Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535867/Gau-17834.inp" -scrdir="/scratch/webmo-13362/535867/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17835. 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 21-Oct-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; ------------------------------ C6H12 3-methyl-2-pentene Cs C1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 C 8 B8 3 A7 2 D6 0 H 9 B9 8 A8 3 D7 0 H 9 B10 8 A9 3 D8 0 H 9 B11 8 A10 3 D9 0 H 8 B12 9 A11 10 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53611 B2 1.53379 B3 1.50986 B4 1.09281 B5 1.09914 B6 1.09787 B7 1.34138 B8 1.51215 B9 1.09698 B10 1.10174 B11 1.09946 B12 1.09155 B13 1.10184 B14 1.10204 B15 1.09595 B16 1.09855 B17 1.09744 A1 116.79868 A2 118.50693 A3 111.88988 A4 111.48247 A5 111.68994 A6 119.25483 A7 126.9136 A8 110.63099 A9 112.2859 A10 112.36108 A11 115.62626 A12 107.9808 A13 108.73207 A14 109.92517 A15 112.11758 A16 112.06768 D1 5.22975 D2 179.59418 D3 -60.03755 D4 58.74144 D5 -175.37492 D6 -178.7003 D7 174.2683 D8 -66.16891 D9 54.5017 D10 -5.7167 D11 122.52181 D12 -123.62317 D13 179.77875 D14 -60.72905 D15 60.54396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 estimate D2E/DX2 ! ! R2 R(1,16) 1.096 estimate D2E/DX2 ! ! R3 R(1,17) 1.0986 estimate D2E/DX2 ! ! R4 R(1,18) 1.0974 estimate D2E/DX2 ! ! R5 R(2,3) 1.5338 estimate D2E/DX2 ! ! R6 R(2,14) 1.1018 estimate D2E/DX2 ! ! R7 R(2,15) 1.102 estimate D2E/DX2 ! ! R8 R(3,4) 1.5099 estimate D2E/DX2 ! ! R9 R(3,8) 1.3414 estimate D2E/DX2 ! ! R10 R(4,5) 1.0928 estimate D2E/DX2 ! ! R11 R(4,6) 1.0991 estimate D2E/DX2 ! ! R12 R(4,7) 1.0979 estimate D2E/DX2 ! ! R13 R(8,9) 1.5121 estimate D2E/DX2 ! ! R14 R(8,13) 1.0915 estimate D2E/DX2 ! ! R15 R(9,10) 1.097 estimate D2E/DX2 ! ! R16 R(9,11) 1.1017 estimate D2E/DX2 ! ! R17 R(9,12) 1.0995 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.9252 estimate D2E/DX2 ! ! A2 A(2,1,17) 112.1176 estimate D2E/DX2 ! ! A3 A(2,1,18) 112.0677 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.4855 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.3063 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.7118 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.7987 estimate D2E/DX2 ! ! A8 A(1,2,14) 107.9808 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.7321 estimate D2E/DX2 ! ! A10 A(3,2,14) 108.4974 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.8618 estimate D2E/DX2 ! ! A12 A(14,2,15) 105.3764 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.5069 estimate D2E/DX2 ! ! A14 A(2,3,8) 119.2548 estimate D2E/DX2 ! ! A15 A(4,3,8) 122.2353 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.8899 estimate D2E/DX2 ! ! A17 A(3,4,6) 111.4825 estimate D2E/DX2 ! ! A18 A(3,4,7) 111.6899 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.4566 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.7207 estimate D2E/DX2 ! ! A21 A(6,4,7) 106.3152 estimate D2E/DX2 ! ! A22 A(3,8,9) 126.9136 estimate D2E/DX2 ! ! A23 