0.00023 0.00021 1.87306 A7 1.96392 -0.00011 -0.00186 0.00104 -0.00083 1.96309 A8 1.93836 0.00020 -0.00034 0.00091 0.00054 1.93890 A9 1.87058 -0.00005 0.00136 -0.00148 -0.00011 1.87047 A10 1.96478 -0.00013 -0.00140 0.00007 -0.00134 1.96343 A11 1.84795 0.00018 0.00117 0.00145 0.00262 1.85058 A12 1.87087 -0.00008 0.00152 -0.00225 -0.00072 1.87016 A13 2.02969 -0.00058 -0.00225 -0.00092 -0.00316 2.02653 A14 1.88876 0.00030 0.00021 0.00192 0.00213 1.89089 A15 1.89050 0.00013 -0.00028 0.00044 0.00017 1.89067 A16 1.89871 0.00007 0.00042 -0.00057 -0.00015 1.89856 A17 1.89865 0.00020 0.00117 -0.00045 0.00072 1.89936 A18 1.84933 -0.00009 0.00102 -0.00039 0.00062 1.84995 A19 1.92636 0.00014 -0.00005 0.00130 0.00125 1.92761 A20 1.95413 -0.00005 -0.00011 -0.00018 -0.00029 1.95384 A21 1.95456 -0.00018 -0.00060 -0.00102 -0.00162 1.95294 A22 1.87244 -0.00000 0.00042 0.00010 0.00051 1.87295 A23 1.87294 0.00003 0.00058 -0.00015 0.00043 1.87337 A24 1.87948 0.00007 -0.00017 -0.00003 -0.00020 1.87928 A25 1.93427 0.00018 0.00005 0.00144 0.00149 1.93575 A26 1.95064 -0.00022 0.00003 -0.00165 -0.00162 1.94902 A27 1.94308 0.00002 -0.00043 0.00040 -0.00003 1.94305 A28 1.87227 0.00002 0.00019 -0.00003 0.00016 1.87244 A29 1.88036 -0.00006 0.00028 -0.00019 0.00008 1.88044 A30 1.87997 0.00006 -0.00008 0.00002 -0.00006 1.87991 D1 -0.94746 -0.00002 -0.00474 0.01711 0.01238 -0.93508 D2 3.11517 0.00009 -0.00105 0.01545 0.01440 3.12957 D3 1.07698 0.00010 -0.00349 0.01853 0.01504 1.09202 D4 1.15483 -0.00004 -0.00468 0.01679 0.01211 1.16694 D5 -1.06573 0.00007 -0.00099 0.01513 0.01413 -1.05160 D6 -3.10392 0.00009 -0.00343 0.01820 0.01477 -3.08915 D7 -3.04070 -0.00004 -0.00455 0.01653 0.01199 -3.02871 D8 1.02192 0.00006 -0.00086 0.01487 0.01401 1.03593 D9 -1.01627 0.00008 -0.00330 0.01795 0.01465 -1.00162 D10 -1.08186 -0.00005 0.00058 -0.01538 -0.01481 -1.09667 D11 1.06033 -0.00013 -0.00030 -0.01524 -0.01555 1.04478 D12 3.05782 -0.00001 0.00086 -0.01449 -0.01364 3.04418 D13 1.12458 0.00002 -0.00262 -0.01324 -0.01585 1.10872 D14 -3.01641 -0.00006 -0.00350 -0.01310 -0.01659 -3.03301 D15 -1.01892 0.00006 -0.00234 -0.01235 -0.01468 -1.03361 D16 -3.11983 -0.00003 -0.00081 -0.01503 -0.01583 -3.13566 D17 -0.97764 -0.00011 -0.00168 -0.01489 -0.01657 -0.99421 D18 1.01985 0.00000 -0.00052 -0.01414 -0.01466 1.00519 D19 -1.00516 -0.00008 -0.00177 -0.02200 -0.02377 -1.02893 D20 1.08223 -0.00008 -0.00148 -0.02216 -0.02363 1.05859 D21 -3.09775 -0.00014 -0.00186 -0.02299 -0.02485 -3.12260 D22 3.05793 0.00001 0.00216 -0.02418 -0.02202 3.03591 D23 -1.13787 0.00002 0.00246 -0.02435 -0.02189 -1.15976 D24 0.96534 -0.00004 0.00207 -0.02517 -0.02310 0.94224 D25 1.03285 -0.00008 0.00057 -0.02460 -0.02403 1.00882 D26 3.12024 -0.00008 0.00086 -0.02476 -0.02390 3.09634 D27 -1.05974 -0.00014 0.00048 -0.02559 -0.02511 -1.08485 D28 -3.11281 -0.00003 -0.00361 -0.01334 -0.01695 -3.12976 D29 -1.02823 0.00004 -0.00319 -0.01246 -0.01565 -1.04388 D30 1.08488 -0.00004 -0.00392 -0.01335 -0.01727 1.06761 D31 1.03339 -0.00006 -0.00261 -0.01478 -0.01739 1.01600 D32 3.11797 -0.00000 -0.00219 -0.01390 -0.01609 3.10188 D33 -1.05211 -0.00008 -0.00292 -0.01479 -0.01771 -1.06981 D34 -0.97357 -0.00011 -0.00465 -0.01377 -0.01842 -0.99199 D35 1.11101 -0.00005 -0.00423 -0.01289 -0.01712 1.09388 D36 -3.05907 -0.00012 -0.00496 -0.01378 -0.01874 -3.07781 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.062492 0.001800 NO RMS Displacement 0.015605 0.001200 NO Predicted change in Energy=-1.974374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026260 0.018499 -0.024253 2 6 0 0.004583 -0.019828 1.511467 3 6 0 1.444311 -0.009042 2.074099 4 6 0 2.323278 -1.210702 1.703231 5 6 0 -0.829113 -1.191685 2.052129 6 1 0 3.315637 -1.114205 2.158572 7 1 0 1.893959 -2.156038 2.054147 8 1 0 2.467598 -1.292614 0.620006 9 1 0 1.941286 0.910965 1.735042 10 1 0 1.386840 0.063772 3.169393 11 1 0 0.557871 0.861028 -0.414611 12 1 0 0.382380 -0.901255 -0.459920 13 1 0 -1.053760 0.125402 -0.392010 14 1 0 -0.468453 0.907275 1.869165 15 1 0 -1.872249 -1.114695 1.722736 16 1 0 -0.446629 -2.157285 1.699871 17 1 0 -0.825493 -1.211345 3.148925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536508 0.000000 3 C 2.562502 1.545797 0.000000 4 C 3.164722 2.613676 1.534312 0.000000 5 C 2.533867 1.536428 2.562730 3.171697 0.000000 6 H 4.149219 3.546757 2.174944 1.096095 4.146841 7 H 3.568697 2.903039 2.193667 1.095955 2.888789 8 H 2.890227 2.912238 2.192957 1.095862 3.595757 9 H 2.786189 2.160366 1.099252 2.156015 3.492391 10 H 3.492603 2.160172 1.099216 2.156579 2.781169 11 H 1.097016 2.189021 2.781452 3.448765 3.496021 12 H 1.096694 2.192261 2.888770 2.922681 2.804007 13 H 1.096555 2.182752 3.512852 4.192803 2.785498 14 H 2.137870 1.100560 2.130798 3.508151 2.137565 15 H 2.782764 2.183086 3.513615 4.196670 1.096612 16 H 2.807730 2.192671 2.886286 2.927185 1.096706 17 H 3.495761 2.188608 2.784384 3.464793 1.096978 6 7 8 9 10 6 H 0.000000 7 H 1.765641 0.000000 8 H 1.765839 1.769554 0.000000 9 H 2.483854 3.083922 2.525088 0.000000 10 H 2.475812 2.535448 3.083374 1.755708 0.000000 11 H 4.257709 4.120993 3.058703 2.556822 3.764026 12 H 3.937746 3.190593 2.380658 3.245333 3.887432 13 H 5.209005 4.458442 3.928729 3.756563 4.317861 14 H 4.299939 3.872867 3.875604 2.413472 2.417479 15 H 5.206161 3.921549 4.481287 4.318159 3.755431 16 H 3.931039 2.367248 3.225908 3.888127 3.233295 17 H 4.259014 3.080001 4.152888 3.762756 2.553578 11 12 13 14 15 11 H 0.000000 12 H 1.771578 0.000000 13 H 1.771726 1.766673 0.000000 14 H 2.504219 3.069093 2.463092 0.000000 15 H 3.791730 3.145297 2.584553 2.465856 0.000000 16 H 3.819721 2.632406 3.155192 3.069310 1.766326 17 H 4.348243 3.818229 3.791730 2.500763 1.771737 16 17 16 H 0.000000 17 H 1.771467 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 -1.072065 1.270811 -0.255773 2 6 0 -0.606521 -0.000086 0.471512 3 6 0 0.917277 -0.007742 0.731259 4 6 0 1.814500 -0.000745 -0.513351 5 6 0 -1.084278 -1.263020 -0.261536 6 1 0 2.871419 -0.019113 -0.223508 7 1 0 1.636182 -0.873530 -1.151760 8 1 0 1.658953 0.895663 -1.124228 9 1 0 1.166690 0.864361 1.352214 10 1 0 1.159958 -0.891281 1.338500 11 1 0 -0.743536 2.175399 0.270756 12 1 0 -0.678783 1.318450 -1.278416 13 1 0 -2.165963 1.303095 -0.324898 14 1 0 -1.083862 -0.000250 1.463166 15 1 0 -2.178115 -1.281400 -0.337309 16 1 0 -0.686081 -1.313944 -1.282128 17 1 0 -0.770342 -2.172757 0.264945 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0153770 3.6837649 2.9858936 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 193.1817383546 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= 4.74D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 0.004963 -0.000573 -0.004207 Ang= 0.75 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) = -197.769685012 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000043359 0.000018773 0.000003638 2 6 0.000200494 0.000016950 -0.000033874 3 6 -0.000034537 0.000098964 0.000098867 4 6 0.000030438 -0.000080919 0.000004597 5 6 -0.000066587 -0.000048192 0.000028651 6 1 0.000010292 -0.000011145 -0.000065872 7 1 0.000015516 0.000048557 0.000036360 8 1 -0.000000801 -0.000023532 -0.000010171 9 1 -0.000010665 -0.000005631 0.000043077 10 1 -0.000000531 -0.000002434 0.000002855 11 1 -0.000026948 -0.000002905 -0.000000375 12 1 -0.000020965 -0.000004123 -0.000023183 13 1 0.000007325 -0.000013358 -0.000055040 14 1 -0.000046824 -0.000007881 -0.000026745 15 1 0.000012606 0.000018550 0.000029748 16 1 -0.000002476 0.000012871 -0.000033784 17 1 -0.000022977 -0.000014546 0.000001250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200494 RMS 0.000044782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093569 RMS 0.000030388 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= -2.25D-05 DEPred=-1.97D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2283D-01 Trust test= 1.14D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00247 0.00296 0.00325 0.03153 Eigenvalues --- 0.03613 0.04743 0.04770 0.05071 0.05341 Eigenvalues --- 0.05368 0.05408 0.05457 0.05476 0.05511 Eigenvalues --- 0.09042 0.12613 0.15501 0.15980 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16146 Eigenvalues --- 0.16314 0.16903 0.17821 0.22537 0.28805 Eigenvalues --- 0.28863 0.29140 0.32057 0.33547 0.33647 Eigenvalues --- 0.33786 0.33873 0.33951 0.34042 0.34053 Eigenvalues --- 0.34071 0.34083 0.34137 0.34188 0.34869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.33791240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23358 -0.05768 -0.17590 Iteration 1 RMS(Cart)= 0.00482709 RMS(Int)= 0.00002031 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90358 0.00008 -0.00114 0.00116 0.00002 2.90360 R2 2.07306 -0.00002 -0.00001 -0.00003 -0.00004 2.07302 R3 2.07245 0.00000 0.00034 -0.00030 0.00004 2.07249 R4 2.07219 0.00001 0.00001 0.00003 0.00004 2.07223 R5 2.92113 0.00005 -0.00173 0.00174 0.00001 2.92114 R6 2.90343 0.00008 -0.00024 0.00048 0.00024 2.90367 R7 2.07976 0.00000 0.00023 -0.00020 0.00003 2.07979 R8 2.89943 0.00009 -0.00062 0.00083 0.00021 2.89964 R9 2.07729 -0.00002 0.00012 -0.00017 -0.00005 2.07723 R10 2.07722 0.00000 -0.00016 0.00012 -0.00004 2.07718 R11 2.07132 -0.00002 0.00010 -0.00014 -0.00003 2.07129 R12 2.07105 -0.00004 0.00019 -0.00029 -0.00010 2.07095 R13 2.07088 0.00001 0.00029 -0.00020 0.00009 2.07097 R14 2.07230 -0.00002 0.00006 -0.00009 -0.00004 2.07226 R15 2.07247 -0.00000 0.00023 -0.00023 -0.00000 2.07247 R16 2.07299 0.00000 0.00002 0.00003 0.00005 2.07303 A1 1.94349 -0.00000 0.00006 -0.00004 0.00002 1.94351 A2 1.94835 0.00002 -0.00001 0.00022 0.00021 1.94857 A3 1.93526 0.00007 -0.00070 0.00090 0.00020 1.93546 A4 1.88005 -0.00000 -0.00004 0.00006 0.00002 1.88006 A5 1.88045 -0.00003 0.00027 -0.00045 -0.00018 1.88027 A6 1.87306 -0.00005 0.00045 -0.00076 -0.00031 1.87275 A7 1.96309 0.00006 -0.00193 0.00248 0.00054 1.96363 A8 1.93890 -0.00006 -0.00019 0.00005 -0.00016 1.93874 A9 1.87047 -0.00001 0.00125 -0.00157 -0.00032 1.87015 A10 1.96343 0.00002 -0.00162 0.00158 -0.00006 1.96338 A11 1.85058 -0.00001 0.00170 -0.00139 0.00032 1.85090 A12 1.87016 -0.00000 0.00126 -0.00163 -0.00037 1.86979 A13 2.02653 -0.00006 -0.00284 0.00218 -0.00066 2.02587 A14 1.89089 -0.00000 0.00070 -0.00066 0.00004 1.89093 A15 1.89067 0.00004 -0.00022 0.00050 0.00028 1.89094 A16 1.89856 0.00004 0.00036 -0.00028 0.00007 1.89863 A17 1.89936 0.00000 0.00126 -0.00100 0.00025 1.89962 A18 1.84995 -0.00002 0.00110 -0.00101 0.00008 1.85003 A19 1.92761 0.00006 0.00024 0.00015 0.00040 1.92801 A20 1.95384 -0.00005 -0.00017 -0.00002 -0.00019 1.95366 A21 1.95294 0.00002 -0.00094 0.00078 -0.00016 1.95279 A22 1.87295 -0.00001 0.00051 -0.00047 0.00004 1.87299 A23 1.87337 -0.00004 0.00065 -0.00077 -0.00012 1.87325 A24 1.87928 0.00001 -0.00021 0.00024 0.00003 1.87931 A25 1.93575 -0.00001 0.00039 -0.00037 0.00002 1.93577 A26 1.94902 -0.00003 -0.00035 0.00019 -0.00017 1.94885 A27 1.94305 0.00004 -0.00041 0.00051 0.00009 1.94315 A28 1.87244 0.00002 0.00022 -0.00022 0.00000 1.87244 A29 1.88044 -0.00002 0.00028 -0.00038 -0.00011 1.88034 A30 1.87991 0.00001 -0.00009 0.00025 0.00016 1.88007 D1 -0.93508 -0.00000 -0.00154 0.00066 -0.00088 -0.93595 D2 3.12957 -0.00003 0.00238 -0.00348 -0.00110 3.12847 D3 1.09202 0.00001 0.00025 -0.00063 -0.00038 1.09163 D4 1.16694 0.00001 -0.00155 0.00086 -0.00069 1.16625 D5 -1.05160 -0.00002 0.00237 -0.00329 -0.00091 -1.05251 D6 -3.08915 0.00002 0.00024 -0.00044 -0.00020 -3.08935 D7 -3.02871 -0.00000 -0.00145 0.00065 -0.00080 -3.02952 D8 1.03593 -0.00003 0.00247 -0.00349 -0.00102 1.03491 D9 -1.00162 0.00001 0.00034 -0.00064 -0.00031 -1.00193 D10 -1.09667 0.00000 -0.00292 -0.00024 -0.00317 -1.09984 D11 1.04478 0.00001 -0.00391 0.00040 -0.00352 1.04127 D12 3.04418 0.00000 -0.00238 -0.00086 -0.00326 3.04093 D13 1.10872 -0.00001 -0.00616 0.00315 -0.00299 1.10573 D14 -3.03301 -0.00001 -0.00715 0.00380 -0.00334 -3.03635 D15 -1.03361 -0.00001 -0.00562 0.00253 -0.00308 -1.03669 D16 -3.13566 -0.00001 -0.00445 0.00118 -0.00327 -3.13893 D17 -0.99421 -0.00000 -0.00544 0.00183 -0.00362 -0.99783 D18 1.00519 -0.00001 -0.00391 0.00056 -0.00336 1.00183 D19 -1.02893 0.00002 -0.00721 0.00215 -0.00506 -1.03398 D20 1.05859 0.00001 -0.00690 0.00175 -0.00515 1.05345 D21 -3.12260 0.00003 -0.00755 0.00255 -0.00500 -3.12760 D22 3.03591 -0.00003 -0.00312 -0.00248 -0.00560 3.03031 D23 -1.15976 -0.00004 -0.00281 -0.00288 -0.00570 -1.16545 D24 0.94224 -0.00002 -0.00346 -0.00208 -0.00554 0.93669 D25 1.00882 -0.00003 -0.00508 -0.00066 -0.00574 1.00308 D26 3.09634 -0.00004 -0.00477 -0.00106 -0.00583 3.09051 D27 -1.08485 -0.00002 -0.00542 -0.00026 -0.00568 -1.09053 D28 -3.12976 -0.00003 -0.00733 -0.00228 -0.00961 -3.13937 D29 -1.04388 -0.00003 -0.00664 -0.00279 -0.00942 -1.05330 D30 1.06761 -0.00003 -0.00770 -0.00193 -0.00962 1.05799 D31 1.01600 -0.00002 -0.00650 -0.00274 -0.00924 1.00676 D32 3.10188 -0.00002 -0.00581 -0.00325 -0.00905 3.09283 D33 -1.06981 -0.00002 -0.00687 -0.00239 -0.00926 -1.07907 D34 -0.99199 -0.00002 -0.00865 -0.00086 -0.00952 -1.00151 D35 1.09388 -0.00002 -0.00795 -0.00137 -0.00933 1.08456 D36 -3.07781 -0.00002 -0.00902 -0.00051 -0.00953 -3.08734 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.023486 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy=-1.641314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025951 0.020131 -0.024658 2 6 0 0.004924 -0.019729 1.511031 3 6 0 1.444345 -0.008452 2.074447 4 6 0 2.322316 -1.211674 1.705827 5 6 0 -0.828269 -1.192738 2.050326 6 1 0 3.317937 -1.110944 2.153019 7 1 0 1.896644 -2.154895 2.066575 8 1 0 2.458748 -1.301091 0.622126 9 1 0 1.942028 0.910486 1.733628 10 1 0 1.386601 0.066581 3.169557 11 1 0 0.556795 0.863991 -0.414152 12 1 0 0.383994 -0.898517 -0.461484 13 1 0 -1.053557 0.125813 -0.392542 14 1 0 -0.469334 0.906531 1.869349 15 1 0 -1.872526 -1.113191 1.725186 16 1 0 -0.448254 -2.157342 1.692716 17 1 0 -0.820652 -1.216714 3.147040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536517 0.000000 3 C 2.562972 1.545800 0.000000 4 C 3.166430 2.613233 1.534424 0.000000 5 C 2.533835 1.536554 2.562790 3.169421 0.000000 6 H 4.147673 3.546682 2.175317 1.096078 4.148284 7 H 3.577760 2.906229 2.193594 1.095902 2.889838 8 H 2.887505 2.907455 2.192981 1.095910 3.585524 9 H 2.785182 2.160375 1.099224 2.156144 3.492620 10 H 3.492917 2.160368 1.099196 2.156851 2.782843 11 H 1.096995 2.189031 2.782450 3.452501 3.496025 12 H 1.096716 2.192437 2.889205 2.924449 2.804521 13 H 1.096578 2.182924 3.513343 4.193870 2.785128 14 H 2.137652 1.100577 2.131063 3.508112 2.137409 15 H 2.784998 2.183195 3.513413 4.196043 1.096593 16 H 2.805192 2.192663 2.888837 2.927545 1.096703 17 H 3.495855 2.188806 2.782188 3.457654 1.097003 6 7 8 9 10 6 H 0.000000 7 H 1.765610 0.000000 8 H 1.765785 1.769570 0.000000 9 H 2.480966 3.083744 2.528539 0.000000 10 H 2.479914 2.532127 3.083737 1.755724 0.000000 11 H 4.256129 4.130723 3.062495 2.556167 3.763963 12 H 3.935578 3.202762 2.375054 3.243220 3.888586 13 H 5.207630 4.466831 3.924525 3.756307 4.318152 14 H 4.300476 3.874156 3.873348 2.415182 2.416724 15 H 5.208066 3.925346 4.473476 4.318120 3.754994 16 H 3.935864 2.374516 3.214031 3.889305 3.239381 17 H 4.257603 3.071040 4.139659 3.762329 2.553296 11 12 13 14 15 11 H 0.000000 12 H 1.771591 0.000000 13 H 1.771612 1.766510 0.000000 14 H 2.503823 3.069064 2.463126 0.000000 15 H 3.793102 3.149523 2.586622 2.463536 0.000000 16 H 3.818045 2.630182 3.150792 3.069033 1.766311 17 H 4.348423 3.817574 3.792792 2.502817 1.771673 16 17 16 H 0.000000 17 H 1.771587 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 -1.075588 1.268602 -0.257227 2 6 0 -0.606224 -0.000040 0.471558 3 6 0 0.917548 -0.003613 0.731562 4 6 0 1.814191 -0.000145 -0.513619 5 6 0 -1.080712 -1.265227 -0.259990 6 1 0 2.871462 -0.005337 -0.224588 7 1 0 1.643857 -0.880813 -1.143231 8 1 0 1.649506 0.888719 -1.133148 9 1 0 1.165242 0.871770 1.348527 10 1 0 1.162138 -0.883942 1.342651 11 1 0 -0.750475 2.174786 0.268635 12 1 0 -0.682059 1.316720 -1.279776 13 1 0 -2.169557 1.297359 -0.327131 14 1 0 -1.084058 -0.000383 1.462994 15 1 0 -2.174743 -1.289256 -0.330946 16 1 0 -0.686764 -1.313456 -1.282358 17 1 0 -0.759837 -2.173626 0.264667 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0146895 3.6839448 2.9861985 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 193.1800606170 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= 4.74D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001071 -0.000128 -0.001128 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) = -197.769686692 A.U. after 7 cycles NFock= 7 Conv=0.72D-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 -0.000018079 0.000001677 -0.000029593 2 6 0.000042741 0.000009448 0.000060395 3 6 -0.000004342 0.000032942 -0.000049292 4 6 0.000022421 -0.000030667 -0.000001565 5 6 -0.000032560 -0.000034559 0.000015529 6 1 0.000001993 -0.000003421 -0.000023430 7 1 -0.000016005 0.000018419 0.000018910 8 1 0.000022654 -0.000011907 0.000023889 9 1 -0.000016762 0.000013298 0.000025507 10 1 0.000009305 -0.000010889 0.000001666 11 1 -0.000010258 0.000003711 0.000000525 12 1 -0.000015023 0.000009259 -0.000007085 13 1 0.000006628 -0.000009500 -0.000013630 14 1 0.000007240 0.000008110 -0.000009996 15 1 0.000009360 0.000014882 0.000003737 16 1 0.000016201 -0.000000517 -0.000003021 17 1 -0.000025515 -0.000010285 -0.000012548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060395 RMS 0.000020211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050237 RMS 0.000018068 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 3 4 5 DE= -1.68D-06 DEPred=-1.64D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0265D-01 Trust test= 1.02D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00155 0.00294 0.00302 0.00335 0.03249 Eigenvalues --- 0.03605 0.04756 0.04788 0.05057 0.05342 Eigenvalues --- 0.05368 0.05399 0.05456 0.05482 0.05513 Eigenvalues --- 0.09063 0.12599 0.15545 0.15900 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16019 0.16117 Eigenvalues --- 0.16462 0.16830 0.17698 0.22745 0.28760 Eigenvalues --- 0.28871 0.29156 0.31735 0.33545 0.33646 Eigenvalues --- 0.33782 0.33879 0.33968 0.34041 0.34054 Eigenvalues --- 0.34073 0.34090 0.34145 0.34191 0.34723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.41129236D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93424 0.13239 0.00022 -0.06684 Iteration 1 RMS(Cart)= 0.00193850 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90360 0.00005 -0.00041 0.00053 0.00012 2.90371 R2 2.07302 -0.00000 -0.00000 -0.00001 -0.00001 2.07301 R3 2.07249 -0.00001 0.00012 -0.00014 -0.00002 2.07248 R4 2.07223 -0.00000 -0.00000 -0.00000 -0.00000 2.07223 R5 2.92114 0.00002 -0.00065 0.00066 0.00001 2.92115 R6 2.90367 0.00004 -0.00011 0.00024 0.00013 2.90380 R7 2.07979 0.00000 0.00008 -0.00007 0.00001 2.07980 R8 2.89964 0.00004 -0.00024 0.00035 0.00011 2.89975 R9 2.07723 -0.00000 0.00004 -0.00006 -0.00002 2.07721 R10 2.07718 0.00000 -0.00005 0.00005 -0.00001 2.07717 R11 2.07129 -0.00001 0.00004 -0.00006 -0.00002 2.07127 R12 2.07095 -0.00000 0.00008 -0.00009 -0.00002 2.07094 R13 2.07097 -0.00002 0.00010 -0.00013 -0.00003 2.07094 R14 2.07226 -0.00001 0.00002 -0.00005 -0.00002 2.07224 R15 2.07247 0.00001 0.00009 -0.00007 0.00002 2.07249 R16 2.07303 -0.00001 0.00000 -0.00002 -0.00002 2.07301 A1 1.94351 -0.00000 0.00001 -0.00002 -0.00000 1.94351 A2 1.94857 0.00001 -0.00000 0.00013 0.00012 1.94869 A3 1.93546 0.00002 -0.00028 0.00033 0.00005 1.93551 A4 1.88006 -0.00000 -0.00001 0.00005 0.00004 1.88010 A5 1.88027 -0.00001 0.00011 -0.00018 -0.00007 1.88020 A6 1.87275 -0.00002 0.00019 -0.00034 -0.00015 1.87260 A7 1.96363 0.00002 -0.00075 0.00095 0.00019 1.96382 A8 1.93874 -0.00004 -0.00007 -0.00007 -0.00015 1.93858 A9 1.87015 -0.00001 0.00050 -0.00072 -0.00022 1.86993 A10 1.96338 0.00002 -0.00058 0.00074 0.00015 1.96353 A11 1.85090 -0.00001 0.00057 -0.00060 -0.00003 1.85087 A12 1.86979 0.00001 0.00052 -0.00048 0.00004 1.86983 A13 2.02587 0.00003 -0.00097 0.00100 0.00004 2.02590 A14 1.89093 -0.00002 0.00022 -0.00016 0.00005 1.89098 A15 1.89094 0.00000 -0.00011 0.00002 -0.00009 1.89086 A16 1.89863 0.00002 0.00014 0.00021 0.00035 1.89898 A17 1.89962 -0.00003 0.00045 -0.00072 -0.00028 1.89934 A18 1.85003 -0.00000 0.00040 -0.00048 -0.00008 1.84995 A19 1.92801 0.00002 0.00004 0.00006 0.00010 1.92811 A20 1.95366 -0.00005 -0.00004 -0.00021 -0.00026 1.95340 A21 1.95279 0.00004 -0.00031 0.00051 0.00020 1.95299 A22 1.87299 0.00001 0.00018 -0.00015 0.00003 1.87302 A23 1.87325 -0.00003 0.00024 -0.00039 -0.00014 1.87311 A24 1.87931 0.00001 -0.00008 0.00015 0.00007 1.87938 A25 1.93577 -0.00002 0.00011 -0.00026 -0.00014 1.93563 A26 1.94885 -0.00002 -0.00009 0.00001 -0.00008 1.94877 A27 1.94315 0.00004 -0.00016 0.00036 0.00019 1.94334 A28 1.87244 0.00002 0.00008 -0.00001 0.00007 1.87251 A29 1.88034 -0.00001 0.00011 -0.00020 -0.00009 1.88024 A30 1.88007 -0.00000 -0.00004 0.00009 0.00004 1.88011 D1 -0.93595 0.00000 -0.00080 0.00032 -0.00048 -0.93643 D2 3.12847 -0.00001 0.00066 -0.00136 -0.00070 3.12777 D3 1.09163 -0.00000 -0.00021 -0.00033 -0.00054 1.09109 D4 1.16625 0.00001 -0.00081 0.00046 -0.00035 1.16590 D5 -1.05251 -0.00001 0.00065 -0.00122 -0.00058 -1.05309 D6 -3.08935 0.00000 -0.00022 -0.00019 -0.00041 -3.08976 D7 -3.02952 0.00001 -0.00076 0.00034 -0.00042 -3.02994 D8 1.03491 -0.00001 0.00070 -0.00134 -0.00065 1.03426 D9 -1.00193 -0.00000 -0.00018 -0.00031 -0.00049 -1.00242 D10 -1.09984 -0.00002 -0.00057 -0.00223 -0.00280 -1.10264 D11 1.04127 0.00001 -0.00091 -0.00136 -0.00228 1.03899 D12 3.04093 0.00000 -0.00039 -0.00200 -0.00239 3.03854 D13 1.10573 -0.00003 -0.00179 -0.00094 -0.00273 1.10300 D14 -3.03635 -0.00000 -0.00213 -0.00008 -0.00221 -3.03856 D15 -1.03669 -0.00001 -0.00161 -0.00071 -0.00232 -1.03901 D16 -3.13893 -0.00002 -0.00113 -0.00149 -0.00262 -3.14155 D17 -0.99783 0.00002 -0.00146 -0.00063 -0.00210 -0.99992 D18 1.00183 0.00000 -0.00094 -0.00127 -0.00221 0.99962 D19 -1.03398 0.00002 -0.00188 0.00203 0.00015 -1.03383 D20 1.05345 0.00001 -0.00176 0.00185 0.00009 1.05354 D21 -3.12760 0.00002 -0.00199 0.00222 0.00023 -3.12737 D22 3.03031 -0.00000 -0.00033 0.00022 -0.00011 3.03020 D23 -1.16545 -0.00001 -0.00021 0.00005 -0.00016 -1.16561 D24 0.93669 0.00000 -0.00044 0.00041 -0.00002 0.93667 D25 1.00308 -0.00001 -0.00102 0.00084 -0.00018 1.00290 D26 3.09051 -0.00001 -0.00090 0.00067 -0.00023 3.09028 D27 -1.09053 -0.00000 -0.00113 0.00103 -0.00010 -1.09063 D28 -3.13937 0.00000 -0.00178 0.00009 -0.00168 -3.14106 D29 -1.05330 -0.00000 -0.00156 -0.00020 -0.00175 -1.05505 D30 1.05799 0.00000 -0.00191 0.00021 -0.00170 1.05629 D31 1.00676 -0.00001 -0.00148 -0.00058 -0.00206 1.00470 D32 3.09283 -0.00001 -0.00125 -0.00087 -0.00212 3.09071 D33 -1.07907 -0.00001 -0.00161 -0.00046 -0.00207 -1.08114 D34 -1.00151 0.00000 -0.00225 0.00026 -0.00199 -1.00351 D35 1.08456 -0.00001 -0.00203 -0.00003 -0.00206 1.08250 D36 -3.08734 -0.00000 -0.00238 0.00037 -0.00201 -3.08935 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009261 0.001800 NO RMS Displacement 0.001939 0.001200 NO Predicted change in Energy=-2.076754D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026545 0.021361 -0.024802 2 6 0 0.005124 -0.019668 1.510903 3 6 0 1.444719 -0.008118 2.073883 4 6 0 2.322025 -1.212501 1.707235 5 6 0 -0.827572 -1.193431 2.049526 6 1 0 3.318386 -1.110709 2.152507 7 1 0 1.896660 -2.154508 2.071476 8 1 0 2.456830 -1.305161 0.623619 9 1 0 1.942654 0.910169 1.731711 10 1 0 1.387229 0.068528 3.168892 11 1 0 0.555187 0.866088 -0.413918 12 1 0 0.383933 -0.896546 -0.462665 13 1 0 -1.054409 0.126385 -0.392151 14 1 0 -0.469392 0.906185 1.869944 15 1 0 -1.871907 -1.113820 1.724697 16 1 0 -0.447331 -2.157590 1.690926 17 1 0 -0.819804 -1.218418 3.146206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536580 0.000000 3 C 2.563194 1.545805 0.000000 4 C 3.168304 2.613317 1.534482 0.000000 5 C 2.533811 1.536625 2.562980 3.168199 0.000000 6 H 4.148592 3.546791 2.175434 1.096067 4.148061 7 H 3.581550 2.906835 2.193455 1.095893 2.888874 8 H 2.889162 2.906996 2.193161 1.095894 3.582317 9 H 2.784432 2.160411 1.099215 2.156444 3.492892 10 H 3.492945 2.160306 1.099193 2.156692 2.784038 11 H 1.096990 2.189079 2.782922 3.455653 3.496026 12 H 1.096708 2.192575 2.889402 2.926516 2.804816 13 H 1.096577 2.183016 3.513553 4.195277 2.784808 14 H 2.137543 1.100582 2.131048 3.508178 2.137505 15 H 2.784734 2.183145 3.513476 4.195129 1.096580 16 H 2.805104 2.192677 2.889072 2.926225 1.096713 17 H 3.495941 2.189000 2.782583 3.455685 1.096992 6 7 8 9 10 6 H 0.000000 7 H 1.765612 0.000000 8 H 1.765670 1.769596 0.000000 9 H 2.480656 3.083797 2.529809 0.000000 10 H 2.480525 2.530955 3.083746 1.755661 0.000000 11 H 4.257879 4.135303 3.067091 2.555530 3.763632 12 H 3.936497 3.208222 2.375686 3.241777 3.889239 13 H 5.208361 4.469982 3.925546 3.755995 4.318098 14 H 4.300577 3.873843 3.873778 2.416008 2.415777 15 H 5.207895 3.924970 4.470677 4.318270 3.755745 16 H 3.935688 2.374684 3.209351 3.889067 3.241234 17 H 4.257188 3.067651 4.136097 3.763357 2.554944 11 12 13 14 15 11 H 0.000000 12 H 1.771604 0.000000 13 H 1.771562 1.766405 0.000000 14 H 2.503476 3.069050 2.463210 0.000000 15 H 3.792689 3.149695 2.586012 2.463445 0.000000 16 H 3.818119 2.630435 3.150285 3.069079 1.766356 17 H 4.348591 3.817923 3.792559 2.503112 1.771595 16 17 16 H 0.000000 17 H 1.771615 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 -1.078450 1.266863 -0.258540 2 6 0 -0.606105 0.000007 0.471557 3 6 0 0.917678 -0.000083 0.731553 4 6 0 1.814386 0.000151 -0.513657 5 6 0 -1.078175 -1.266948 -0.258642 6 1 0 2.871677 -0.000484 -0.224692 7 1 0 1.646577 -0.884132 -1.138850 8 1 0 1.647191 0.885464 -1.137557 9 1 0 1.163915 0.877713 1.345650 10 1 0 1.163686 -0.877948 1.345604 11 1 0 -0.755769 2.174326 0.266603 12 1 0 -0.684910 1.315100 -1.281070 13 1 0 -2.172466 1.292889 -0.328771 14 1 0 -1.083903 -0.000144 1.463015 15 1 0 -2.172162 -1.293123 -0.329318 16 1 0 -0.684296 -1.315335 -1.281040 17 1 0 -0.755550 -2.174265 0.266791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0147375 3.6832906 2.9857919 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 193.1731565094 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= 4.74D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000865 -0.000012 -0.000763 Ang= 0.13 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) = -197.769686890 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 0.000001688 -0.000004486 -0.000016990 2 6 0.000000812 0.000003881 0.000036846 3 6 -0.000005292 -0.000005898 -0.000031082 4 6 0.000005900 -0.000000249 -0.000005360 5 6 -0.000011269 -0.000008993 -0.000000501 6 1 0.000001425 0.000003319 -0.000005443 7 1 -0.000007948 0.000011624 0.000007284 8 1 0.000008644 -0.000007112 0.000004153 9 1 -0.000010164 0.000004808 0.000008038 10 1 0.000006790 -0.000006508 0.000007252 11 1 -0.000002358 0.000001086 0.000002866 12 1 0.000002544 0.000000559 -0.000001903 13 1 0.000000038 -0.000005250 -0.000000142 14 1 0.000008171 0.000003609 -0.000001769 15 1 0.000002979 0.000008416 -0.000001042 16 1 0.000006568 0.000006389 0.000001678 17 1 -0.000008527 -0.000005196 -0.000003886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036846 RMS 0.000009045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024449 RMS 0.000007593 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 3 4 5 6 DE= -1.98D-07 DEPred=-2.08D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 9.49D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00162 0.00292 0.00314 0.00341 0.03373 Eigenvalues --- 0.03633 0.04710 0.04769 0.05081 0.05342 Eigenvalues --- 0.05371 0.05395 0.05457 0.05487 0.05513 Eigenvalues --- 0.09081 0.12173 0.14568 0.15910 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16014 0.16169 Eigenvalues --- 0.16537 0.17288 0.17748 0.22537 0.28715 Eigenvalues --- 0.28881 0.29226 0.32027 0.33548 0.33646 Eigenvalues --- 0.33789 0.33922 0.33972 0.34047 0.34054 Eigenvalues --- 0.34070 0.34118 0.34166 0.34197 0.34738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.55355501D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08264 0.03409 -0.15677 0.04357 -0.00353 Iteration 1 RMS(Cart)= 0.00039273 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90371 0.00002 0.00004 0.00002 0.00006 2.90378 R2 2.07301 -0.00000 -0.00001 0.00000 -0.00000 2.07301 R3 2.07248 0.00000 0.00000 -0.00000 0.00000 2.07248 R4 2.07223 -0.00000 -0.00000 0.00000 -0.00000 2.07223 R5 2.92115 -0.00001 -0.00002 -0.00001 -0.00003 2.92112 