A(3,8,13) 117.4601 estimate D2E/DX2 ! ! A24 A(9,8,13) 115.6263 estimate D2E/DX2 ! ! A25 A(8,9,10) 110.631 estimate D2E/DX2 ! ! A26 A(8,9,11) 112.2859 estimate D2E/DX2 ! ! A27 A(8,9,12) 112.3611 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.0751 estimate D2E/DX2 ! ! A29 A(10,9,12) 107.1961 estimate D2E/DX2 ! ! A30 A(11,9,12) 106.9916 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.7787 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -57.6994 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 56.1556 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -60.7291 estimate D2E/DX2 ! ! D5 D(17,1,2,14) 61.7928 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 175.6478 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 60.544 estimate D2E/DX2 ! ! D8 D(18,1,2,14) -176.9342 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -63.0792 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 5.2298 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -175.3749 estimate D2E/DX2 ! ! D12 D(14,2,3,4) -117.0237 estimate D2E/DX2 ! ! D13 D(14,2,3,8) 62.3717 estimate D2E/DX2 ! ! D14 D(15,2,3,4) 128.7865 estimate D2E/DX2 ! ! D15 D(15,2,3,8) -51.8182 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 179.5942 estimate D2E/DX2 ! ! D17 D(2,3,4,6) -60.0375 estimate D2E/DX2 ! ! D18 D(2,3,4,7) 58.7414 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 0.2179 estimate D2E/DX2 ! ! D20 D(8,3,4,6) 120.5861 estimate D2E/DX2 ! ! D21 D(8,3,4,7) -120.6349 estimate D2E/DX2 ! ! D22 D(2,3,8,9) -178.7003 estimate D2E/DX2 ! ! D23 D(2,3,8,13) 1.2845 estimate D2E/DX2 ! ! D24 D(4,3,8,9) 0.6715 estimate D2E/DX2 ! ! D25 D(4,3,8,13) -179.3437 estimate D2E/DX2 ! ! D26 D(3,8,9,10) 174.2683 estimate D2E/DX2 ! ! D27 D(3,8,9,11) -66.1689 estimate D2E/DX2 ! ! D28 D(3,8,9,12) 54.5017 estimate D2E/DX2 ! ! D29 D(13,8,9,10) -5.7167 estimate D2E/DX2 ! ! D30 D(13,8,9,11) 113.8461 estimate D2E/DX2 ! ! D31 D(13,8,9,12) -125.4833 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= 88 maximum allowed number of steps= 108. 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 1.536115 3 6 0 1.369052 0.000000 2.227633 4 6 0 2.607966 0.120938 1.373153 5 1 0 3.520054 0.116613 1.975068 6 1 0 2.683461 -0.707002 0.654176 7 1 0 2.603291 1.044889 0.780177 8 6 0 1.428255 -0.094367 3.564383 9 6 0 2.674078 -0.083296 4.421347 10 1 0 2.410666 -0.073886 5.486195 11 1 0 3.305498 -0.970149 4.252115 12 1 0 3.302677 0.799119 4.234188 13 1 0 0.484523 -0.189577 4.104550 14 1 0 -0.563443 0.883686 1.876252 15 1 0 -0.577907 -0.869057 1.890027 16 1 0 -1.030338 -0.003979 -0.373492 17 1 0 0.497600 0.887767 -0.413614 18 1 0 0.500138 -0.885575 -0.412311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536115 0.000000 3 C 2.614699 1.533786 0.000000 4 C 2.949858 2.615850 1.509858 0.000000 5 H 4.037979 3.549234 2.168916 1.092805 0.000000 6 H 2.851098 2.911809 2.168707 1.099142 1.767197 7 H 2.911631 2.905230 2.170315 1.097875 1.769156 8 C 3.841047 2.482476 1.341384 2.497912 2.635538 