R6 2.90380 0.00000 0.00003 -0.00000 0.00002 2.90382 R7 2.07980 -0.00000 0.00000 -0.00000 -0.00000 2.07980 R8 2.89975 -0.00000 0.00004 -0.00004 -0.00000 2.89975 R9 2.07721 -0.00000 -0.00002 0.00001 -0.00001 2.07720 R10 2.07717 0.00001 0.00001 0.00001 0.00002 2.07719 R11 2.07127 -0.00000 -0.00001 0.00001 -0.00000 2.07126 R12 2.07094 -0.00000 -0.00001 0.00000 -0.00001 2.07093 R13 2.07094 -0.00000 0.00001 -0.00002 -0.00001 2.07093 R14 2.07224 -0.00000 -0.00001 0.00000 -0.00001 2.07223 R15 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07248 R16 2.07301 -0.00000 0.00000 -0.00002 -0.00001 2.07300 A1 1.94351 -0.00000 -0.00002 -0.00001 -0.00002 1.94348 A2 1.94869 0.00000 0.00006 -0.00003 0.00003 1.94872 A3 1.93551 0.00000 0.00001 -0.00002 -0.00001 1.93550 A4 1.88010 0.00000 0.00001 -0.00000 0.00001 1.88011 A5 1.88020 0.00000 -0.00002 0.00004 0.00001 1.88021 A6 1.87260 -0.00000 -0.00005 0.00003 -0.00002 1.87258 A7 1.96382 -0.00001 0.00008 -0.00017 -0.00009 1.96373 A8 1.93858 -0.00001 -0.00006 -0.00004 -0.00010 1.93849 A9 1.86993 0.00001 -0.00003 -0.00000 -0.00003 1.86991 A10 1.96353 0.00002 0.00003 0.00014 0.00017 1.96370 A11 1.85087 -0.00000 -0.00005 0.00003 -0.00002 1.85085 A12 1.86983 -0.00000 0.00002 0.00004 0.00006 1.86989 A13 2.02590 0.00002 0.00001 0.00009 0.00010 2.02600 A14 1.89098 -0.00001 -0.00007 0.00003 -0.00005 1.89093 A15 1.89086 0.00000 0.00001 -0.00000 0.00001 1.89087 A16 1.89898 0.00001 0.00005 0.00009 0.00014 1.89912 A17 1.89934 -0.00001 -0.00000 -0.00017 -0.00017 1.89917 A18 1.84995 0.00000 -0.00000 -0.00005 -0.00005 1.84990 A19 1.92811 0.00000 0.00000 -0.00000 -0.00000 1.92811 A20 1.95340 -0.00002 -0.00003 -0.00017 -0.00020 1.95320 A21 1.95299 0.00002 0.00005 0.00012 0.00017 1.95316 A22 1.87302 0.00001 -0.00001 0.00004 0.00003 1.87305 A23 1.87311 -0.00001 -0.00003 -0.00002 -0.00006 1.87305 A24 1.87938 0.00000 0.00001 0.00003 0.00005 1.87943 A25 1.93563 -0.00001 -0.00007 -0.00004 -0.00011 1.93552 A26 1.94877 -0.00001 0.00004 -0.00011 -0.00007 1.94870 A27 1.94334 0.00002 0.00002 0.00012 0.00014 1.94348 A28 1.87251 0.00001 0.00000 0.00007 0.00007 1.87258 A29 1.88024 -0.00000 -0.00002 -0.00001 -0.00003 1.88022 A30 1.88011 -0.00000 0.00002 -0.00002 0.00001 1.88012 D1 -0.93643 0.00000 -0.00073 0.00008 -0.00065 -0.93708 D2 3.12777 -0.00001 -0.00078 0.00005 -0.00073 3.12703 D3 1.09109 -0.00000 -0.00076 0.00002 -0.00074 1.09035 D4 1.16590 0.00000 -0.00068 0.00004 -0.00064 1.16526 D5 -1.05309 -0.00001 -0.00074 0.00002 -0.00072 -1.05381 D6 -3.08976 -0.00000 -0.00071 -0.00001 -0.00072 -3.09049 D7 -3.02994 0.00000 -0.00069 0.00005 -0.00065 -3.03058 D8 1.03426 -0.00001 -0.00075 0.00002 -0.00073 1.03353 D9 -1.00242 -0.00000 -0.00072 -0.00001 -0.00073 -1.00315 D10 -1.10264 -0.00000 0.00000 -0.00009 -0.00008 -1.10273 D11 1.03899 0.00001 0.00002 0.00012 0.00014 1.03913 D12 3.03854 0.00000 -0.00002 0.00007 0.00006 3.03860 D13 1.10300 -0.00001 0.00001 -0.00016 -0.00015 1.10285 D14 -3.03856 -0.00000 0.00003 0.00005 0.00007 -3.03848 D15 -1.03901 -0.00000 -0.00001 0.00000 -0.00001 -1.03901 D16 -3.14155 -0.00000 0.00002 -0.00001 0.00001 -3.14155 D17 -0.99992 0.00001 0.00004 0.00019 0.00023 -0.99970 D18 0.99962 0.00000 0.00000 0.00015 0.00015 0.99977 D19 -1.03383 -0.00000 0.00034 -0.00001 0.00033 -1.03351 D20 1.05354 -0.00000 0.00033 -0.00003 0.00029 1.05383 D21 -3.12737 -0.00000 0.00040 -0.00005 0.00035 -3.12702 D22 3.03020 0.00001 0.00026 0.00013 0.00039 3.03059 D23 -1.16561 0.00000 0.00024 0.00011 0.00036 -1.16526 D24 0.93667 0.00001 0.00031 0.00009 0.00041 0.93708 D25 1.00290 -0.00000 0.00029 -0.00001 0.00028 1.00318 D26 3.09028 -0.00000 0.00027 -0.00003 0.00025 3.09052 D27 -1.09063 0.00000 0.00034 -0.00004 0.00030 -1.09033 D28 -3.14106 -0.00000 -0.00065 0.00009 -0.00056 3.14157 D29 -1.05505 -0.00001 -0.00068 0.00003 -0.00065 -1.05570 D30 1.05629 -0.00000 -0.00065 0.00004 -0.00060 1.05568 D31 1.00470 -0.00000 -0.00060 -0.00008 -0.00068 1.00402 D32 3.09071 -0.00000 -0.00063 -0.00014 -0.00077 3.08994 D33 -1.08114 -0.00000 -0.00060 -0.00013 -0.00072 -1.08186 D34 -1.00351 0.00000 -0.00063 0.00002 -0.00061 -1.00411 D35 1.08250 -0.00000 -0.00065 -0.00004 -0.00069 1.08180 D36 -3.08935 0.00000 -0.00062 -0.00003 -0.00065 -3.09000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-3.208202D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 -DE/DX = 0.0 ! ! R2 R(1,11) 1.097 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5458 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5345 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0967 -DE/DX = 0.0 ! ! R16 R(5,17) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.3548 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.6517 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.8965 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7219 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.7276 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5187 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.0727 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.1392 -DE/DX = 0.0 ! ! A10 A(3,2,5) 112.5019 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.0472 -DE/DX = 0.0 ! ! A12 A(5,2,14) 107.1333 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0758 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.3451 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3382 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.8036 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.824 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.9943 -DE/DX = 0.0 ! ! A19 A(3,4,6) 110.4726 -DE/DX = 0.0 ! ! A20 A(3,4,7) 111.9216 -DE/DX = 0.0 ! ! A21 A(3,4,8) 111.8978 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.316 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.3211 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6807 -DE/DX = 0.0 ! ! A25 A(2,5,15) 110.9034 -DE/DX = 0.0 ! ! A26 A(2,5,16) 111.6564 -DE/DX = 0.0 ! ! A27 A(2,5,17) 111.3452 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.287 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.7301 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.7223 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -53.6534 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 179.2078 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 62.5149 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 66.8013 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -60.3374 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -177.0304 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -173.6026 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 59.2587 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -57.4343 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -63.1767 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 59.5298 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 63.1971 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) -174.0964 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) -59.5308 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) -179.9978 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) -57.2913 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) 57.2743 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -59.2344 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 60.3632 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -179.1849 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 173.6177 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -66.7847 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 53.6671 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 57.4622 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 177.0597 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -62.4884 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 180.0308 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -60.45 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 60.5207 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 57.5653 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 177.0845 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -61.9447 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.4967 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.0225 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -177.0067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026545 0.021361 -0.024802 2 6 0 0.005124 -0.019668 1.510903 3 6 0 1.444719 -0.008118 2.073883 4 6 0 2.322025 -1.212501 1.707235 5 6 0 -0.827572 -1.193431 2.049526 6 1 0 3.318386 -1.110709 2.152507 7 1 0 1.896660 -2.154508 2.071476 8 1 0 2.456830 -1.305161 0.623619 9 1 0 1.942654 0.910169 1.731711 10 1 0 1.387229 0.068528 3.168892 11 1 0 0.555187 0.866088 -0.413918 12 1 0 0.383933 -0.896546 -0.462665 13 1 0 -1.054409 0.126385 -0.392151 14 1 0 -0.469392 0.906185 1.869944 15 1 0 -1.871907 -1.113820 1.724697 16 1 0 -0.447331 -2.157590 1.690926 17 1 0 -0.819804 -1.218418 3.146206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536580 0.000000 3 C 2.563194 1.545805 0.000000 4 C 3.168304 2.613317 1.534482 0.000000 5 C 2.533811 1.536625 2.562980 3.168199 0.000000 6 H 4.148592 3.546791 2.175434 1.096067 4.148061 7 H 3.581550 2.906835 2.193455 1.095893 2.888874 8 H 2.889162 2.906996 2.193161 1.095894 3.582317 9 H 2.784432 2.160411 1.099215 2.156444 3.492892 10 H 3.492945 2.160306 1.099193 2.156692 2.784038 11 H 1.096990 2.189079 2.782922 3.455653 3.496026 12 H 1.096708 2.192575 2.889402 2.926516 2.804816 13 H 1.096577 2.183016 3.513553 4.195277 2.784808 14 H 2.137543 1.100582 2.131048 3.508178 2.137505 15 H 2.784734 2.183145 3.513476 4.195129 1.096580 16 H 2.805104 2.192677 2.889072 2.926225 1.096713 17 H 3.495941 2.189000 2.782583 3.455685 1.096992 6 7 8 9 10 6 H 0.000000 7 H 1.765612 0.000000 8 H 1.765670 1.769596 0.000000 9 H 2.480656 3.083797 2.529809 0.000000 10 H 2.480525 2.530955 3.083746 1.755661 0.000000 11 H 4.257879 4.135303 3.067091 2.555530 3.763632 12 H 3.936497 3.208222 2.375686 3.241777 3.889239 13 H 5.208361 4.469982 3.925546 3.755995 4.318098 14 H 4.300577 3.873843 3.873778 2.416008 2.415777 15 H 5.207895 3.924970 4.470677 4.318270 3.755745 16 H 3.935688 2.374684 3.209351 3.889067 3.241234 17 H 4.257188 3.067651 4.136097 3.763357 2.554944 11 12 13 14 15 11 H 0.000000 12 H 1.771604 0.000000 13 H 1.771562 1.766405 0.000000 14 H 2.503476 3.069050 2.463210 0.000000 15 H 3.792689 3.149695 2.586012 2.463445 0.000000 16 H 3.818119 2.630435 3.150285 3.069079 1.766356 17 H 4.348591 3.817923 3.792559 2.503112 1.771595 16 17 16 H 0.000000 17 H 1.771615 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 -1.078450 1.266863 -0.258540 2 6 0 -0.606105 0.000007 0.471557 3 6 0 0.917678 -0.000083 0.731553 4 6 0 1.814386 0.000151 -0.513657 5 6 0 -1.078175 -1.266948 -0.258642 6 1 0 2.871677 -0.000484 -0.224692 7 1 0 1.646577 -0.884132 -1.138850 8 1 0 1.647191 0.885464 -1.137557 9 1 0 1.163915 0.877713 1.345650 10 1 0 1.163686 -0.877948 1.345604 11 1 0 -0.755769 2.174326 0.266603 12 1 0 -0.684910 1.315100 -1.281070 13 1 0 -2.172466 1.292889 -0.328771 14 1 0 -1.083903 -0.000144 1.463015 15 1 0 -2.172162 -1.293123 -0.329318 16 1 0 -0.684296 -1.315335 -1.281040 17 1 0 -0.755550 -2.174265 0.266791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0147375 3.6832906 2.9857919 ********************************************************************** 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 -- -10.18299 -10.17486 -10.16904 -10.16791 -10.16790 Alpha occ. eigenvalues -- -0.80089 -0.72372 -0.67612 -0.62755 -0.53828 Alpha occ. eigenvalues -- -0.46090 -0.44390 -0.42665 -0.39342 -0.38081 Alpha occ. eigenvalues -- -0.37037 -0.36805 -0.34199 -0.31514 -0.31062 Alpha occ. eigenvalues -- -0.30853 Alpha virt. eigenvalues -- 0.08123 0.12313 0.13206 0.15260 0.15435 Alpha virt. eigenvalues -- 0.15873 0.16894 0.18919 0.19122 0.19389 Alpha virt. eigenvalues -- 0.21060 0.22767 0.23419 0.23915 0.27516 Alpha virt. eigenvalues -- 0.28226 0.49989 0.51396 0.51800 0.53656 Alpha virt. eigenvalues -- 0.53875 0.60025 0.63103 0.63306 0.68426 Alpha virt. eigenvalues -- 0.72565 0.73066 0.76201 0.77311 0.84435 Alpha virt. eigenvalues -- 0.87248 0.87999 0.89218 0.89433 0.90434 Alpha virt. eigenvalues -- 0.92231 0.93978 0.94915 0.97530 0.98944 Alpha virt. eigenvalues -- 0.99936 1.00356 1.02267 1.02384 1.26526 Alpha virt. eigenvalues -- 1.42210 1.43491 1.44058 1.61242 1.67696 Alpha virt. eigenvalues -- 1.67855 1.70045 1.77512 1.78343 1.90148 Alpha virt. eigenvalues -- 1.95493 1.99942 2.02337 2.06886 2.09661 Alpha virt. eigenvalues -- 2.11181 2.13501 2.25565 2.26082 2.30813 Alpha virt. eigenvalues -- 2.33048 2.34771 2.42247 2.50173 2.54274 Alpha virt. eigenvalues -- 2.65847 2.70762 2.72845 4.11902 4.25019 Alpha virt. eigenvalues -- 4.29190 4.43413 4.57573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107706 0.381966 -0.049582 -0.006426 -0.055848 0.000063 2 C 0.381966 4.830102 0.391913 -0.043369 0.381955 0.004389 3 C -0.049582 0.391913 4.988223 0.374365 -0.049602 -0.028000 4 C -0.006426 -0.043369 0.374365 5.071737 -0.006438 0.373509 5 C -0.055848 0.381955 -0.049602 -0.006438 5.107773 0.000063 6 H 0.000063 0.004389 -0.028000 0.373509 0.000063 0.578503 7 H -0.000314 -0.005173 -0.035021 0.378520 0.003619 -0.031618 8 H 0.003621 -0.005170 -0.035029 0.378524 -0.000313 -0.031609 9 H -0.005599 -0.035386 0.371219 -0.040977 0.005757 -0.003229 10 H 0.005756 -0.035390 0.371231 -0.040963 -0.005603 -0.003239 11 H 0.369774 -0.030654 -0.003529 -0.000377 0.005264 -0.000029 12 H 0.373337 -0.033050 -0.006446 0.002994 -0.005655 -0.000079 13 H 0.370647 -0.029338 0.004972 0.000086 -0.003219 0.000000 14 H -0.047629 0.379803 -0.044099 0.005463 -0.047630 -0.000150 15 H -0.003217 -0.029338 0.004972 0.000087 0.370638 0.000000 16 H -0.005651 -0.033043 -0.006449 0.002991 0.373330 -0.000079 17 H 0.005264 -0.030659 -0.003529 -0.000376 0.369774 -0.000029 7 8 9 10 11 12 1 C -0.000314 0.003621 -0.005599 0.005756 0.369774 0.373337 2 C -0.005173 -0.005170 -0.035386 -0.035390 -0.030654 -0.033050 3 C -0.035021 -0.035029 0.371219 0.371231 -0.003529 -0.006446 4 C 0.378520 0.378524 -0.040977 -0.040963 -0.000377 0.002994 5 C 0.003619 -0.000313 0.005757 -0.005603 0.005264 -0.005655 6 H -0.031618 -0.031609 -0.003229 -0.003239 -0.000029 -0.000079 7 H 0.574334 -0.032894 0.005257 -0.004150 0.000055 0.000154 8 H -0.032894 0.574350 -0.004168 0.005257 0.000292 0.002061 9 H 0.005257 -0.004168 0.617430 -0.037465 0.004701 -0.000165 10 H -0.004150 0.005257 -0.037465 0.617397 -0.000021 -0.000042 11 H 0.000055 0.000292 0.004701 -0.000021 0.582595 -0.032067 12 H 0.000154 0.002061 -0.000165 -0.000042 -0.032067 0.578979 13 H -0.000019 -0.000109 -0.000059 -0.000176 -0.030570 -0.032199 14 H 0.000013 0.000012 -0.003840 -0.003841 -0.003102 0.005802 15 H -0.000109 -0.000019 -0.000176 -0.000059 -0.000058 -0.000277 16 H 0.002072 0.000153 -0.000042 -0.000165 -0.000021 0.004862 17 H 0.000291 0.000055 -0.000021 0.004705 -0.000186 -0.000021 13 14 15 16 17 1 C 0.370647 -0.047629 -0.003217 -0.005651 0.005264 2 C -0.029338 0.379803 -0.029338 -0.033043 -0.030659 3 C 0.004972 -0.044099 0.004972 -0.006449 -0.003529 4 C 0.000086 0.005463 0.000087 0.002991 -0.000376 5 C -0.003219 -0.047630 0.370638 0.373330 0.369774 6 H 0.000000 -0.000150 0.000000 -0.000079 -0.000029 7 H -0.000019 0.000013 -0.000109 0.002072 0.000291 8 H -0.000109 0.000012 -0.000019 0.000153 0.000055 9 H -0.000059 -0.003840 -0.000176 -0.000042 -0.000021 10 H -0.000176 -0.003841 -0.000059 -0.000165 0.004705 11 H -0.030570 -0.003102 -0.000058 -0.000021 -0.000186 12 H -0.032199 0.005802 -0.000277 0.004862 -0.000021 13 H 0.582001 -0.004420 0.003787 -0.000277 -0.000059 14 H -0.004420 0.645504 -0.004414 0.005801 -0.003106 15 H 0.003787 -0.004414 0.582013 -0.032205 -0.030564 16 H -0.000277 0.005801 -0.032205 0.578978 -0.032065 17 H -0.000059 -0.003106 -0.030564 -0.032065 0.582596 Mulliken charges: 1 1 C -0.443866 2 C -0.059555 3 C -0.245608 4 C -0.449349 5 C -0.443864 6 H 0.141536 7 H 0.144985 8 H 0.144985 9 H 0.126761 10 H 0.126767 11 H 0.137933 12 H 0.141813 13 H 0.138949 14 H 0.119833 15 H 0.138940 16 H 0.141810 17 H 0.137931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025171 2 C 0.060278 3 C 0.007920 4 C -0.017843 5 C -0.025184 Electronic spatial extent (au): = 533.6386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0111 Y= 0.0001 Z= 0.0854 Tot= 0.0861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8759 YY= -34.9982 ZZ= -34.8308 XY= -0.0002 XZ= -0.0142 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0257 YY= -0.0966 ZZ= 0.0708 XY= -0.0002 XZ= -0.0142 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2202 YYY= 0.0025 ZZZ= -0.1897 XYY= 1.2524 XXY= -0.0008 XXZ= 0.8760 XZZ= -0.0178 YZZ= -0.0015 YYZ= 1.0131 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.7178 YYYY= -227.0373 ZZZZ= -127.3553 XXXY= -0.0052 XXXZ= 2.4707 YYYX= 0.0014 YYYZ= -0.0020 ZZZX= -0.7007 ZZZY= 0.0011 XXYY= -104.0233 XXZZ= -87.5980 YYZZ= -57.9033 XXYZ= 0.0015 YYXZ= -0.8039 ZZXY= -0.0009 N-N= 1.931731565094D+02 E-N=-8.424963047838D+02 KE= 1.957117591038D+02 B after Tr= -0.014136 0.007904 0.010672 Rot= 0.999996 0.000433 -0.002666 0.001234 Ang= 0.34 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 C,2,B4,1,A3,3,D2,0 H,4,B5,3,A4,5,D3,0 H,4,B6,3,A5,6,D4,0 H,4,B7,3,A6,6,D5,0 H,3,B8,2,A7,4,D6,0 H,3,B9,2,A8,4,D7,0 H,1,B10,2,A9,10,D8,0 H,1,B11,2,A10,11,D9,0 H,1,B12,2,A11,11,D10,0 H,2,B13,1,A12,3,D11,0 H,5,B14,2,A13,14,D12,0 H,5,B15,2,A14,15,D13,0 H,5,B16,2,A15,15,D14,0 Variables: B1=1.53657967 B2=1.54580474 B3=1.53448192 B4=1.53662491 B5=1.09606748 B6=1.09589326 B7=1.09589385 B8=1.09921458 B9=1.0991933 B10=1.09698978 B11=1.09670789 B12=1.09657661 B13=1.10058158 B14=1.09658018 B15=1.09671311 B16=1.09699184 A1=112.51873434 A2=116.07577438 A3=111.07265081 A4=110.47256687 A5=111.92155644 A6=111.89782852 A7=108.34506413 A8=108.33817513 A9=111.3548075 A10=111.65169316 A11=110.89653056 A12=107.13917125 A13=110.90340829 A14=111.65637094 A15=111.34515124 D1=-63.17671035 D2=-127.13871241 D3=-150.00722988 D4=119.51920764 D5=-119.51002952 D6=122.70647819 D7=-122.72791949 D8=-49.10735718 D9=120.45472386 D10=-119.94916682 D11=116.16831527 D12=57.46218294 D13=119.59756046 D14=-119.95055964 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C5H12\BESSELMAN\04-Sep-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H12 neopentane 300à ‚º\\0,1\C,-0.0265448091,0.0213605386,-0.0248019717\C,0.0051242713,-0. 0196683799,1.5109033315\C,1.4447190549,-0.0081182313,2.0738826792\C,2. 3220248436,-1.2125014743,1.7072352664\C,-0.8275717742,-1.193431007,2.0 49526307\H,3.3183857376,-1.1107087782,2.1525072502\H,1.8966603197,-2.1 545076994,2.0714760172\H,2.4568301353,-1.3051607955,0.6236185874\H,1.9 426540946,0.9101693455,1.7317112229\H,1.3872294125,0.0685284585,3.1688 923348\H,0.5551867609,0.8660875775,-0.4139178751\H,0.3839330447,-0.896 5455981,-0.4626654788\H,-1.0544090467,0.1263853337,-0.3921508059\H,-0. 4693924486,0.906184632,1.8699435646\H,-1.8719070992,-1.1138196733,1.72 46973297\H,-0.4473310773,-2.157589898,1.6909258473\H,-0.8198036192,-1. 218418121,3.1462060213\\Version=ES64L-G16RevC.01\State=1-A\HF=-197.769 6869\RMSD=7.749e-09\RMSF=9.045e-06\Dipole=-0.0048559,0.0297243,0.01548 74\Quadrupole=0.010401,0.0259918,-0.0363928,-0.0231895,0.0183111,0.048 2919\PG=C01 [X(C5H12)]\\@ The archive entry for this job was punched. UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 8 minutes 53.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:08:47 2020. 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-13362/514868/Gau-27560.chk" ------------------------ C5H12 neopentane 300º ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0265448091,0.0213605386,-0.0248019717 C,0,0.0051242713,-0.0196683799,1.5109033315 C,0,1.4447190549,-0.0081182313,2.0738826792 C,0,2.3220248436,-1.2125014743,1.7072352664 C,0,-0.8275717742,-1.193431007,2.049526307 H,0,3.3183857376,-1.1107087782,2.1525072502 H,0,1.8966603197,-2.1545076994,2.0714760172 H,0,2.4568301353,-1.3051607955,0.6236185874 H,0,1.9426540946,0.9101693455,1.7317112229 H,0,1.3872294125,0.0685284585,3.1688923348 H,0,0.5551867609,0.8660875775,-0.4139178751 H,0,0.3839330447,-0.8965455981,-0.4626654788 H,0,-1.0544090467,0.1263853337,-0.3921508059 H,0,-0.4693924486,0.906184632,1.8699435646 H,0,-1.8719070992,-1.1138196733,1.7246973297 H,0,-0.4473310773,-2.157589898,1.6909258473 H,0,-0.8198036192,-1.218418121,3.1462060213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5458 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5366 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5345 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0992 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(5,17) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.3548 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.6517 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.8965 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 107.7219 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.7276 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.292 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5187 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 111.0727 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.1392 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 112.5019 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 106.0472 calculate D2E/DX2 analytically ! ! A12 A(5,2,14) 107.1333 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.0758 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.3451 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 108.3382 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.8036 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.824 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 105.9943 calculate D2E/DX2 analytically ! ! A19 A(3,4,6) 110.4726 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 111.9216 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 111.8978 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 107.316 calculate D2E/DX2 analytically ! ! A23 A(6,4,8) 107.3211 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.6807 calculate D2E/DX2 analytically ! ! A25 A(2,5,15) 110.9034 calculate D2E/DX2 analytically ! ! A26 A(2,5,16) 111.6564 calculate D2E/DX2 analytically ! ! A27 A(2,5,17) 111.3452 calculate D2E/DX2 analytically ! ! A28 A(15,5,16) 107.287 calculate D2E/DX2 analytically ! ! A29 A(15,5,17) 107.7301 calculate D2E/DX2 analytically ! ! A30 A(16,5,17) 107.7223 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -53.6534 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,5) 179.2078 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,14) 62.5149 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 66.8013 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -60.3374 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,14) -177.0304 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -173.6026 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,5) 59.2587 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) -57.4343 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -63.1767 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) 59.5298 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 174.0954 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) 63.1971 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,9) -174.0964 calculate D2E/DX2 analytically ! ! D15 D(5,2,3,10) -59.5308 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,4) -179.9978 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,9) -57.2913 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,10) 57.2743 calculate D2E/DX2 analytically ! ! D19 D(1,2,5,15) -59.2344 calculate D2E/DX2 analytically ! ! D20 D(1,2,5,16) 60.3632 calculate D2E/DX2 analytically ! ! D21 D(1,2,5,17) -179.1849 calculate D2E/DX2 analytically ! ! D22 D(3,2,5,15) 173.6177 calculate D2E/DX2 analytically ! ! D23 D(3,2,5,16) -66.7847 calculate D2E/DX2 analytically ! ! D24 D(3,2,5,17) 53.6671 calculate D2E/DX2 analytically ! ! D25 D(14,2,5,15) 57.4622 calculate D2E/DX2 analytically ! ! D26 D(14,2,5,16) 177.0597 calculate D2E/DX2 analytically ! ! D27 D(14,2,5,17) -62.4884 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,6) -179.9692 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,7) -60.45 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 60.5207 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,6) 57.5653 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 177.0845 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -61.9447 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,6) -57.4967 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) 62.0225 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) -177.0067 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 -0.026545 0.021361 -0.024802 2 6 0 0.005124 -0.019668 1.510903 3 6 0 1.444719 -0.008118 2.073883 4 6 0 2.322025 -1.212501 1.707235 5 6 0 -0.827572 -1.193431 2.049526 6 1 0 3.318386 -1.110709 2.152507 7 1 0 1.896660 -2.154508 2.071476 8 1 0 2.456830 -1.305161 0.623619 9 1 0 1.942654 0.910169 1.731711 10 1 0 1.387229 0.068528 3.168892 11 1 0 0.555187 0.866088 -0.413918 12 1 0 0.383933 -0.896546 -0.462665 13 1 0 -1.054409 0.126385 -0.392151 14 1 0 -0.469392 0.906185 1.869944 15 1 0 -1.871907 -1.113820 1.724697 16 1 0 -0.447331 -2.157590 1.690926 17 1 0 -0.819804 -1.218418 3.146206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536580 0.000000 3 C 2.563194 1.545805 0.000000 4 C 3.168304 2.613317 1.534482 0.000000 5 C 2.533811 1.536625 2.562980 3.168199 0.000000 6 H 4.148592 3.546791 2.175434 1.096067 4.148061 7 H 3.581550 2.906835 2.193455 1.095893 2.888874 8 H 2.889162 2.906996 2.193161 1.095894 3.582317 9 H 2.784432 2.160411 1.099215 2.156444 3.492892 10 H 3.492945 2.160306 1.099193 2.156692 2.784038 11 H 1.096990 2.189079 2.782922 3.455653 3.496026 12 H 1.096708 2.192575 2.889402 2.926516 2.804816 13 H 1.096577 2.183016 3.513553 4.195277 2.784808 14 H 2.137543 1.100582 2.131048 3.508178 2.137505 15 H 2.784734 2.183145 3.513476 4.195129 1.096580 16 H 2.805104 2.192677 2.889072 2.926225 1.096713 17 H 3.495941 2.189000 2.782583 3.455685 1.096992 6 7 8 9 10 6 H 0.000000 7 H 1.765612 0.000000 8 H 1.765670 1.769596 0.000000 9 H 2.480656 3.083797 2.529809 0.000000 10 H 2.480525 2.530955 3.083746 1.755661 0.000000 11 H 4.257879 4.135303 3.067091 2.555530 3.763632 12 H 3.936497 3.208222 2.375686 3.241777 3.889239 13 H 5.208361 4.469982 3.925546 3.755995 4.318098 14 H 4.300577 3.873843 3.873778 2.416008 2.415777 15 H 5.207895 3.924970 4.470677 4.318270 3.755745 16 H 3.935688 2.374684 3.209351 3.889067 3.241234 17 H 4.257188 3.067651 4.136097 3.763357 2.554944 11 12 13 14 15 11 H 0.000000 12 H 1.771604 0.000000 13 H 1.771562 1.766405 0.000000 14 H 2.503476 3.069050 2.463210 0.000000 15 H 3.792689 3.149695 2.586012 2.463445 0.000000 16 H 3.818119 2.630435 3.150285 3.069079 1.766356 17 H 4.348591 3.817923 3.792559 2.503112 1.771595 16 17 16 H 0.000000 17 H 1.771615 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 -1.078450 1.266863 -0.258540 2 6 0 -0.606105 0.000007 0.471557 3 6 0 0.917678 -0.000083 0.731553 4 6 0 1.814386 0.000151 -0.513657 5 6 0 -1.078175 -1.266948 -0.258642 6 1 0 2.871677 -0.000484 -0.224692 7 1 0 1.646577 -0.884132 -1.138850 8 1 0 1.647191 0.885464 -1.137557 9 1 0 1.163915 0.877713 1.345650 10 1 0 1.163686 -0.877948 1.345604 11 1 0 -0.755769 2.174326 0.266603 12 1 0 -0.684910 1.315100 -1.281070 13 1 0 -2.172466 1.292889 -0.328771 14 1 0 -1.083903 -0.000144 1.463015 15 1 0 -2.172162 -1.293123 -0.329318 16 1 0 -0.684296 -1.315335 -1.281040 17 1 0 -0.755550 -2.174265 0.266791 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0147375 3.6832906 2.9857919 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 193.1731565094 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= 4.74D-03 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 Initial guess from the checkpoint file: "/scratch/webmo-13362/514868/Gau-27560.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) = -197.769686890 A.U. after 1 cycles NFock= 1 Conv=0.38D-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= 3.16D+01 1.92D+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= 9.53D-01 2.04D-01. 51 vectors produced by pass 2 Test12= 3.03D-15 1.85D-09 XBig12= 2.73D-03 7.64D-03. 51 vectors produced by pass 3 Test12= 3.03D-15 1.85D-09 XBig12= 3.43D-06 2.93D-04. 