9 C 5.167779 3.934742 2.553902 3.055743 2.596136 10 H 5.992921 4.628164 3.421790 4.122377 3.687146 11 H 5.472476 4.386818 2.964716 3.156809 2.532199 12 H 5.429053 4.338878 2.898924 3.021270 2.369956 13 H 4.137394 2.620603 2.083542 3.473609 3.720604 14 H 2.149114 1.101845 2.153812 3.300413 4.156093 15 H 2.159036 1.102039 2.158677 3.375950 4.215692 16 H 1.095951 2.169840 3.538776 4.037775 5.122142 17 H 1.098550 2.199358 2.919545 2.869531 3.928830 18 H 1.097443 2.197895 2.916943 2.940050 3.977921 6 7 8 9 10 6 H 0.000000 7 H 1.758245 0.000000 8 C 3.228029 3.229616 0.000000 9 C 3.818465 3.812601 1.512146 0.000000 10 H 4.880949 4.841009 2.158451 1.096985 0.000000 11 H 3.660785 4.075270 2.182662 1.101744 1.768323 12 H 3.932978 3.532666 2.181838 1.099464 1.767864 13 H 4.124093 4.130925 1.091547 2.214906 2.373258 14 H 3.816562 3.354932 2.788052 4.230142 4.774301 15 H 3.491434 3.874917 2.725490 4.195284 4.743025 16 H 3.916969 3.954028 4.643243 6.059659 6.795684 17 H 2.908858 2.425646 4.201805 5.390442 6.276332 18 H 2.436429 3.093861 4.159508 5.360403 6.253105 11 12 13 14 15 11 H 0.000000 12 H 1.769361 0.000000 13 H 2.930695 2.989367 0.000000 14 H 4.904094 4.529227 2.686156 0.000000 15 H 4.546484 4.830821 2.548443 1.752857 0.000000 16 H 6.413205 6.375790 4.730973 2.463186 2.465070 17 H 5.753709 5.429399 4.644851 2.523750 3.090293 18 H 5.443719 5.681758 4.570196 3.082046 2.542285 16 17 18 16 H 0.000000 17 H 1.769580 0.000000 18 H 1.766656 1.773345 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.540107 -0.017505 0.042847 2 6 0 1.240924 -0.832558 -0.043531 3 6 0 -0.073906 -0.043462 -0.011123 4 6 0 -0.009405 1.464996 -0.019142 5 1 0 -1.004886 1.915460 -0.001180 6 1 0 0.541988 1.848940 0.850724 7 1 0 0.512944 1.844073 -0.907275 8 6 0 -1.237915 -0.709728 0.010882 9 6 0 -2.626747 -0.111650 0.016530 10 1 0 -3.386715 -0.898377 -0.066446 11 1 0 -2.837893 0.445658 0.943172 12 1 0 -2.786105 0.583757 -0.820031 13 1 0 -1.193462 -1.800261 0.026293 14 1 0 1.271216 -1.423383 -0.973084 15 1 0 1.232485 -1.572650 0.772976 16 1 0 3.405283 -0.689632 0.014162 17 1 0 2.642229 0.687839 -0.793139 18 1 0 2.604572 0.558020 0.975046 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4753699 1.9236211 1.5910256 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.8637180132 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.18D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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) = -235.848605772 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18087 -10.18012 -10.17415 -10.17398 -10.17352 Alpha occ. eigenvalues -- -10.16722 -0.80536 -0.74368 -0.70375 -0.65918 Alpha occ. eigenvalues -- -0.59378 -0.50476 -0.46270 -0.44532 -0.41181 Alpha occ. eigenvalues -- -0.40417 -0.39252 -0.38955 -0.37120 -0.35079 Alpha occ. eigenvalues -- -0.34829 -0.33745 -0.31383 -0.21832 Alpha virt. eigenvalues -- 0.02918 0.08897 0.12347 0.12898 0.14377 Alpha virt. eigenvalues -- 0.14510 0.16677 0.16918 0.18346 0.18648 