51 vectors produced by pass 4 Test12= 3.03D-15 1.85D-09 XBig12= 1.60D-09 5.72D-06. 15 vectors produced by pass 5 Test12= 3.03D-15 1.85D-09 XBig12= 7.33D-13 1.55D-07. 3 vectors produced by pass 6 Test12= 3.03D-15 1.85D-09 XBig12= 2.66D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 54 vectors. Isotropic polarizability for W= 0.000000 53.93 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 -- -10.18299 -10.17486 -10.16904 -10.16791 -10.16790 Alpha occ. eigenvalues -- -0.80089 -0.72372 -0.67612 -0.62755 -0.53828 Alpha occ. eigenvalues -- -0.46090 -0.44390 -0.42665 -0.39342 -0.38081 Alpha occ. eigenvalues -- -0.37037 -0.36805 -0.34199 -0.31514 -0.31062 Alpha occ. eigenvalues -- -0.30853 Alpha virt. eigenvalues -- 0.08123 0.12313 0.13206 0.15260 0.15435 Alpha virt. eigenvalues -- 0.15873 0.16894 0.18919 0.19122 0.19389 Alpha virt. eigenvalues -- 0.21060 0.22767 0.23419 0.23915 0.27516 Alpha virt. eigenvalues -- 0.28226 0.49989 0.51396 0.51800 0.53656 Alpha virt. eigenvalues -- 0.53875 0.60025 0.63103 0.63306 0.68426 Alpha virt. eigenvalues -- 0.72565 0.73066 0.76201 0.77311 0.84435 Alpha virt. eigenvalues -- 0.87248 0.87999 0.89218 0.89433 0.90434 Alpha virt. eigenvalues -- 0.92231 0.93978 0.94915 0.97530 0.98944 Alpha virt. eigenvalues -- 0.99936 1.00356 1.02267 1.02384 1.26526 Alpha virt. eigenvalues -- 1.42210 1.43491 1.44058 1.61242 1.67696 Alpha virt. eigenvalues -- 1.67855 1.70045 1.77512 1.78343 1.90148 Alpha virt. eigenvalues -- 1.95493 1.99942 2.02337 2.06886 2.09661 Alpha virt. eigenvalues -- 2.11181 2.13501 2.25565 2.26082 2.30813 Alpha virt. eigenvalues -- 2.33048 2.34771 2.42247 2.50173 2.54274 Alpha virt. eigenvalues -- 2.65847 2.70762 2.72845 4.11902 4.25019 Alpha virt. eigenvalues -- 4.29190 4.43413 4.57573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107707 0.381966 -0.049582 -0.006426 -0.055848 0.000063 2 C 0.381966 4.830101 0.391913 -0.043369 0.381955 0.004389 3 C -0.049582 0.391913 4.988223 0.374365 -0.049602 -0.028000 4 C -0.006426 -0.043369 0.374365 5.071738 -0.006438 0.373509 5 C -0.055848 0.381955 -0.049602 -0.006438 5.107773 0.000063 6 H 0.000063 0.004389 -0.028000 0.373509 0.000063 0.578503 7 H -0.000314 -0.005173 -0.035021 0.378520 0.003619 -0.031618 8 H 0.003621 -0.005170 -0.035029 0.378524 -0.000313 -0.031609 9 H -0.005599 -0.035386 0.371219 -0.040977 0.005757 -0.003229 10 H 0.005756 -0.035390 0.371231 -0.040963 -0.005603 -0.003239 11 H 0.369774 -0.030654 -0.003529 -0.000377 0.005264 -0.000029 12 H 0.373337 -0.033050 -0.006446 0.002994 -0.005655 -0.000079 13 H 0.370647 -0.029338 0.004972 0.000086 -0.003219 0.000000 14 H -0.047629 0.379803 -0.044099 0.005463 -0.047630 -0.000150 15 H -0.003217 -0.029338 0.004972 0.000087 0.370638 0.000000 16 H -0.005651 -0.033043 -0.006449 0.002991 0.373330 -0.000079 17 H 0.005264 -0.030659 -0.003529 -0.000376 0.369774 -0.000029 7 8 9 10 11 12 1 C -0.000314 0.003621 -0.005599 0.005756 0.369774 0.373337 2 C -0.005173 -0.005170 -0.035386 -0.035390 -0.030654 -0.033050 3 C -0.035021 -0.035029 0.371219 0.371231 -0.003529 -0.006446 4 C 0.378520 0.378524 -0.040977 -0.040963 -0.000377 0.002994 5 C 0.003619 -0.000313 0.005757 -0.005603 0.005264 -0.005655 6 H -0.031618 -0.031609 -0.003229 -0.003239 -0.000029 -0.000079 7 H 0.574334 -0.032894 0.005257 -0.004150 0.000055 0.000154 8 H -0.032894 0.574350 -0.004168 0.005257 0.000292 0.002061 9 H 0.005257 -0.004168 0.617431 -0.037465 0.004701 -0.000165 10 H -0.004150 0.005257 -0.037465 0.617397 -0.000021 -0.000042 11 H 0.000055 0.000292 0.004701 -0.000021 0.582595 -0.032067 12 H 0.000154 0.002061 -0.000165 -0.000042 -0.032067 0.578979 13 H -0.000019 -0.000109 -0.000059 -0.000176 -0.030570 -0.032199 14 H 0.000013 0.000012 -0.003840 -0.003841 -0.003102 0.005802 15 H -0.000109 -0.000019 -0.000176 -0.000059 -0.000058 -0.000277 16 H 0.002072 0.000153 -0.000042 -0.000165 -0.000021 0.004862 17 H 0.000291 0.000055 -0.000021 0.004705 -0.000186 -0.000021 13 14 15 16 17 1 C 0.370647 -0.047629 -0.003217 -0.005651 0.005264 2 C -0.029338 0.379803 -0.029338 -0.033043 -0.030659 3 C 0.004972 -0.044099 0.004972 -0.006449 -0.003529 4 C 0.000086 0.005463 0.000087 0.002991 -0.000376 5 C -0.003219 -0.047630 0.370638 0.373330 0.369774 6 H 0.000000 -0.000150 0.000000 -0.000079 -0.000029 7 H -0.000019 0.000013 -0.000109 0.002072 0.000291 8 H -0.000109 0.000012 -0.000019 0.000153 0.000055 9 H -0.000059 -0.003840 -0.000176 -0.000042 -0.000021 10 H -0.000176 -0.003841 -0.000059 -0.000165 0.004705 11 H -0.030570 -0.003102 -0.000058 -0.000021 -0.000186 12 H -0.032199 0.005802 -0.000277 0.004862 -0.000021 13 H 0.582001 -0.004420 0.003787 -0.000277 -0.000059 14 H -0.004420 0.645504 -0.004414 0.005801 -0.003106 15 H 0.003787 -0.004414 0.582013 -0.032205 -0.030564 16 H -0.000277 0.005801 -0.032205 0.578979 -0.032065 17 H -0.000059 -0.003106 -0.030564 -0.032065 0.582596 Mulliken charges: 1 1 C -0.443866 2 C -0.059555 3 C -0.245608 4 C -0.449350 5 C -0.443864 6 H 0.141536 7 H 0.144985 8 H 0.144985 9 H 0.126761 10 H 0.126767 11 H 0.137933 12 H 0.141813 13 H 0.138949 14 H 0.119833 15 H 0.138940 16 H 0.141810 17 H 0.137931 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025171 2 C 0.060278 3 C 0.007920 4 C -0.017843 5 C -0.025184 APT charges: 1 1 C 0.062273 2 C 0.154407 3 C 0.135638 4 C 0.064821 5 C 0.062266 6 H -0.033269 7 H -0.022709 8 H -0.022731 9 H -0.065603 10 H -0.065587 11 H -0.034275 12 H -0.022039 13 H -0.033407 14 H -0.090058 15 H -0.033417 16 H -0.022037 17 H -0.034274 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027447 2 C 0.064349 3 C 0.004449 4 C -0.013888 5 C -0.027462 Electronic spatial extent (au): = 533.6386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0111 Y= 0.0001 Z= 0.0854 Tot= 0.0861 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8759 YY= -34.9982 ZZ= -34.8308 XY= -0.0002 XZ= -0.0142 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0257 YY= -0.0966 ZZ= 0.0709 XY= -0.0002 XZ= -0.0142 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2202 YYY= 0.0025 ZZZ= -0.1897 XYY= 1.2524 XXY= -0.0008 XXZ= 0.8760 XZZ= -0.0178 YZZ= -0.0015 YYZ= 1.0131 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.7178 YYYY= -227.0373 ZZZZ= -127.3554 XXXY= -0.0052 XXXZ= 2.4707 YYYX= 0.0014 YYYZ= -0.0020 ZZZX= -0.7007 ZZZY= 0.0011 XXYY= -104.0233 XXZZ= -87.5980 YYZZ= -57.9033 XXYZ= 0.0015 YYXZ= -0.8039 ZZXY= -0.0009 N-N= 1.931731565094D+02 E-N=-8.424963014897D+02 KE= 1.957117583007D+02 Exact polarizability: 57.630 0.000 53.817 0.296 0.000 50.345 Approx polarizability: 71.738 0.001 70.982 0.149 0.001 70.503 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 --- -8.9919 0.0006 0.0008 0.0009 3.6415 7.1703 Low frequencies --- 94.2366 212.3208 253.0652 Diagonal vibrational polarizability: 1.0216777 0.7702838 0.6817604 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 -- 94.2259 212.3206 253.0649 Red. masses -- 1.7419 1.0320 1.0418 Frc consts -- 0.0091 0.0274 0.0393 IR Inten -- 0.0133 0.0022 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.08 0.02 -0.00 0.02 0.01 0.01 0.02 2 6 0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.10 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 4 6 -0.00 0.17 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.03 5 6 -0.08 -0.03 0.08 -0.02 -0.00 -0.02 0.01 -0.01 0.02 6 1 -0.00 -0.06 -0.00 0.00 0.43 0.00 -0.02 0.00 -0.05 7 1 -0.12 0.39 -0.28 0.29 -0.16 0.18 -0.03 0.00 -0.03 8 1 0.12 0.39 0.28 -0.29 -0.16 -0.18 -0.03 -0.00 -0.03 9 1 0.01 -0.23 0.18 -0.03 -0.01 0.00 0.02 -0.00 -0.02 10 1 -0.01 -0.23 -0.18 0.03 -0.01 -0.00 0.02 -0.00 -0.02 11 1 0.21 -0.02 -0.19 0.28 -0.01 -0.13 -0.32 -0.01 0.26 12 1 0.02 -0.17 -0.11 -0.22 -0.13 -0.08 0.33 0.23 0.16 13 1 0.08 0.08 -0.01 0.01 0.16 0.27 0.03 -0.17 -0.33 14 1 -0.00 0.07 0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 15 1 -0.08 0.08 0.01 -0.01 0.16 -0.27 0.03 0.17 -0.33 16 1 -0.02 -0.17 0.11 0.22 -0.13 0.08 0.33 -0.23 0.16 17 1 -0.22 -0.02 0.19 -0.28 -0.01 0.13 -0.32 0.01 0.26 4 5 6 A A A Frequencies -- 259.0553 270.5432 370.8507 Red. masses -- 1.2017 2.5637 2.0744 Frc consts -- 0.0475 0.1106 0.1681 IR Inten -- 0.0008 0.1075 0.0593 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.02 -0.16 -0.01 0.03 -0.05 -0.16 -0.06 2 6 -0.00 -0.02 0.00 0.02 -0.00 -0.06 0.07 0.00 0.11 3 6 -0.00 -0.03 0.00 0.05 -0.00 -0.10 0.09 -0.00 0.08 4 6 -0.00 0.06 -0.00 0.27 0.00 0.05 -0.03 -0.00 -0.00 5 6 -0.08 -0.01 0.02 -0.16 0.01 0.03 -0.04 0.16 -0.06 6 1 -0.00 0.45 -0.00 0.20 0.00 0.28 0.01 0.00 -0.14 7 1 0.28 -0.10 0.14 0.40 -0.00 0.01 -0.10 0.00 0.02 8 1 -0.28 -0.10 -0.14 0.40 0.00 0.01 -0.11 -0.00 0.02 9 1 -0.03 -0.05 0.04 -0.00 -0.01 -0.07 0.12 -0.00 0.06 10 1 0.03 -0.05 -0.04 -0.00 0.01 -0.07 0.12 -0.01 0.06 11 1 -0.13 -0.02 0.13 -0.27 -0.00 0.08 -0.25 0.02 -0.25 12 1 0.34 0.10 0.08 -0.20 0.11 0.02 -0.01 -0.32 -0.06 13 1 0.09 -0.09 -0.31 -0.16 -0.17 0.08 -0.05 -0.40 -0.14 14 1 -0.00 0.01 0.00 0.14 0.00 0.00 0.06 0.00 0.11 15 1 -0.09 -0.09 0.31 -0.17 0.17 0.09 -0.04 0.39 -0.13 16 1 -0.34 0.10 -0.08 -0.21 -0.11 0.02 -0.01 0.32 -0.06 17 1 0.13 -0.02 -0.13 -0.27 0.00 0.08 -0.25 -0.02 -0.25 7 8 9 A A A Frequencies -- 373.7020 535.6202 759.4885 Red. masses -- 1.8967 2.1152 2.8403 Frc consts -- 0.1561 0.3575 0.9653 IR Inten -- 0.0408 1.5407 0.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 0.05 0.04 -0.06 0.03 -0.09 0.15 -0.06 2 6 0.00 -0.11 0.00 -0.15 -0.00 0.17 -0.14 0.00 0.12 3 6 0.00 0.17 0.00 -0.11 -0.00 -0.13 0.17 -0.00 0.14 4 6 -0.00 0.03 -0.00 0.07 0.00 -0.06 0.11 0.00 -0.07 5 6 -0.12 -0.06 -0.05 0.04 0.06 0.03 -0.09 -0.15 -0.06 6 1 0.00 -0.18 -0.00 -0.02 0.00 0.27 0.20 0.00 -0.38 7 1 -0.17 0.06 0.00 0.29 -0.01 -0.11 -0.08 0.01 -0.03 8 1 0.17 0.06 -0.00 0.29 0.01 -0.11 -0.08 -0.01 -0.03 9 1 -0.19 0.39 -0.24 -0.04 -0.01 -0.14 0.22 0.00 0.12 10 1 0.20 0.39 0.24 -0.04 0.01 -0.14 0.22 -0.00 0.12 11 1 0.24 -0.13 0.09 0.14 -0.02 -0.10 -0.00 0.18 -0.16 12 1 0.15 -0.08 0.07 0.25 -0.34 0.09 0.07 -0.05 -0.01 13 1 0.12 0.11 0.03 0.06 0.13 -0.19 -0.07 0.33 -0.24 14 1 0.00 -0.14 0.00 -0.06 -0.00 0.21 -0.16 -0.00 0.11 15 1 -0.12 0.12 -0.03 0.06 -0.13 -0.19 -0.07 -0.33 -0.24 16 1 -0.15 -0.07 -0.07 0.25 0.34 0.09 0.07 0.05 -0.01 17 1 -0.25 -0.13 -0.10 0.13 0.02 -0.10 -0.00 -0.18 -0.16 10 11 12 A A A Frequencies -- 789.5680 913.4033 938.5636 Red. masses -- 1.1618 2.0493 1.1864 Frc consts -- 0.4267 1.0074 0.6158 IR Inten -- 2.5949 0.3039 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.02 0.00 -0.14 0.03 -0.00 -0.02 -0.08 2 6 -0.00 -0.01 -0.00 -0.13 -0.00 -0.11 0.00 -0.05 0.00 3 6 -0.00 -0.10 0.00 0.01 -0.00 0.10 0.00 0.00 -0.00 4 6 0.00 -0.04 -0.00 0.12 0.00 -0.07 -0.00 0.01 0.00 5 6 0.00 0.03 0.02 0.00 0.14 0.03 0.00 -0.02 0.08 6 1 0.00 0.18 -0.00 0.23 0.00 -0.47 -0.00 -0.04 0.00 7 1 0.21 0.17 -0.35 -0.13 0.03 -0.04 -0.04 -0.02 0.06 8 1 -0.21 0.17 0.35 -0.13 -0.03 -0.04 0.04 -0.02 -0.06 9 1 -0.07 0.24 -0.45 -0.13 0.01 0.14 -0.05 -0.02 0.05 10 1 0.07 0.24 0.45 -0.13 -0.01 0.14 0.05 -0.02 -0.05 11 1 -0.05 0.03 0.00 0.18 -0.33 0.25 0.07 -0.26 0.30 12 1 -0.06 0.08 -0.04 0.05 0.03 0.06 -0.12 0.44 -0.10 13 1 -0.01 -0.04 0.03 0.01 0.10 0.05 -0.02 0.10 0.16 14 1 -0.00 0.07 -0.00 -0.24 0.00 -0.16 0.00 0.34 0.00 15 1 0.01 -0.04 -0.03 0.01 -0.10 0.05 0.02 0.10 -0.16 16 1 0.06 0.08 0.04 0.05 -0.02 0.06 0.12 0.44 0.10 17 1 0.05 0.03 -0.00 0.18 0.33 0.25 -0.07 -0.26 -0.30 13 14 15 A A A Frequencies -- 975.3433 1007.2913 1024.9027 Red. masses -- 1.4136 1.8675 1.5614 Frc consts -- 0.7923 1.1164 0.9663 IR Inten -- 0.0804 0.4157 0.7076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 -0.04 -0.06 -0.03 0.02 -0.00 -0.09 0.03 2 6 0.00 -0.09 0.00 -0.01 -0.00 -0.06 -0.00 0.14 -0.00 3 6 0.00 -0.01 -0.00 0.12 -0.00 -0.15 0.00 0.09 -0.00 4 6 -0.00 -0.01 -0.00 -0.04 0.00 0.17 -0.00 -0.07 0.00 5 6 0.11 0.04 0.04 -0.06 0.03 0.02 0.00 -0.09 -0.03 6 1 -0.00 0.04 0.00 0.04 -0.00 -0.15 0.00 0.18 -0.00 7 1 0.03 0.02 -0.05 -0.28 0.02 0.21 0.17 0.10 -0.27 8 1 -0.03 0.02 0.05 -0.28 -0.02 0.21 -0.17 0.10 0.27 9 1 0.03 -0.01 -0.01 0.01 -0.00 -0.11 0.47 -0.05 0.03 10 1 -0.03 -0.01 0.01 0.01 0.00 -0.11 -0.47 -0.05 -0.03 11 1 0.20 -0.11 0.02 0.16 -0.11 0.02 0.13 -0.20 0.14 12 1 0.18 -0.05 0.07 0.18 -0.14 0.10 0.10 -0.04 0.08 13 1 -0.08 0.49 -0.28 -0.03 0.27 -0.21 0.01 0.09 0.01 14 1 -0.00 -0.33 -0.00 0.42 -0.00 0.15 0.00 0.21 0.00 15 1 0.08 0.49 0.28 -0.03 -0.27 -0.21 -0.01 0.09 -0.01 16 1 -0.19 -0.05 -0.07 0.18 0.14 0.10 -0.10 -0.04 -0.08 17 1 -0.20 -0.11 -0.02 0.16 0.11 0.02 -0.13 -0.19 -0.14 16 17 18 A A A Frequencies -- 1048.2300 1169.3649 1200.9445 Red. masses -- 1.3858 1.7910 1.8177 Frc consts -- 0.8972 1.4429 1.5446 IR Inten -- 3.3055 6.1122 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.08 -0.01 0.03 -0.05 -0.05 0.04 2 6 -0.05 -0.00 -0.00 0.14 -0.00 -0.08 0.00 0.16 0.00 3 6 0.12 -0.00 0.02 -0.02 -0.00 0.13 -0.00 -0.15 -0.00 4 6 -0.10 0.00 0.00 -0.05 0.00 -0.11 0.00 0.10 -0.00 5 6 -0.02 0.04 -0.03 -0.08 0.01 0.03 0.05 -0.05 -0.04 6 1 -0.22 -0.00 0.46 -0.14 -0.00 0.26 -0.00 -0.18 0.00 7 1 0.21 -0.04 -0.01 0.26 -0.04 -0.13 -0.15 -0.09 0.29 8 1 0.21 0.04 -0.01 0.26 0.04 -0.13 0.15 -0.09 -0.29 9 1 0.39 0.00 -0.10 -0.15 0.01 0.17 -0.18 0.09 -0.26 10 1 0.39 -0.00 -0.10 -0.15 -0.01 0.17 0.18 0.09 0.26 11 1 0.08 -0.19 0.16 0.16 -0.04 -0.05 0.13 -0.12 0.05 12 1 -0.01 0.14 -0.02 0.19 -0.15 0.11 0.16 -0.15 0.12 13 1 -0.02 0.11 0.05 -0.05 0.25 -0.21 -0.03 0.13 -0.07 14 1 -0.27 -0.00 -0.10 0.39 -0.00 0.04 0.00 0.45 0.00 15 1 -0.02 -0.11 0.05 -0.05 -0.25 -0.21 0.03 0.13 0.07 16 1 -0.01 -0.14 -0.02 0.19 0.15 0.11 -0.16 -0.15 -0.12 17 1 0.08 0.19 0.16 0.16 0.04 -0.05 -0.13 -0.12 -0.05 19 20 21 A A A Frequencies -- 1219.0359 1318.0153 1363.0152 Red. masses -- 1.8869 1.1276 1.6257 Frc consts -- 1.6521 1.1541 1.7795 IR Inten -- 0.7934 0.0003 0.