Alpha virt. eigenvalues -- 0.20226 0.20475 0.22022 0.25194 0.26475 Alpha virt. eigenvalues -- 0.28065 0.34149 0.39840 0.49372 0.50441 Alpha virt. eigenvalues -- 0.53459 0.55498 0.56635 0.57924 0.60956 Alpha virt. eigenvalues -- 0.63220 0.63973 0.68740 0.69303 0.72489 Alpha virt. eigenvalues -- 0.76994 0.77576 0.79608 0.82809 0.83311 Alpha virt. eigenvalues -- 0.86593 0.88010 0.88373 0.89032 0.90739 Alpha virt. eigenvalues -- 0.91530 0.92274 0.94162 0.95543 0.95974 Alpha virt. eigenvalues -- 0.96408 1.00389 1.04363 1.14586 1.20626 Alpha virt. eigenvalues -- 1.25567 1.39215 1.40878 1.41996 1.44799 Alpha virt. eigenvalues -- 1.52540 1.62359 1.66126 1.79161 1.83553 Alpha virt. eigenvalues -- 1.85440 1.87651 1.94465 1.95708 1.95942 Alpha virt. eigenvalues -- 2.00727 2.03969 2.10267 2.14688 2.18989 Alpha virt. eigenvalues -- 2.20264 2.25436 2.28019 2.31815 2.32462 Alpha virt. eigenvalues -- 2.38595 2.42885 2.45399 2.51081 2.54496 Alpha virt. eigenvalues -- 2.62152 2.68365 2.90707 3.03497 4.09896 Alpha virt. eigenvalues -- 4.16810 4.26110 4.30716 4.37730 4.59530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079945 0.358575 -0.033955 -0.007778 0.000190 0.001835 2 C 0.358575 5.069887 0.371903 -0.078628 0.005286 -0.003248 3 C -0.033955 0.371903 4.613724 0.393549 -0.022799 -0.028721 4 C -0.007778 -0.078628 0.393549 5.176469 0.364048 0.363972 5 H 0.000190 0.005286 -0.022799 0.364048 0.564855 -0.030193 6 H 0.001835 -0.003248 -0.028721 0.363972 -0.030193 0.576698 7 H 0.000019 -0.001475 -0.030908 0.364597 -0.029908 -0.036886 8 C 0.003157 -0.040515 0.702681 -0.058400 -0.013289 0.000929 9 C -0.000153 0.005800 -0.024130 -0.016710 0.007329 0.000280 10 H 0.000001 -0.000133 0.002868 0.000448 -0.000078 -0.000009 11 H 0.000004 -0.000048 -0.007257 0.000709 0.000766 0.000449 12 H 0.000002 -0.000046 -0.007653 0.000700 0.001669 -0.000235 13 H 0.000234 -0.013596 -0.041719 0.007836 0.000050 -0.000178 14 H -0.040912 0.369038 -0.033524 0.003230 -0.000133 -0.000094 15 H -0.038406 0.369765 -0.033594 0.003868 -0.000129 0.000138 16 H 0.371772 -0.026620 0.003444 0.000263 -0.000006 -0.000011 17 H 0.377551 -0.032461 -0.004439 0.001464 -0.000024 0.000098 18 H 0.377181 -0.033700 -0.003140 0.000385 -0.000036 0.001347 7 8 9 10 11 12 1 C 0.000019 0.003157 -0.000153 0.000001 0.000004 0.000002 2 C -0.001475 -0.040515 0.005800 -0.000133 -0.000048 -0.000046 3 C -0.030908 0.702681 -0.024130 0.002868 -0.007257 -0.007653 4 C 0.364597 -0.058400 -0.016710 0.000448 0.000709 0.000700 5 H -0.029908 -0.013289 0.007329 -0.000078 0.000766 0.001669 6 H -0.036886 0.000929 0.000280 -0.000009 0.000449 -0.000235 7 H 0.578541 0.000675 0.000242 -0.000004 -0.000187 0.000540 8 C 0.000675 4.959911 0.349715 -0.022482 -0.032015 -0.031995 9 C 0.000242 0.349715 5.114424 0.368539 0.371290 0.372211 10 H -0.000004 -0.022482 0.368539 0.572723 -0.031517 -0.030312 11 H -0.000187 -0.032015 0.371290 -0.031517 0.573916 -0.034515 12 H 0.000540 -0.031995 0.372211 -0.030312 -0.034515 0.570979 13 H -0.000181 0.362583 -0.062416 -0.005798 0.003456 0.003808 14 H 0.000443 -0.008639 -0.000094 0.000004 -0.000019 0.000052 15 H -0.000081 -0.007959 -0.000039 -0.000005 0.000047 -0.000016 16 H -0.000017 -0.000080 0.000002 -0.000000 -0.000000 0.000000 17 H 0.001456 0.000121 0.000001 0.000000 0.000000 -0.000002 18 H 0.000275 0.000133 -0.000001 0.000000 -0.000002 0.000001 13 14 15 16 17 18 1 C 0.000234 -0.040912 -0.038406 0.371772 0.377551 0.377181 2 C -0.013596 0.369038 0.369765 -0.026620 -0.032461 -0.033700 3 C -0.041719 -0.033524 -0.033594 0.003444 -0.004439 -0.003140 4 C 0.007836 0.003230 0.003868 0.000263 0.001464 0.000385 5 H 0.000050 -0.000133 -0.000129 -0.000006 -0.000024 -0.000036 6 H -0.000178 -0.000094 0.000138 -0.000011 0.000098 0.001347 7 H -0.000181 0.000443 -0.000081 -0.000017 0.001456 0.000275 8 C 0.362583 -0.008639 -0.007959 -0.000080 0.000121 0.000133 9 C -0.062416 -0.000094 -0.000039 0.000002 0.000001 -0.000001 10 H -0.005798 0.000004 -0.000005 -0.000000 0.000000 0.000000 11 H 0.003456 -0.000019 0.000047 -0.000000 0.000000 -0.000002 12 H 0.003808 0.000052 -0.000016 0.000000 -0.000002 0.000001 13 H 0.627020 0.002541 0.003980 -0.000012 0.000002 0.000005 14 H 0.002541 0.598918 -0.036599 -0.002996 -0.004716 0.005235 15 H 0.003980 -0.036599 0.594623 -0.003126 0.005020 -0.004437 16 H -0.000012 -0.002996 -0.003126 0.576001 -0.030970 -0.031042 17 H 0.000002 -0.004716 0.005020 -0.030970 0.575384 -0.033647 18 H 0.000005 0.005235 -0.004437 -0.031042 -0.033647 0.575958 Mulliken charges: 1 1 C -0.449262 2 C -0.319784 3 C 0.183670 4 C -0.520020 5 H 0.152402 6 H 0.153830 7 H 0.152859 8 C -0.164534 9 C -0.486290 10 H 0.145754 11 H 0.154921 12 H 0.154813 13 H 0.112387 14 H 0.148266 15 H 0.146949 16 H 0.143397 17 H 0.145160 18 H 0.145485 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015221 2 C -0.024570 3 C 0.183670 4 C -0.060930 8 C -0.052147 9 C -0.030802 Electronic spatial extent (au): = 818.3340 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1921 Y= 0.1487 Z= -0.0148 Tot= 0.2434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8520 YY= -38.7909 ZZ= -40.3119 XY= -0.2490 XZ= -0.0637 YZ= -0.0297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4663 YY= 0.5274 ZZ= -0.9937 XY= -0.2490 XZ= -0.0637 YZ= -0.0297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6361 YYY= -1.8272 ZZZ= 0.0409 XYY= -0.5891 XXY= -1.3831 XXZ= -0.0786 XZZ= 1.5610 YZZ= 1.4920 YYZ= -0.0101 XYZ= -0.0496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -821.7318 YYYY= -241.1598 ZZZZ= -68.7903 XXXY= -1.7430 XXXZ= -0.2992 YYYX= 0.9481 YYYZ= -0.4533 ZZZX= -0.3309 ZZZY= 0.2904 XXYY= -171.5973 XXZZ= -147.5285 YYZZ= -49.9890 XXYZ= 0.1185 YYXZ= 0.1657 ZZXY= -0.7360 N-N= 2.358637180132D+02 E-N=-1.016262985300D+03 KE= 2.333914322352D+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 0.000672484 -0.000602201 -0.000144733 2 6 -0.001062591 0.000807047 0.000364631 3 6 -0.000351689 -0.000291803 0.000229638 4 6 0.000020018 -0.000369813 -0.000144480 5 