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.02 -0.00 0.03 0.06 0.00 -0.02 2 6 0.09 -0.00 0.19 -0.00 0.00 -0.00 -0.17 -0.00 -0.03 3 6 -0.07 0.00 -0.02 -0.00 0.04 0.00 0.13 0.00 0.01 4 6 0.03 -0.00 -0.01 -0.00 -0.08 0.00 -0.05 0.00 -0.03 5 6 -0.03 0.03 -0.12 0.02 -0.00 -0.03 0.06 -0.00 -0.02 6 1 0.04 0.00 -0.07 0.00 0.12 -0.00 -0.09 -0.00 0.11 7 1 -0.05 0.01 -0.01 0.09 0.05 -0.21 0.15 -0.06 0.00 8 1 -0.05 -0.01 -0.01 -0.09 0.05 0.21 0.15 0.06 0.00 9 1 -0.13 -0.02 0.04 -0.48 -0.02 0.28 -0.30 0.01 0.18 10 1 -0.13 0.02 0.04 0.48 -0.02 -0.28 -0.30 -0.01 0.18 11 1 0.07 -0.24 0.22 0.03 0.01 -0.03 -0.14 0.02 0.07 12 1 -0.02 0.40 -0.09 0.06 -0.08 0.05 -0.14 0.02 -0.09 13 1 -0.03 0.22 0.11 -0.01 0.04 -0.05 0.04 -0.11 0.08 14 1 0.31 -0.00 0.30 0.00 0.45 0.00 0.60 0.00 0.34 15 1 -0.03 -0.22 0.11 0.01 0.04 0.05 0.04 0.11 0.08 16 1 -0.02 -0.40 -0.09 -0.06 -0.08 -0.05 -0.14 -0.02 -0.09 17 1 0.07 0.24 0.22 -0.03 0.01 0.03 -0.14 -0.02 0.07 22 23 24 A A A Frequencies -- 1389.8276 1400.5844 1430.0204 Red. masses -- 1.3741 1.2907 1.2840 Frc consts -- 1.5638 1.4917 1.5470 IR Inten -- 2.8789 4.6064 5.4149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.05 0.00 0.02 -0.02 0.03 -0.09 0.03 2 6 0.00 -0.16 -0.00 -0.05 0.00 -0.05 -0.00 0.06 0.00 3 6 -0.00 0.02 0.00 -0.11 -0.00 0.06 0.00 -0.01 -0.00 4 6 0.00 0.03 0.00 0.00 -0.00 0.05 -0.00 -0.00 0.00 5 6 0.00 0.01 -0.05 0.00 -0.02 -0.02 -0.03 -0.09 -0.03 6 1 0.00 -0.06 -0.00 0.09 0.00 -0.26 0.00 -0.03 -0.00 7 1 -0.00 -0.01 0.06 0.09 0.10 -0.14 0.02 -0.00 -0.01 8 1 0.00 -0.01 -0.06 0.09 -0.10 -0.14 -0.02 -0.00 0.01 9 1 0.30 -0.01 -0.08 0.45 -0.02 -0.13 -0.09 0.01 0.02 10 1 -0.29 -0.01 0.08 0.45 0.02 -0.13 0.09 0.01 -0.02 11 1 -0.05 0.16 -0.16 0.04 -0.06 0.09 -0.20 0.18 -0.27 12 1 -0.09 -0.01 0.00 0.03 -0.10 -0.01 -0.16 0.37 -0.03 13 1 0.00 0.08 -0.19 -0.00 -0.14 0.06 0.04 0.37 -0.13 14 1 0.00 0.75 0.00 0.49 -0.00 0.20 0.00 -0.17 0.00 15 1 -0.00 0.08 0.19 -0.00 0.14 0.06 -0.04 0.37 0.13 16 1 0.09 -0.01 -0.00 0.03 0.10 -0.01 0.16 0.37 0.03 17 1 0.05 0.16 0.16 0.04 0.06 0.09 0.20 0.18 0.27 25 26 27 A A A Frequencies -- 1443.6831 1450.7610 1513.7833 Red. masses -- 1.2766 1.2334 1.0682 Frc consts -- 1.5677 1.5295 1.4422 IR Inten -- 7.0545 4.0481 0.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 0.08 -0.05 -0.00 0.00 0.02 2 6 -0.02 0.00 -0.03 0.01 -0.00 0.02 -0.01 0.00 0.00 3 6 -0.05 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.07 4 6 0.09 0.00 -0.10 0.01 0.00 -0.03 0.01 -0.00 0.02 5 6 0.01 0.01 0.01 -0.03 -0.08 -0.05 -0.00 -0.00 0.02 6 1 -0.09 -0.00 0.51 -0.04 -0.00 0.14 -0.03 -0.00 0.11 7 1 -0.41 -0.16 0.28 -0.09 -0.07 0.11 -0.08 0.15 -0.19 8 1 -0.41 0.16 0.28 -0.09 0.07 0.11 -0.08 -0.15 -0.19 9 1 0.19 -0.01 -0.03 -0.09 -0.04 0.09 0.13 -0.37 0.45 10 1 0.19 0.01 -0.04 -0.09 0.04 0.09 0.13 0.37 0.45 11 1 -0.03 0.02 -0.02 0.19 -0.20 0.27 0.13 -0.02 -0.03 12 1 -0.09 0.04 -0.03 0.20 -0.32 0.04 -0.11 0.07 -0.03 13 1 0.02 0.03 -0.08 -0.05 -0.32 0.18 0.01 -0.09 -0.16 14 1 0.22 -0.00 0.09 -0.09 0.00 -0.03 -0.01 -0.00 -0.00 15 1 0.02 -0.03 -0.08 -0.05 0.32 0.18 0.01 0.09 -0.16 16 1 -0.09 -0.04 -0.03 0.20 0.32 0.04 -0.10 -0.08 -0.03 17 1 -0.03 -0.02 -0.02 0.19 0.20 0.27 0.13 0.02 -0.04 28 29 30 A A A Frequencies -- 1517.5273 1522.2389 1538.1654 Red. masses -- 1.0434 1.0468 1.0633 Frc consts -- 1.4158 1.4291 1.4822 IR Inten -- 0.1688 3.7819 6.7013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.02 2 6 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.02 0.00 0.02 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.00 0.04 4 6 0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.02 -0.00 0.02 5 6 0.03 -0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.02 6 1 -0.00 0.08 0.00 0.00 0.41 0.00 -0.03 0.00 0.16 7 1 -0.05 0.01 0.00 -0.28 0.03 0.02 -0.11 0.17 -0.20 8 1 0.05 0.01 -0.00 0.28 0.03 -0.02 -0.11 -0.17 -0.20 9 1 0.01 0.00 -0.00 0.05 -0.00 -0.03 -0.13 0.22 -0.22 10 1 -0.01 0.00 0.01 -0.05 -0.00 0.03 -0.13 -0.22 -0.22 11 1 0.42 0.01 -0.28 -0.15 0.11 -0.13 0.34 -0.06 -0.09 12 1 0.10 0.34 0.07 0.33 0.04 0.12 -0.10 0.18 -0.02 13 1 -0.02 -0.31 -0.09 -0.03 0.11 0.37 -0.00 -0.28 -0.22 14 1 -0.00 -0.04 -0.00 0.00 0.08 0.00 0.03 -0.00 0.05 15 1 0.02 -0.31 0.09 0.03 0.11 -0.37 -0.00 0.28 -0.21 16 1 -0.10 0.34 -0.07 -0.33 0.04 -0.12 -0.09 -0.18 -0.02 17 1 -0.42 0.01 0.28 0.15 0.11 0.13 0.34 0.06 -0.09 31 32 33 A A A Frequencies -- 1539.0724 1539.8835 1542.0532 Red. masses -- 1.0478 1.0467 1.0553 Frc consts -- 1.4624 1.4623 1.4785 IR Inten -- 7.7778 1.6425 2.5495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.02 -0.01 2 6 -0.02 0.00 0.01 0.00 0.02 -0.00 -0.04 0.00 -0.02 3 6 -0.02 -0.00 -0.02 -0.00 -0.02 -0.00 0.01 -0.00 0.00 4 6 -0.03 -0.00 -0.03 0.00 -0.04 0.00 0.02 -0.00 0.00 5 6 -0.02 0.01 0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.01 6 1 0.05 0.01 -0.28 0.00 0.57 0.00 -0.04 0.00 0.16 7 1 0.21 -0.29 0.34 -0.40 0.04 0.02 -0.12 0.10 -0.11 8 1 0.21 0.29 0.34 0.40 0.04 -0.02 -0.12 -0.10 -0.11 9 1 0.06 -0.07 0.06 -0.01 0.00 -0.02 0.00 -0.02 0.04 10 1 0.06 0.07 0.06 0.01 0.00 0.02 0.00 0.02 0.04 11 1 0.25 0.02 -0.19 0.03 -0.07 0.12 0.01 0.13 -0.27 12 1 0.05 0.23 0.04 -0.27 -0.06 -0.10 0.39 0.19 0.16 13 1 -0.01 -0.19 -0.06 0.03 -0.01 -0.26 -0.03 -0.03 0.37 14 1 0.02 -0.00 0.03 -0.00 -0.03 -0.00 0.06 -0.00 0.02 15 1 -0.01 0.19 -0.06 -0.02 -0.02 0.26 -0.03 0.03 0.37 16 1 0.05 -0.23 0.04 0.26 -0.05 0.10 0.39 -0.19 0.16 17 1 0.25 -0.02 -0.19 -0.04 -0.07 -0.11 0.01 -0.13 -0.27 34 35 36 A A A Frequencies -- 3006.2262 3027.1477 3037.5554 Red. masses -- 1.0799 1.0631 1.0349 Frc consts -- 5.7500 5.7398 5.6261 IR Inten -- 15.5085 60.1534 35.3389 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 0.01 -0.03 0.02 2 6 0.03 0.00 -0.07 0.01 -0.00 -0.03 -0.00 0.00 0.00 3 6 0.01 0.00 0.02 -0.02 -0.00 -0.06 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.03 -0.02 6 1 0.01 -0.00 0.00 -0.08 0.00 -0.03 0.00 0.00 0.00 7 1 0.00 0.02 0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 8 1 0.00 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.01 9 1 -0.06 -0.22 -0.15 0.14 0.52 0.34 -0.00 -0.01 -0.00 10 1 -0.06 0.22 -0.14 0.14 -0.52 0.34 0.00 -0.01 0.00 11 1 -0.01 -0.02 -0.01 -0.04 -0.09 -0.06 0.13 0.34 0.21 12 1 0.03 0.00 -0.07 -0.01 -0.00 0.03 0.15 0.01 -0.37 13 1 0.04 0.00 0.00 0.09 0.00 0.01 -0.39 -0.00 -0.02 14 1 -0.39 -0.00 0.82 -0.16 -0.00 0.33 0.00 -0.00 -0.00 15 1 0.04 -0.00 0.00 0.09 -0.00 0.01 0.40 -0.00 0.02 16 1 0.03 -0.00 -0.07 -0.01 0.00 0.03 -0.15 0.01 0.37 17 1 -0.01 0.02 -0.01 -0.04 0.09 -0.06 -0.13 0.34 -0.21 37 38 39 A A A Frequencies -- 3042.3023 3051.1095 3054.6695 Red. masses -- 1.0366 1.0363 1.1033 Frc consts -- 5.6526 5.6840 6.0657 IR Inten -- 8.3718 15.6852 25.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.09 0.00 4 6 -0.01 -0.00 0.01 -0.03 -0.00 0.04 -0.00 0.02 -0.00 5 6 -0.01 -0.03 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 6 1 0.19 -0.00 0.06 0.52 -0.00 0.16 0.00 0.01 0.00 7 1 -0.03 -0.16 -0.11 -0.09 -0.44 -0.30 -0.03 -0.11 -0.08 8 1 -0.03 0.16 -0.11 -0.09 0.44 -0.30 0.03 -0.11 0.08 9 1 -0.03 -0.10 -0.06 0.01 0.04 0.03 0.15 0.55 0.39 10 1 -0.03 0.09 -0.06 0.01 -0.04 0.03 -0.16 0.55 -0.39 11 1 -0.12 -0.32 -0.19 0.05 0.13 0.08 -0.01 -0.03 -0.02 12 1 -0.14 -0.01 0.36 0.04 0.00 -0.10 0.01 0.00 -0.03 13 1 0.36 -0.00 0.02 -0.13 0.00 -0.01 -0.01 0.00 0.00 14 1 0.02 0.00 -0.04 -0.03 -0.00 0.05 0.00 0.00 -0.00 15 1 0.35 0.00 0.02 -0.13 -0.00 -0.01 0.01 0.00 -0.00 16 1 -0.14 0.01 0.36 0.04 -0.00 -0.10 -0.01 0.00 0.03 17 1 -0.12 0.32 -0.19 0.05 -0.13 0.08 0.01 -0.03 0.02 40 41 42 A A A Frequencies -- 3101.9039 3103.8021 3105.4014 Red. masses -- 1.1024 1.1026 1.1018 Frc consts -- 6.2493 6.2585 6.2600 IR Inten -- 3.6767 33.2676 28.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.03 -0.04 -0.05 -0.03 -0.03 -0.04 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 3 6 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.01 5 6 -0.06 0.00 0.03 0.03 -0.04 0.05 -0.03 0.03 -0.04 6 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.24 0.00 -0.07 7 1 0.03 0.13 0.09 0.01 0.04 0.03 -0.01 -0.08 -0.05 8 1 -0.03 0.13 -0.09 -0.01 0.04 -0.03 -0.01 0.08 -0.05 9 1 0.01 0.03 0.02 0.01 0.04 0.03 0.00 -0.00 -0.00 10 1 -0.01 0.03 -0.02 -0.01 0.04 -0.03 0.00 0.00 -0.00 11 1 0.01 -0.02 -0.02 0.17 0.46 0.27 0.16 0.44 0.26 12 1 -0.16 -0.01 0.43 -0.12 -0.02 0.28 -0.11 -0.02 0.25 13 1 -0.50 0.01 -0.04 0.28 -0.01 0.01 0.32 -0.01 0.01 14 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 0.06 15 1 0.50 0.01 0.04 -0.28 -0.01 -0.01 0.31 0.01 0.01 16 1 0.16 -0.01 -0.43 0.12 -0.02 -0.28 -0.11 0.02 0.24 17 1 -0.01 -0.01 0.02 -0.17 0.46 -0.27 0.16 -0.44 0.26 43 44 45 A A A Frequencies -- 3107.4641 3113.7426 3118.6543 Red. masses -- 1.1015 1.1010 1.1021 Frc consts -- 6.2670 6.2891 6.3155 IR Inten -- 98.2064 53.2903 39.8891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.02 0.02 -0.01 -0.03 -0.01 0.00 0.01 2 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 4 6 -0.04 0.00 -0.03 -0.06 -0.00 -0.05 0.00 -0.09 -0.00 5 6 -0.05 0.00 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 6 1 0.41 -0.00 0.11 0.61 -0.00 0.17 -0.00 -0.02 -0.00 7 1 0.02 0.16 0.10 0.05 0.29 0.19 0.11 0.53 0.38 8 1 0.02 -0.16 0.10 0.05 -0.29 0.19 -0.11 0.54 -0.38 9 1 0.01 0.02 0.01 0.01 0.05 0.03 0.03 0.10 0.07 10 1 0.01 -0.02 0.01 0.01 -0.05 0.03 -0.03 0.10 -0.07 11 1 0.01 0.05 0.03 0.05 0.12 0.06 -0.01 -0.02 -0.01 12 1 0.13 0.01 -0.36 -0.12 -0.01 0.32 0.06 0.00 -0.15 13 1 0.46 -0.01 0.03 -0.17 0.00 -0.02 0.08 0.00 0.01 14 1 0.05 0.00 -0.09 -0.04 -0.00 0.08 0.00 0.00 -0.00 15 1 0.46 0.01 0.03 -0.17 -0.00 -0.02 -0.08 0.00 -0.01 16 1 0.13 -0.01 -0.35 -0.12 0.01 0.31 -0.06 0.00 0.15 17 1 0.01 -0.05 0.03 0.05 -0.12 0.06 0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 300.053195 489.980678 604.443055 X 1.000000 0.000007 -0.000815 Y -0.000007 1.000000 -0.000003 Z 0.000815 0.000003 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28866 0.17677 0.14330 Rotational constants (GHZ): 6.01474 3.68329 2.98579 Zero-point vibrational energy 423442.9 (Joules/Mol) 101.20529 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.57 305.48 364.10 372.72 389.25 (Kelvin) 533.57 537.67 770.64 1092.73 1136.01 1314.18 1350.38 1403.30 1449.27 1474.61 1508.17 1682.46 1727.89 1753.92 1896.33 1961.07 1999.65 2015.13 2057.48 2077.14 2087.32 2178.00 2183.38 2190.16 2213.08 2214.38 2215.55 2218.67 4325.29 4355.39 4370.36 4377.19 4389.87 4394.99 4462.95 4465.68 4467.98 4470.95 4479.98 4487.05 Zero-point correction= 0.161281 (Hartree/Particle) Thermal correction to Energy= 0.168234 Thermal correction to Enthalpy= 0.169178 Thermal correction to Gibbs Free Energy= 0.131451 Sum of electronic and zero-point Energies= -197.608406 Sum of electronic and thermal Energies= -197.601453 Sum of electronic and thermal Enthalpies= -197.600508 Sum of electronic and thermal Free Energies= -197.638236 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.569 24.817 79.405 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.743 Rotational 0.889 2.981 25.988 Vibrational 103.791 18.855 14.673 Vibration 1 0.603 1.953 3.570 Vibration 2 0.643 1.822 2.024 Vibration 3 0.664 1.758 1.709 Vibration 4 0.668 1.747 1.668 Vibration 5 0.674 1.727 1.593 Vibration 6 0.743 1.532 1.076 Vibration 7 0.745 1.526 1.065 Vibration 8 0.891 1.171 0.575 Q Log10(Q) Ln(Q) Total Bot 0.344284D-60 -60.463084 -139.221395 Total V=0 0.525910D+14 13.720911 31.593566 Vib (Bot) 0.134092D-72 -72.872597 -167.795356 Vib (Bot) 1 0.218040D+01 0.338536 0.779508 Vib (Bot) 2 0.934579D+00 -0.029384 -0.067659 Vib (Bot) 3 0.770105D+00 -0.113450 -0.261228 Vib (Bot) 4 0.750116D+00 -0.124872 -0.287527 Vib (Bot) 5 0.714147D+00 -0.146212 -0.336666 Vib (Bot) 6 0.490637D+00 -0.309240 -0.712051 Vib (Bot) 7 0.485941D+00 -0.313416 -0.721667 Vib (Bot) 8 0.297020D+00 -0.527214 -1.213955 Vib (V=0) 0.204832D+02 1.311398 3.019605 Vib (V=0) 1 0.273699D+01 0.437274 1.006860 Vib (V=0) 2 0.155992D+01 0.193103 0.444637 Vib (V=0) 3 0.141818D+01 0.151733 0.349377 Vib (V=0) 4 0.140148D+01 0.146588 0.337532 Vib (V=0) 5 0.137178D+01 0.137286 0.316112 Vib (V=0) 6 0.120052D+01 0.079368 0.182753 Vib (V=0) 7 0.119724D+01 0.078180 0.180016 Vib (V=0) 8 0.108157D+01 0.034054 0.078412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240603D+08 7.381302 16.996075 Rotational 0.106712D+06 5.028212 11.577886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001707 -0.000004501 -0.000016970 2 6 0.000000816 0.000003834 0.000036911 3 6 -0.000005346 -0.000005895 -0.000031080 4 6 0.000005888 -0.000000224 -0.000005367 5 6 -0.000011233 -0.000008946 -0.000000499 6 1 0.000001434 0.000003313 -0.000005443 7 1 -0.000007946 0.000011617 0.000007285 8 1 0.000008647 -0.000007118 0.000004156 9 1 -0.000010150 0.000004810 0.000008034 10 1 0.000006799 -0.000006510 0.000007236 11 1 -0.000002355 0.000001095 0.000002854 12 1 0.000002541 0.000000566 -0.000001911 13 1 0.000000024 -0.000005247 -0.000000155 14 1 0.000008172 0.000003613 -0.000001781 15 1 0.000002971 0.000008411 -0.000001043 16 1 0.000006564 0.000006383 0.000001676 17 1 -0.000008531 -0.000005201 -0.000003906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036911 RMS 0.000009047 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024461 RMS 0.000007594 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 --- 0.00168 0.00216 0.00295 0.00406 0.03577 Eigenvalues --- 0.03659 0.04171 0.04324 0.04439 0.04733 Eigenvalues --- 0.04744 0.04817 0.04865 0.04893 0.04918 Eigenvalues --- 0.07647 0.10631 0.12328 0.12480 0.12577 Eigenvalues --- 0.12804 0.13564 0.14391 0.14619 0.15326 Eigenvalues --- 0.16221 0.18490 0.18587 0.22431 0.27486 Eigenvalues --- 0.28128 0.29168 0.30799 0.32488 0.32666 Eigenvalues --- 0.33420 0.33439 0.33493 0.33559 0.33617 Eigenvalues --- 0.33789 0.33952 0.34435 0.34542 0.34785 Angle between quadratic step and forces= 72.