1 -0.000076780 0.000168077 -0.000080857 6 1 -0.000187780 0.000530205 0.000413898 7 1 0.000070117 0.000325504 -0.000125160 8 6 -0.000003734 -0.000381985 -0.000209350 9 6 0.001080946 -0.000654865 0.000712663 10 1 0.000546272 -0.000015244 -0.001528459 11 1 -0.001110517 0.001607136 0.000553711 12 1 -0.000611282 -0.001172426 0.000297223 13 1 0.000193121 0.000033539 -0.000131566 14 1 0.000661295 -0.001299751 -0.000561625 15 1 0.001231654 0.001877049 -0.000904783 16 1 0.000192131 0.000236654 -0.000061896 17 1 -0.000918279 -0.001607170 0.000883726 18 1 -0.000345385 0.000810047 0.000437419 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877049 RMS 0.000724445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416692 RMS 0.000592827 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00319 0.00605 0.00636 0.01098 Eigenvalues --- 0.01526 0.02864 0.03517 0.05240 0.05267 Eigenvalues --- 0.05534 0.06888 0.06966 0.07082 0.07094 Eigenvalues --- 0.09940 0.13249 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21982 0.22000 0.24998 Eigenvalues --- 0.24999 0.28866 0.29077 0.31136 0.31365 Eigenvalues --- 0.33458 0.33479 0.33490 0.33741 0.33777 Eigenvalues --- 0.33843 0.33918 0.33966 0.34018 0.34134 Eigenvalues --- 0.34490 0.34634 0.56896 RFO step: Lambda=-4.37665211D-04 EMin= 2.88221027D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07889774 RMS(Int)= 0.00225145 Iteration 2 RMS(Cart)= 0.00324623 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000783 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90284 -0.00112 0.00000 -0.00386 -0.00386 2.89898 R2 2.07105 -0.00016 0.00000 -0.00047 -0.00047 2.07058 R3 2.07596 -0.00205 0.00000 -0.00604 -0.00604 2.06992 R4 2.07387 -0.00098 0.00000 -0.00287 -0.00287 2.07100 R5 2.89844 -0.00039 0.00000 -0.00134 -0.00134 2.89710 R6 2.08218 -0.00155 0.00000 -0.00463 -0.00463 2.07755 R7 2.08255 -0.00242 0.00000 -0.00721 -0.00721 2.07534 R8 2.85322 -0.00013 0.00000 -0.00040 -0.00040 2.85281 R9 2.53485 -0.00026 0.00000 -0.00046 -0.00046 2.53439 R10 2.06510 -0.00011 0.00000 -0.00032 -0.00032 2.06479 R11 2.07708 -0.00068 0.00000 -0.00202 -0.00202 2.07506 R12 2.07468 0.00034 0.00000 0.00100 0.00100 2.07569 R13 2.85754 -0.00006 0.00000 -0.00019 -0.00019 2.85735 R14 2.06273 -0.00024 0.00000 -0.00068 -0.00068 2.06205 R15 2.07300 -0.00162 0.00000 -0.00474 -0.00474 2.06826 R16 2.08199 -0.00201 0.00000 -0.00601 -0.00601 2.07599 R17 2.07769 -0.00134 0.00000 -0.00397 -0.00397 2.07372 A1 1.91856 0.00025 0.00000 0.00197 0.00197 1.92053 A2 1.95682 -0.00024 0.00000 -0.00222 -0.00222 1.95460 A3 1.95595 -0.00008 0.00000 -0.00019 -0.00019 1.95576 A4 1.87598 -0.00008 0.00000 -0.00106 -0.00106 1.87492 A5 1.87285 0.00006 0.00000 0.00178 0.00177 1.87462 A6 1.87993 0.00009 0.00000 -0.00019 -0.00019 1.87974 A7 2.03852 0.00033 0.00000 0.00163 0.00160 2.04012 A8 1.88462 0.00026 0.00000 0.00614 0.00611 1.89074 A9 1.89773 -0.00064 0.00000 -0.00863 -0.00864 1.88909 A10 1.89364 -0.00002 0.00000 0.00499 0.00496 1.89860 A11 1.90000 0.00000 0.00000 -0.00373 -0.00375 1.89625 A12 1.83917 0.00004 0.00000 -0.00045 -0.00042 1.83874 A13 2.06834 -0.00018 0.00000 -0.00071 -0.00071 2.06763 A14 2.08139 -0.00002 0.00000 -0.00006 -0.00006 2.08133 A15 2.13341 0.00020 0.00000 0.00080 0.00080 2.13421 A16 1.95285 0.00008 0.00000 0.00060 0.00060 1.95344 A17 1.94574 -0.00013 0.00000 -0.00056 -0.00056 1.94517 A18 1.94936 0.00001 0.00000 -0.00024 -0.00024 1.94912 A19 1.87547 0.00012 0.00000 0.00138 0.00138 1.87685 A20 1.88008 -0.00012 0.00000 -0.00121 -0.00121 1.87887 A21 1.85555 0.00003 0.00000 0.00005 0.00005 1.85560 A22 2.21506 0.00028 0.00000 0.00127 0.00126 2.21632 A23 2.05007 -0.00016 0.00000 -0.00075 -0.00075 2.04931 A24 2.01806 -0.00012 0.00000 -0.00051 -0.00052 2.01754 A25 1.93087 0.00013 0.00000 0.00066 0.00066 1.93153 A26 1.95976 0.00018 0.00000 0.00102 0.00102 1.96078 A27 1.96107 0.00020 0.00000 0.00151 0.00151 1.96258 A28 1.86881 -0.00024 0.00000 -0.00193 -0.00193 1.86688 A29 1.87093 -0.00015 0.00000 -0.00077 -0.00077 1.87016 A30 1.86736 -0.00017 0.00000 -0.00076 -0.00076 1.86660 D1 3.13773 -0.00012 0.00000 0.00187 0.00187 3.13960 D2 -1.00705 0.00031 0.00000 0.01458 0.01460 -0.99245 D3 0.98010 0.00016 0.00000 0.01286 0.01285 0.99295 D4 -1.05992 -0.00020 0.00000 0.00042 0.00042 -1.05950 D5 1.07849 0.00022 0.00000 0.01314 0.01315 1.09164 D6 3.06563 0.00008 0.00000 0.01141 0.01140 3.07703 D7 1.05669 -0.00030 0.00000 -0.00156 -0.00156 1.05513 D8 -3.08808 0.00012 0.00000 0.01116 0.01117 -3.07692 D9 -1.10094 -0.00002 0.00000 0.00943 0.00942 -1.09152 D10 0.09128 0.00081 0.00000 0.12850 0.12851 0.21978 D11 -3.06087 0.00085 0.00000 0.13144 0.13145 -2.92942 D12 -2.04245 0.00024 0.00000 0.11514 0.11514 -1.92731 D13 1.08859 0.00028 0.00000 0.11809 0.11808 1.20667 D14 2.24775 0.00021 0.00000 0.11499 0.11500 2.36275 D15 -0.90440 0.00024 0.00000 0.11793 0.11794 -0.78646 D16 3.13451 -0.00004 0.00000 0.00214 0.00214 3.13665 D17 -1.04785 0.00008 0.00000 0.00393 0.00393 -1.04392 D18 1.02523 0.00005 0.00000 0.00345 0.00345 1.02869 D19 0.00380 -0.00008 0.00000 -0.00088 -0.00088 0.00292 D20 2.10462 0.00005 0.00000 0.00090 0.00090 2.10553 D21 -2.10548 0.00001 0.00000 0.00043 0.00043 -2.10505 D22 -3.11891 -0.00027 0.00000 -0.01139 -0.01139 -3.13030 D23 0.02242 -0.00020 0.00000 -0.00655 -0.00655 0.01587 D24 0.01172 -0.00024 0.00000 -0.00835 -0.00834 0.00338 D25 -3.13014 -0.00016 0.00000 -0.00351 -0.00351 -3.13364 D26 3.04156 0.00000 0.00000 -0.00867 -0.00867 3.03288 D27 -1.15487 -0.00009 0.00000 -0.01000 -0.01000 -1.16486 D28 0.95123 -0.00003 0.00000 -0.00916 -0.00916 0.94207 D29 -0.09978 -0.00007 0.00000 -0.01344 -0.01344 -0.11321 D30 1.98699 -0.00016 0.00000 -0.01476 -0.01476 1.97223 D31 -2.19010 -0.00011 0.00000 -0.01392 -0.01392 -2.20402 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.255609 0.001800 NO RMS Displacement 0.078940 0.001200 NO Predicted change in Energy=-2.386959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002155 -0.070641 0.004868 2 6 0 0.002665 