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041999 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90371 0.00002 0.00000 0.00008 0.00008 2.90380 R2 2.07301 -0.00000 0.00000 -0.00001 -0.00001 2.07300 R3 2.07248 0.00000 0.00000 -0.00000 -0.00000 2.07248 R4 2.07223 -0.00000 0.00000 -0.00000 -0.00000 2.07223 R5 2.92115 -0.00001 0.00000 -0.00004 -0.00004 2.92111 R6 2.90380 0.00000 0.00000 -0.00000 -0.00000 2.90380 R7 2.07980 -0.00000 0.00000 -0.00001 -0.00001 2.07979 R8 2.89975 -0.00000 0.00000 -0.00001 -0.00001 2.89974 R9 2.07721 -0.00000 0.00000 -0.00001 -0.00001 2.07720 R10 2.07717 0.00001 0.00000 0.00003 0.00003 2.07720 R11 2.07127 -0.00000 0.00000 -0.00000 -0.00000 2.07127 R12 2.07094 -0.00000 0.00000 -0.00001 -0.00001 2.07093 R13 2.07094 -0.00000 0.00000 -0.00001 -0.00001 2.07093 R14 2.07224 -0.00000 0.00000 -0.00001 -0.00001 2.07223 R15 2.07249 -0.00000 0.00000 -0.00001 -0.00001 2.07248 R16 2.07301 -0.00000 0.00000 -0.00001 -0.00001 2.07300 A1 1.94351 -0.00000 0.00000 -0.00004 -0.00004 1.94347 A2 1.94869 0.00000 0.00000 0.00001 0.00001 1.94870 A3 1.93551 0.00000 0.00000 0.00000 0.00000 1.93551 A4 1.88010 0.00000 0.00000 0.00001 0.00001 1.88011 A5 1.88020 0.00000 0.00000 0.00002 0.00002 1.88022 A6 1.87260 -0.00000 0.00000 -0.00001 -0.00001 1.87259 A7 1.96382 -0.00001 0.00000 -0.00011 -0.00011 1.96371 A8 1.93858 -0.00001 0.00000 -0.00011 -0.00011 1.93848 A9 1.86993 0.00001 0.00000 -0.00002 -0.00002 1.86991 A10 1.96353 0.00002 0.00000 0.00019 0.00019 1.96371 A11 1.85087 -0.00000 0.00000 -0.00003 -0.00003 1.85084 A12 1.86983 -0.00000 0.00000 0.00008 0.00008 1.86991 A13 2.02590 0.00002 0.00000 0.00012 0.00012 2.02602 A14 1.89098 -0.00001 0.00000 -0.00008 -0.00008 1.89090 A15 1.89086 0.00000 0.00000 0.00004 0.00004 1.89090 A16 1.89898 0.00001 0.00000 0.00016 0.00016 1.89914 A17 1.89934 -0.00001 0.00000 -0.00020 -0.00020 1.89914 A18 1.84995 0.00000 0.00000 -0.00006 -0.00006 1.84989 A19 1.92811 0.00000 0.00000 -0.00003 -0.00003 1.92808 A20 1.95340 -0.00002 0.00000 -0.00020 -0.00020 1.95320 A21 1.95299 0.00002 0.00000 0.00021 0.00021 1.95320 A22 1.87302 0.00001 0.00000 0.00004 0.00004 1.87305 A23 1.87311 -0.00001 0.00000 -0.00005 -0.00005 1.87305 A24 1.87938 0.00000 0.00000 0.00004 0.00004 1.87942 A25 1.93563 -0.00001 0.00000 -0.00012 -0.00012 1.93551 A26 1.94877 -0.00001 0.00000 -0.00007 -0.00007 1.94870 A27 1.94334 0.00002 0.00000 0.00013 0.00013 1.94347 A28 1.87251 0.00001 0.00000 0.00008 0.00008 1.87259 A29 1.88024 -0.00000 0.00000 -0.00002 -0.00002 1.88022 A30 1.88011 -0.00000 0.00000 0.00000 0.00000 1.88011 D1 -0.93643 0.00000 0.00000 -0.00069 -0.00069 -0.93712 D2 3.12777 -0.00001 0.00000 -0.00077 -0.00077 3.12700 D3 1.09109 -0.00000 0.00000 -0.00080 -0.00080 1.09029 D4 1.16590 0.00000 0.00000 -0.00069 -0.00069 1.16521 D5 -1.05309 -0.00001 0.00000 -0.00077 -0.00077 -1.05386 D6 -3.08976 -0.00000 0.00000 -0.00080 -0.00080 -3.09057 D7 -3.02994 0.00000 0.00000 -0.00070 -0.00070 -3.03063 D8 1.03426 -0.00001 0.00000 -0.00077 -0.00077 1.03348 D9 -1.00242 -0.00000 0.00000 -0.00081 -0.00081 -1.00322 D10 -1.10264 -0.00000 0.00000 -0.00014 -0.00014 -1.10278 D11 1.03899 0.00001 0.00000 0.00009 0.00009 1.03908 D12 3.03854 0.00000 0.00000 0.00000 0.00000 3.03854 D13 1.10300 -0.00001 0.00000 -0.00022 -0.00022 1.10278 D14 -3.03856 -0.00000 0.00000 0.00001 0.00001 -3.03855 D15 -1.03901 -0.00000 0.00000 -0.00008 -0.00008 -1.03909 D16 -3.14155 -0.00000 0.00000 -0.00004 -0.00004 3.14159 D17 -0.99992 0.00001 0.00000 0.00019 0.00019 -0.99973 D18 0.99962 0.00000 0.00000 0.00010 0.00010 0.99973 D19 -1.03383 -0.00000 0.00000 0.00035 0.00035 -1.03348 D20 1.05354 -0.00000 0.00000 0.00032 0.00032 1.05386 D21 -3.12737 -0.00000 0.00000 0.00037 0.00037 -3.12700 D22 3.03020 0.00001 0.00000 0.00043 0.00043 3.03063 D23 -1.16561 0.00000 0.00000 0.00041 0.00041 -1.16521 D24 0.93667 0.00001 0.00000 0.00045 0.00045 0.93712 D25 1.00290 -0.00000 0.00000 0.00032 0.00032 1.00322 D26 3.09028 -0.00000 0.00000 0.00029 0.00029 3.09057 D27 -1.09063 0.00000 0.00000 0.00034 0.00034 -1.09029 D28 -3.14106 -0.00000 0.00000 -0.00054 -0.00054 3.14159 D29 -1.05505 -0.00001 0.00000 -0.00065 -0.00065 -1.05570 D30 1.05629 -0.00000 0.00000 -0.00059 -0.00059 1.05570 D31 1.00470 -0.00000 0.00000 -0.00064 -0.00064 1.00406 D32 3.09071 -0.00000 0.00000 -0.00075 -0.00075 3.08995 D33 -1.08114 -0.00000 0.00000 -0.00070 -0.00070 -1.08184 D34 -1.00351 0.00000 0.00000 -0.00055 -0.00055 -1.00406 D35 1.08250 -0.00000 0.00000 -0.00066 -0.00066 1.08183 D36 -3.08935 0.00000 0.00000 -0.00061 -0.00061 -3.08996 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001477 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-3.393707D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5366 -DE/DX = 0.0 ! ! R2 R(1,11) 1.097 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5458 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5366 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5345 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0992 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,16) 1.0967 -DE/DX = 0.0 ! ! R16 R(5,17) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.3548 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.6517 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.8965 -DE/DX = 0.0 ! ! A4 A(11,1,12) 107.7219 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.7276 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5187 -DE/DX = 0.0 ! ! A8 A(1,2,5) 111.0727 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.1392 -DE/DX = 0.0 ! ! A10 A(3,2,5) 112.5019 -DE/DX = 0.0 ! ! A11 A(3,2,14) 106.0472 -DE/DX = 0.0 ! ! A12 A(5,2,14) 107.1333 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.0758 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.3451 -DE/DX = 0.0 ! ! A15 A(2,3,10) 108.3382 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.8036 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.824 -DE/DX = 0.0 ! ! A18 A(9,3,10) 105.9943 -DE/DX = 0.0 ! ! A19 A(3,4,6) 110.4726 -DE/DX = 0.0 ! ! A20 A(3,4,7) 111.9216 -DE/DX = 0.0 ! ! A21 A(3,4,8) 111.8978 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.316 -DE/DX = 0.0 ! ! A23 A(6,4,8) 107.3211 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.6807 -DE/DX = 0.0 ! ! A25 A(2,5,15) 110.9034 -DE/DX = 0.0 ! ! A26 A(2,5,16) 111.6564 -DE/DX = 0.0 ! ! A27 A(2,5,17) 111.3452 -DE/DX = 0.0 ! ! A28 A(15,5,16) 107.287 -DE/DX = 0.0 ! ! A29 A(15,5,17) 107.7301 -DE/DX = 0.0 ! ! A30 A(16,5,17) 107.7223 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -53.6534 -DE/DX = 0.0 ! ! D2 D(11,1,2,5) 179.2078 -DE/DX = 0.0 ! ! D3 D(11,1,2,14) 62.5149 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 66.8013 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -60.3374 -DE/DX = 0.0 ! ! D6 D(12,1,2,14) -177.0304 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -173.6026 -DE/DX = 0.0 ! ! D8 D(13,1,2,5) 59.2587 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) -57.4343 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -63.1767 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) 59.5298 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 174.0954 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 63.1971 -DE/DX = 0.0 ! ! D14 D(5,2,3,9) -174.0964 -DE/DX = 0.0 ! ! D15 D(5,2,3,10) -59.5308 -DE/DX = 0.0 ! ! D16 D(14,2,3,4) 180.0022 -DE/DX = 0.0 ! ! D17 D(14,2,3,9) -57.2913 -DE/DX = 0.0 ! ! D18 D(14,2,3,10) 57.2743 -DE/DX = 0.0 ! ! D19 D(1,2,5,15) -59.2344 -DE/DX = 0.0 ! ! D20 D(1,2,5,16) 60.3632 -DE/DX = 0.0 ! ! D21 D(1,2,5,17) -179.1849 -DE/DX = 0.0 ! ! D22 D(3,2,5,15) 173.6177 -DE/DX = 0.0 ! ! D23 D(3,2,5,16) -66.7847 -DE/DX = 0.0 ! ! D24 D(3,2,5,17) 53.6671 -DE/DX = 0.0 ! ! D25 D(14,2,5,15) 57.4622 -DE/DX = 0.0 ! ! D26 D(14,2,5,16) 177.0597 -DE/DX = 0.0 ! ! D27 D(14,2,5,17) -62.4884 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 180.0308 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -60.45 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 60.5207 -DE/DX = 0.0 ! ! D31 D(9,3,4,6) 57.5653 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 177.0845 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -61.9447 -DE/DX = 0.0 ! ! D34 D(10,3,4,6) -57.4967 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 62.0225 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) -177.0067 -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 0.338672D-01 0.860818D-01 0.287138D+00 x -0.485594D-02 -0.123426D-01 -0.411704D-01 y 0.297243D-01 0.755515D-01 0.252013D+00 z 0.154879D-01 0.393662D-01 0.131312D+00 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 0.539310D+02 0.799175D+01 0.889203D+01 aniso 0.633219D+01 0.938333D+00 0.104404D+01 xx 0.572339D+02 0.848118D+01 0.943659D+01 yx -0.198307D+00 -0.293860D-01 -0.326963D-01 yy 0.512149D+02 0.758926D+01 0.844419D+01 zx 0.120330D+01 0.178310D+00 0.198397D+00 zy -0.160097D+01 -0.237240D+00 -0.263965D+00 zz 0.533444D+02 0.790482D+01 0.879530D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05268928 0.05583299 0.02118636 6 0.41572058 -2.52260734 1.27170505 6 3.25220857 -3.21113591 1.38732341 6 4.59081061 -3.53279759 -1.16477998 6 -1.18124433 -4.59747651 0.01604713 1 6.58435673 -4.01803661 -0.88111575 1 3.74330107 -5.04551342 -2.29712405 1 4.53323283 -1.79610373 -2.29144255 1 4.23703116 -1.74431092 2.47973770 1 3.45430461 -4.96837406 2.47632496 1 1.06352843 1.54866057 0.92832215 1 0.44363252 0.03131841 -1.99083424 1 -2.05006584 0.59093512 0.15641777 1 -0.21997053 -2.37073023 3.24613886 1 -3.20193381 -4.15822350 0.15033714 1 -0.72732750 -4.79959209 -1.99599484 1 -0.87370092 -6.43737643 0.92024453 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.338672D-01 0.860818D-01 0.287138D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.338672D-01 0.860818D-01 0.287138D+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 0.539310D+02 0.799175D+01 0.889203D+01 aniso 0.633219D+01 0.938333D+00 0.104404D+01 xx 0.573758D+02 0.850222D+01 0.945999D+01 yx -0.862384D+00 -0.127792D+00 -0.142188D+00 yy 0.540264D+02 0.800588D+01 0.890775D+01 zx -0.627257D+00 -0.929498D-01 -0.103421D+00 zy 0.156178D+00 0.231432D-01 0.257503D-01 zz 0.503909D+02 0.746716D+01 0.830834D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H12\BESSELMAN\04-Sep-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C5H12 neopentane 300º\\0,1\C,-0.0265448091,0.0213605386,-0.02480 19717\C,0.0051242713,-0.0196683799,1.5109033315\C,1.4447190549,-0.0081 182313,2.0738826792\C,2.3220248436,-1.2125014743,1.7072352664\C,-0.827 5717742,-1.193431007,2.049526307\H,3.3183857376,-1.1107087782,2.152507 2502\H,1.8966603197,-2.1545076994,2.0714760172\H,2.4568301353,-1.30516 07955,0.6236185874\H,1.9426540946,0.9101693455,1.7317112229\H,1.387229 4125,0.0685284585,3.1688923348\H,0.5551867609,0.8660875775,-0.41391787 51\H,0.3839330447,-0.8965455981,-0.4626654788\H,-1.0544090467,0.126385 3337,-0.3921508059\H,-0.4693924486,0.906184632,1.8699435646\H,-1.87190 70992,-1.1138196733,1.7246973297\H,-0.4473310773,-2.157589898,1.690925 8473\H,-0.8198036192,-1.218418121,3.1462060213\\Version=ES64L-G16RevC. 01\State=1-A\HF=-197.7696869\RMSD=3.844e-09\RMSF=9.047e-06\ZeroPoint=0 .1612809\Thermal=0.1682342\ETot=-197.6014527\HTot=-197.6005085\GTot=-1 97.6382362\Dipole=-0.0048559,0.0297243,0.0154879\DipoleDeriv=0.0650397 ,-0.0150511,-0.0222221,-0.0278323,0.1114219,0.0267012,-0.0048006,0.002 9132,0.0103561,0.1603218,-0.0005373,-0.007784,0.0318311,0.134466,-0.01 41872,0.0111745,-0.026711,0.1684328,0.1397207,-0.005652,0.0047889,-0.0 405738,0.1463784,0.0006186,-0.0156106,0.0141515,0.1208162,0.028662,0.0 598827,-0.000827,0.0234476,0.0602358,-0.0270375,-0.0222676,-0.0129272, 0.1055641,0.0492431,-0.0576007,0.0022509,-0.0360147,0.0709029,0.022761 7,-0.0100306,0.0431081,0.0666529,-0.1667542,0.0179892,-0.0779052,0.001 7645,0.0417287,-0.0111592,-0.0874293,-0.0048683,0.0252181,0.0299972,-0 .0801082,0.0412306,-0.047789,-0.1233781,0.0461945,0.0391569,0.0462047, 0.0252544,0.0643727,0.0058908,0.0175218,0.0151741,0.0233209,-0.0176459 ,0.0440429,-0.0338468,-0.1558858,-0.0710428,-0.068363,0.0215613,-0.066 1889,-0.1549581,0.0447995,0.04011,0.0676518,0.029191,-0.0113718,0.0343 737,0.0068544,0.0378642,0.0212987,-0.0126467,-0.0083946,-0.0376472,-0. 2066867,-0.0074445,-0.1033754,0.0665962,-0.090218,-0.0779339,0.0779491 ,0.0418918,0.0513991,-0.0174459,0.0318825,0.0654285,0.048549,0.0723094 ,-0.0999088,-0.0791913,0.0296692,-0.0421165,0.0019105,-0.1507077,0.025 8611,-0.1032577,0.0177744,0.0588266,0.0062537,-0.0678781,0.0046047,-0. 0083386,-0.0701731,0.0765024,0.0261149,0.070624,-0.1576343,-0.0522724, 0.022667,-0.0500144,-0.0423664,-0.1764845,-0.0181034,-0.049095,0.00775 24,0.0363769,0.0130839,-0.0740446,0.0078533,0.0398565,0.0297481,0.0772 865,0.0358186,0.0456381,-0.1177129,-0.0374983,0.0401978,-0.0649862,0.0 218533,0.0549908,-0.0144238,-0.0101956,-0.0155629,0.0265695,0.0132763, 0.0215461,0.035231,-0.1843825\Polar=57.2338514,-0.1983066,51.2148705,1 .2032954,-1.6009741,53.3443577\Quadrupole=0.0104001,0.0259917,-0.03639 17,-0.0231895,0.01831,0.0482928\PG=C01 [X(C5H12)]\NImag=0\\0.57921031, 0.00381715,0.57572508,-0.00294358,0.00256453,0.46956057,-0.08050873,0. 00182689,0.00078047,0.48548844,0.00073434,-0.08107666,-0.00048332,-0.0 3676616,0.55657967,-0.00117881,-0.00003597,-0.18299599,-0.01746931,0.0 3358709,0.48803872,-0.00096003,-0.00023117,-0.00734830,-0.15774801,0.0 0192591,-0.02898249,0.46825639,0.00014424,0.00025918,0.00034209,-0.002 53494,-0.08214861,-0.00235995,0.03692321,0.53321276,-0.03373578,0.0012 0865,-0.01673973,-0.03160116,-0.00063533,-0.09238858,-0.02875452,-0.02 393013,0.57344483,0.00029198,-0.00090138,-0.00001654,-0.01928735,0.025 51300,0.00738409,-0.11427648,0.04792772,0.01603947,0.54061330,-0.00053 089,0.00023717,0.00044561,0.00509650,0.00249301,0.00326836,0.04475083, -0.15166411,-0.02286910,0.04694975,0.51541478,-0.00037142,0.00147964,0 .00146339,-0.00457597,0.01116008,0.00504344,0.01418022,-0.02165861,-0. 09031708,0.01414113,-0.01700931,0.57079388,-0.00004968,-0.00126754,0.0 0408423,-0.10870209,-0.04202326,0.01868685,-0.02233079,-0.02680214,0.0 1009089,0.00048489,-0.00028602,0.00004732,0.54441803,-0.00110314,-0.00 217067,0.00533229,-0.03988739,-0.14433140,0.02736973,-0.00576958,0.000 11740,-0.00184480,0.00040301,0.00214291,-0.00050254,-0.04325023,0.5129 2225,0.01978651,0.02956385,-0.01792391,0.01862542,0.02657413,-0.091478 75,-0.00419378,-0.00895478,0.00475359,-0.00012295,0.00040788,-0.000632 07,0.02330354,0.02763418,0.56709809,0.00019711,-0.00000835,0.00048020, 0.00022566,0.00362161,0.00217437,-0.01696705,-0.00261525,-0.00768585,- 0.26428365,-0.02563989,-0.09818731,0.00038354,0.00019896,-0.00025482,0 .28690732,-0.00000534,-0.00011090,-0.00060435,0.00123731,-0.00481820,- 0.00239442,0.02678954,0.00250074,0.01245221,-0.02616647,-0.05074168,-0 .01090211,-0.00032143,-0.00070497,-0.00016646,0.02567336,0.05441531,-0 .00008542,-0.00045473,-0.00024333,0.00078028,-0.00147599,-0.00047516,0 .00955821,0.00107615,0.00326694,-0.09849617,-0.01069838,-0.09380330,0. 00000838,-0.00011669,0.00016407,0.10744374,0.01359945,0.09771500,-0.00 006797,0.00000443,-0.00007316,0.00079193,-0.00008898,-0.00055395,0.009 79232,0.01736069,-0.00789498,-0.09096369,-0.08932171,0.03553915,-0.000 74691,-0.00014150,-0.00005853,-0.01162946,-0.02574011,0.01179977,0.097 47163,0.00026736,-0.00000109,-0.00003601,-0.00136169,0.00020040,0.0000 4138,-0.01078342,-0.02273058,0.00917877,-0.08897999,-0.23904393,0.0755 4816,-0.00015482,-0.00048468,-0.00021319,-0.00150355,-0.00243916,0.000 62006,0.09719330,0.26166080,-0.00018469,0.00005960,-0.00006378,0.00026 076,0.00076084,0.00011062,-0.00479997,-0.00790425,0.00289654,0.0353536 6,0.07554405,-0.08110574,0.00006568,0.00062444,0.00057187,-0.00523039, -0.01327304,0.00493253,-0.04011780,-0.08239258,0.08191612,-0.00035775, 0.00059460,-0.00009328,0.00065855,-0.00052943,0.00095417,-0.00211977,0 .00042602,0.02015462,-0.05309186,0.00136797,0.02989681,-0.00023766,0.0 0002470,-0.00006606,0.00499930,-0.00163032,-0.03096317,-0.00210091,0.0 0157258,0.01415144,0.05393281,0.00025595,0.00036666,0.00019557,-0.0006 9461,0.00084451,0.00008216,0.00216810,-0.00145251,-0.02842954,0.001337 29,-0.05164338,-0.01803548,-0.00002349,-0.00002026,0.00005997,0.000406 29,-0.00120530,-0.00400329,-0.00184743,0.00331772,0.02911603,-0.004584 35,0.05314237,-0.00042443,-0.00050750,-0.00066301,-0.00070220,-0.00008 174,-0.00040256,0.00156787,-0.00111980,-0.00649688,0.03026620,-0.01816 312,-0.30636914,0.00017242,-0.00011605,0.00012373,0.00147897,-0.000277 57,-0.01292571,0.00043464,-0.00051237,-0.00994262,-0.03262616,0.021423 02,0.33397784,0.00098340,-0.00048864,0.00141671,-0.01642616,-0.0268977 7,0.01060042,-0.09942505,-0.09504749,0.03642647,0.00838265,0.01832690, -0.00683798,-0.00555432,0.00191945,-0.00355449,0.00095499,-0.00060963, -0.00043359,-0.00189025,0.00391317,0.00128845,0.00061423,-0.00090872,- 0.00006374,0.11297298,0.00032234,-0.00014453,0.00028239,-0.00021546,-0 .00123856,0.00073119,-0.09520319,-0.22288254,0.06685012,-0.01093136,-0 .02437378,0.00890447,-0.00027345,0.00155688,-0.00038780,0.00020407,0.0 0098026,0.00040123,0.00399042,-0.00339451,-0.00189352,-0.00043588,0.00 096042,-0.00047719,0.10112225,0.24472384,-0.00030092,-0.00112581,0.000 98549,-0.00673500,-0.01108389,0.00284559,0.03686390,0.06726498,-0.0776 3519,-0.00399858,-0.00853343,0.00293992,-0.00189514,0.00034031,-0.0008 3880,-0.00025482,0.00062865,0.00006800,0.00092828,-0.00203612,0.000656 68,-0.00075625,0.00015930,0.00058699,-0.03971645,-0.07374028,0.0797432 9,-0.00628382,-0.00019100,-0.00071616,-0.00006170,-0.00186290,-0.03298 774,-0.04948152,-0.00075470,0.01505674,-0.00243592,0.00188711,0.020217 30,0.00151345,0.00055821,-0.00098544,0.00037220,-0.00076067,0.00008205 ,0.00067332,-0.00026155,-0.00074918,-0.00172747,0.00388678,0.00061805, -0.00115811,0.00126637,0.01535542,0.05738269,-0.00001223,0.00043525,0. 00036690,-0.00027285,-0.00098607,-0.00096942,-0.00067755,-0.05144128,- 0.01431668,0.00319901,-0.00298841,-0.02907466,0.00021471,0.00005911,-0 .00099463,-0.00046331,0.00108468,0.00061551,-0.00097575,0.00097606,0.0 0012213,0.00369993,-0.00424803,-0.00153096,-0.00106850,0.00210309,0.02 815671,-0.00386630,0.05417017,-0.00355554,0.00041726,0.00101585,0.0009 0598,-0.00007817,-0.01378062,0.01457047,-0.01469428,-0.29906271,0.0010 0733,-0.00084127,-0.00760503,0.00100977,0.00023338,0.00024937,0.000555 09,-0.00004280,0.00055173,-0.00019581,-0.00042395,0.00050355,0.0009124 5,-0.00134737,0.00134824,0.00086594,0.00015166,-0.01057626,-0.01534270 ,0.01686714,0.32592048,-0.12350303,-0.10694676,0.04733301,-0.00070737, 0.00142013,-0.00049964,0.00061151,0.00076242,-0.00062394,0.00006986,-0 .00003564,0.00002888,0.00049213,0.00056055,0.00012683,0.00000699,-0.00 002851,0.00002055,0.00000790,-0.00003570,0.00004571,-0.00001133,0.0000 2306,0.00005752,0.00031305,-0.00003809,0.00005253,0.00005785,0.0001067 9,0.00011020,0.13001031,-0.10672687,-0.20581598,0.06853294,0.00057147, -0.00046411,-0.00046051,-0.00044761,0.00002084,-0.00023980,0.00022180, 0.00001707,0.00017375,0.00032482,0.00113320,0.00073904,0.00006680,0.00 001730,0.00001252,-0.00005058,0.00013612,-0.00020297,-0.00001410,-0.00 029128,-0.00002802,0.00050226,0.00033278,0.00028253,0.00023542,0.00019 958,-0.00007471,0.11890568,0.22069237,0.04703465,0.06812392,-0.0790836 0,0.01812710,0.02752479,-0.01043260,0.00134315,0.00105038,0.00144481,- 0.00028327,-0.00001660,-0.00002830,-0.00138639,-0.00153545,-0.00713533 ,-0.00005827,0.00004146,0.00003858,0.00011797,-0.00020047,0.00002154,- 0.00005740,0.00012952,-0.00001584,-0.00095860,-0.00071210,-0.00008609, 0.00021319,-0.00044297,0.00038642,-0.05214797,-0.07607803,0.08628418,- 0.08659503,0.08222931,0.03797128,0.00004761,-0.00137744,0.00031622,0.0 0009931,-0.00075453,-0.00006957,-0.00033076,0.00023906,-0.00039204,-0. 00007678,0.00064737,0.00004443,0.00006496,-0.00013398,0.00006948,0.000 01800,-0.00003023,0.00012514,-0.00105690,0.00036850,-0.00083906,-0.000 00552,0.00000903,-0.00007216,0.00002030,0.00015790,0.00017973,0.007592 44,-0.01576192,-0.00827582,0.09042384,0.08188081,-0.23389219,-0.084039 87,-0.00133477,0.00081885,-0.00025690,0.00062381,-0.00022695,-0.000277 70,0.00080966,-0.00018316,-0.00071174,-0.00051417,0.00112864,0.0004275 1,-0.00014269,0.00013800,0.00042034,-0.00000271,-0.00003544,0.00011433 ,0.00000325,0.00018821,0.00102709,0.00007692,0.00006034,-0.00000061,-0 .00022925,0.00013428,-0.00011539,0.01055883,-0.02071516,-0.00957879,-0 .09227886,0.25269216,0.03793052,-0.08369637,-0.08761641,0.01431235,-0. 02999395,-0.01308566,0.00084528,-0.00038054,0.00109352,-0.00015799,0.0 0009777,-0.00028035,-0.00033950,-0.00164528,0.00175327,-0.00001417,0.0 0016803,0.00036837,-0.00007624,0.00013318,-0.00007208,-0.00100745,0.00 032182,0.00021027,-0.00009771,0.00003956,-0.00008035,-0.00005015,0.000 28672,0.00019008,-0.00566555,0.00958542,0.00444334,-0.04183218,0.09312 432,0.09582575,-0.28119762,0.02409309,-0.07930509,0.00001315,-0.000572 11,0.00078435,0.00124093,-0.00019372,-0.00019304,0.00013851,-0.0001484 1,0.00023650,0.00038232,-0.00002539,0.00056067,-0.00001871,-0.00001534 ,-0.00013629,0.00000018,0.00008652,-0.00007667,0.00020727,-0.00015771, -0.00014205,0.00019808,0.00013813,0.00018976,-0.00011401,0.00019172,-0 .00016237,-0.01564317,0.00235229,-0.00493772,-0.01115081,0.00069324,-0 .00324728,0.30454521,0.02387373,-0.05216276,0.00872108,-0.00004643,-0. 00143447,-0.00052637,-0.00011836,0.00018622,-0.00029058,0.00022940,0.0 0010574,-0.00029078,0.00080763,0.00005073,0.00014370,-0.00004484,0.000 06668,0.00022355,-0.00003599,0.00001445,0.00000943,-0.00029779,-0.0000 0028,0.00030259,0.00039479,0.00028051,0.00008607,-0.00001625,0.0003716 0,-0.00018026,-0.02497850,0.00351569,-0.00935450,0.02743848,-0.0021567 4,0.00990577,-0.02633881,0.05096231,-0.07860871,0.00857099,-0.07488069 ,-0.03344261,0.00360311,-0.01097678,0.00244984,0.00041133,-0.00679313, 0.00055803,-0.00051719,-0.00032850,-0.00126527,-0.00053404,0.00135494, -0.00010625,0.00011059,0.00020735,-0.00003300,0.00010161,0.00002436,-0 .00012679,0.00015813,0.00039978,0.00020197,-0.00017554,0.00017288,-0.0 0210580,0.00000770,-0.00101746,0.01106640,-0.00240574,0.00348268,0.012 71486,-0.00010808,0.00409739,0.08716942,-0.00891438,0.08264462,0.00019 233,-0.00047050,-0.00032986,-0.09421078,0.08973773,0.03500824,-0.01833 725,0.02822329,0.00951208,-0.00492893,-0.00255316,-0.00363807,0.006799 56,-0.01773043,-0.00560795,-0.00125819,0.00166698,0.00042132,0.0002062 0,0.00007155,-0.00020559,0.00020430,-0.00028044,0.00020469,0.00089431, -0.00029756,0.00081062,0.00132688,-0.00005533,-0.00024221,-0.00016516, 0.00015571,0.00019066,0.00086786,-0.00044195,-0.00034103,0.00063006,-0 .00055865,0.00019328,0.10770179,-0.00033940,0.00086228,0.00022643,0.08 980333,-0.22308179,-0.06742098,-0.00032867,-0.00054331,-0.00034708,0.0 0009139,0.00140127,0.00049822,0.00970463,-0.02527743,-0.00784260,0.000 11178,-0.00014802,-0.00014912,-0.00031524,0.00023716,-0.00003383,-0.00 008661,0.00005268,-0.00000767,0.00032212,0.00096534,0.00009037,0.00016 682,0.00010123,0.00059692,0.00002628,0.00068499,-0.00054346,-0.0003023 8,0.00142137,0.00050311,-0.00041512,0.00017687,-0.00044178,-0.09502341 ,0.24453712,0.01478520,-0.02976276,-0.01575834,0.03504767,-0.06744834, -0.07473532,-0.00721064,0.01068106,0.00330279,-0.00208621,-0.00052354, -0.00050092,-0.00458203,0.01149928,0.00377072,-0.00048994,0.00045153,0 .00025521,0.00018252,-0.00007318,-0.00005754,-0.00029650,0.00010620,0. 00012849,0.00064815,-0.00017742,0.00020314,0.00041214,0.00053969,0.000 63446,0.00025986,0.00047702,0.00130814,-0.00013755,0.00042624,-0.00715 761,-0.00045887,0.00001473,0.00149141,-0.03655065,0.07241908,0.0865447 2,0.00019255,0.00088007,-0.00092920,-0.01691422,0.00239147,-0.00583822 ,-0.00001974,-0.00350774,0.00240951,0.00044658,-0.00024207,-0.00019408 ,-0.28458900,0.02169551,-0.07460225,-0.00008868,-0.00002411,0.00001388 ,0.00016694,-0.00008067,0.00006301,-0.00006744,0.00002432,0.00010667,- 0.00126613,-0.00009139,-0.00036929,0.00024617,0.00009024,-0.00005027,0 .00047006,-0.00009621,0.00005769,-0.00005959,-0.00003460,0.00003155,0. 00050665,-0.00028844,0.00095036,0.00101156,-0.00025210,-0.00021778,0.3 0953193,0.00008054,0.00075977,-0.00098070,-0.02642380,0.00199365,-0.00 875177,-0.00177183,-0.00445344,0.00299423,0.00025628,-0.00070432,0.000 19514,0.02224151,-0.05014199,0.00648674,0.00004810,0.00035468,-0.00006 302,-0.00004150,0.00060022,-0.00020840,-0.00002978,0.00008453,0.000008 14,-0.00178581,-0.00009056,-0.00043777,0.00032258,-0.00001198,0.000097 27,0.00021913,-0.00006584,-0.00031986,0.00012996,-0.00003251,0.0001321 0,0.00029844,0.00011886,0.00045277,0.00044822,0.00106966,-0.00072347,- 0.02165555,0.05335187,0.00091611,-0.00031559,0.00083709,0.01182012,-0. 00194437,0.00253266,0.00082923,0.00159305,-0.00089733,-0.00000238,0.00 008448,0.00017319,-0.07510389,0.00650997,-0.07350675,0.00000890,0.0000 3323,-0.00001100,-0.00001166,-0.00002573,-0.00015900,-0.00004076,-0.00 001471,0.00002181,0.00046111,0.00010901,0.00059808,0.00022370,0.000169 67,0.00041800,-0.00018250,-0.00014115,0.00015536,0.00005509,0.00000419 ,-0.00005883,-0.00018760,0.00024531,-0.00012156,-0.00054504,-0.0004820 9,0.00021539,0.08216428,-0.00877150,0.07525924,0.00056014,0.00029839,- 0.00084992,0.00806633,-0.01655268,-0.00698300,0.00079199,-0.00002761,- 0.00060748,-0.00069236,0.00014845,0.00001104,-0.08248718,0.08131678,0. 03115178,0.00015086,0.00003340,-0.00004391,-0.00167346,-0.00005298,-0. 00009281,-0.00002091,0.00005936,0.00002107,0.00012076,0.00032597,0.000 12032,-0.00011695,-0.00004896,0.00000035,-0.00004536,0.00006055,-0.000 26368,0.00014278,0.00036649,0.00009645,-0.00006533,0.00011411,0.000128 07,-0.00139574,-0.00351662,0.00135585,-0.01068881,0.02794088,0.0119650 1,0.08772118,0.00067349,0.00093333,-0.00150160,0.00984199,-0.02368124, -0.00878827,0.00121424,0.00017367,0.00010287,0.00010899,-0.00055909,0. 00030461,0.08098730,-0.24632420,-0.07556923,0.00009550,0.00055520,-0.0 0003042,0.00005636,0.00104047,-0.00038239,-0.00009801,0.00004627,0.000 04986,-0.00019438,0.00021177,0.00009726,-0.00006695,0.00001038,0.00004 459,-0.00025278,0.00047672,0.00004916,-0.00031841,0.00044115,0.0011957 8,-0.00002653,-0.00002931,0.00006938,-0.00376297,-0.00328599,0.0024070 6,0.00112126,-0.00182742,-0.00047579,-0.08863624,0.27026782,-0.0009260 4,0.00087430,0.00130999,-0.00550948,0.01073238,0.00340122,0.00001135,- 0.00080598,-0.00000003,0.00008554,-0.00070917,0.00045125,0.03079515,-0 .07564753,-0.07928264,0.00007114,0.00020083,-0.00013378,-0.00007458,0. 00042086,-0.00002481,0.00014642,0.00008332,-0.00011348,-0.00018131,0.0 0004572,0.00001239,0.00005564,-0.00001496,0.00008074,-0.00004718,-0.00 026978,0.00011681,0.00026273,-0.00032650,0.00003812,-0.00002687,0.0000 5986,-0.00005573,0.00133311,0.00247832,-0.00018734,-0.00343383,0.01019 818,0.00330190,-0.03538857,0.08237937,0.08094659,-0.00210415,-0.003238 59,0.00053918,-0.00072526,0.00132656,0.01858443,0.00087326,0.00047054, 0.00147652,-0.00013678,-0.00000879,-0.00010149,-0.04969950,0.00058312, -0.00415292,-0.00001720,0.00003531,-0.00003911,-0.00005577,0.00014013, 0.00010326,0.00017555,-0.00003292,-0.00013046,0.00029110,0.00010782,-0 .00022221,-0.00021335,-0.00021952,-0.00056842,0.00044332,-0.00029950,0 .00128470,-0.00000172,-0.00003402,-0.00038691,0.00032733,-0.00013406,0 .00025623,0.00046122,0.00035321,-0.00066121,0.00112115,-0.00027736,-0. 03236970,-0.00036795,-0.00074287,0.01282676,0.04962872,-0.00333210,-0. 00420395,0.00063603,0.00116061,0.00033101,0.02688467,0.00093575,0.0010 7252,0.00039387,-0.00006811,0.00008989,-0.00007886,0.00063595,-0.04965 552,0.00209170,-0.00000858,0.00005536,0.00002282,-0.00004371,-0.000054 00,-0.00005987,0.00001722,-0.00014231,0.00001129,0.00042308,-0.0000507 5,-0.00014829,-0.00031369,0.00003034,-0.00061001,-0.00026687,0.0001257 1,0.00186301,-0.00026186,0.00021915,0.00022257,0.00003971,-0.00006611, -0.00038886,0.00087091,0.00082655,-0.00031316,0.00007001,-0.00100519,0 .00342202,-0.00182928,0.00155047,-0.02969922,0.00197094,0.05087682,0.0 0186235,0.00303598,0.00079642,-0.00062443,-0.00071732,-0.01122021,-0.0 0092981,-0.00061073,0.00012764,0.00032864,0.00003295,0.00010536,-0.003 69202,0.00239879,-0.30904139,0.00006940,-0.00002522,0.00002451,0.00008 737,-0.00013040,-0.00020823,-0.00018209,-0.00000464,0.00013209,-0.0000 6534,0.00004851,0.00040423,0.00070295,0.00021212,0.00074318,0.00006527 ,0.00009749,-0.00090010,-0.00012058,-0.00012841,0.00033120,-0.00006684 ,-0.00015522,0.00029845,-0.00021359,0.00045613,0.00054260,-0.00016203, -0.00030806,-0.00875825,-0.00062058,0.00004775,-0.00986119,0.00356134, -0.00424971,0.33648370\\-0.00000171,0.00000450,0.00001697,-0.00000082, -0.00000383,-0.00003691,0.00000535,0.00000589,0.00003108,-0.00000589,0 .00000022,0.00000537,0.00001123,0.00000895,0.00000050,-0.00000143,-0.0 0000331,0.00000544,0.00000795,-0.00001162,-0.00000729,-0.00000865,0.00 000712,-0.00000416,0.00001015,-0.00000481,-0.00000803,-0.00000680,0.00 000651,-0.00000724,0.00000236,-0.00000109,-0.00000285,-0.00000254,-0.0 0000057,0.00000191,-0.00000002,0.00000525,0.00000015,-0.00000817,-0.00 000361,0.00000178,-0.00000297,-0.00000841,0.00000104,-0.00000656,-0.00 000638,-0.00000168,0.00000853,0.00000520,0.00000391\\\@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 8 minutes 58.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Sep 4 05:09:32 2020.