0.052793 1.533960 3 6 0 1.370344 0.038217 2.226467 4 6 0 2.608527 0.196298 1.377385 5 1 0 3.520760 0.175475 1.978430 6 1 0 2.687057 -0.603444 0.629046 7 1 0 2.599309 1.141943 0.818667 8 6 0 1.428849 -0.104583 3.558701 9 6 0 2.673311 -0.129038 4.417188 10 1 0 2.409643 -0.148309 5.479254 11 1 0 3.295718 -1.013710 4.225334 12 1 0 3.309759 0.750558 4.257652 13 1 0 0.484819 -0.220543 4.093539 14 1 0 -0.522869 0.978812 1.807758 15 1 0 -0.608449 -0.761164 1.946399 16 1 0 -1.031447 -0.049917 -0.370221 17 1 0 0.538377 0.752505 -0.474771 18 1 0 0.451352 -1.009129 -0.333693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534073 0.000000 3 C 2.613638 1.533077 0.000000 4 C 2.961540 2.614504 1.509645 0.000000 5 H 4.045547 3.548183 2.169021 1.092638 0.000000 6 H 2.811644 2.907831 2.167306 1.098074 1.767091 7 H 2.983327 2.905246 2.170361 1.098406 1.768667 8 C 3.831273 2.481602 1.341142 2.498061 2.636623 9 C 5.160435 3.934262 2.554399 3.057849 2.599700 10 H 5.982617 4.625942 3.419877 4.121121 3.687166 11 H 5.438536 4.384647 2.968010 3.169726 2.552133 12 H 5.452460 4.340766 2.897322 3.015770 2.360106 13 H 4.120296 2.618899 2.082563 3.472950 3.721217 14 H 2.150095 1.099392 2.155062 3.256255 4.126187 15 H 2.148012 1.098222 2.152457 3.404327 4.234228 16 H 1.095703 2.169295 3.538242 4.045264 5.127334 17 H 1.095353 2.193532 2.915315 2.832909 3.904583 18 H 1.095925 2.194795 2.914772 3.005703 4.021252 6 7 8 9 10 6 H 0.000000 7 H 1.757849 0.000000 8 C 3.227201 3.229797 0.000000 9 C 3.817757 3.817096 1.512046 0.000000 10 H 4.879408 4.839607 2.156941 1.094476 0.000000 11 H 3.670432 4.091114 2.180851 1.098564 1.762488 12 H 3.922737 3.533348 2.181197 1.097364 1.763655 13 H 4.123006 4.129434 1.091188 2.214186 2.372841 14 H 3.767828 3.279163 2.837032 4.272239 4.832175 15 H 3.552556 3.896576 2.679776 4.156240 4.686741 16 H 3.890013 4.002046 4.635998 6.053989 6.787278 17 H 2.770169 2.464160 4.218582 5.409836 6.305832 18 H 2.467757 3.250963 4.113932 5.318132 6.194051 11 12 13 14 15 11 H 0.000000 12 H 1.764620 0.000000 13 H 2.923634 2.991698 0.000000 14 H 4.939274 4.554462 2.771043 0.000000 15 H 4.527675 4.793699 2.469355 1.747587 0.000000 16 H 6.385326 6.395627 4.717343 2.461814 2.459985 17 H 5.728301 5.484195 4.671097 2.527331 3.077087 18 H 5.373562 5.687481 4.497040 3.080070 2.526556 16 17 18 16 H 0.000000 17 H 1.766114 0.000000 18 H 1.766385 1.769415 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.535346 -0.025973 0.118971 2 6 0 1.243689 -0.821259 -0.110212 3 6 0 -0.073049 -0.038695 -0.046012 4 6 0 -0.014758 1.469795 -0.055300 5 1 0 -1.010782 1.916834 -0.011145 6 1 0 0.558799 1.854754 0.798284 7 1 0 0.481723 1.851069 -0.957870 8 6 0 -1.232648 -0.710373 0.007290 9 6 0 -2.623895 -0.120594 0.060904 10 1 0 -3.380415 -0.908059 -0.012940 11 1 0 -2.813046 0.418650 0.999137 12 1 0 -2.811295 0.585985 -0.757530 13 1 0 -1.181942 -1.800333 0.017682 14 1 0 1.312667 -1.318381 -1.088360 15 1 0 1.205269 -1.634289 0.627079 16 1 0 3.403108 -0.691481 0.050756 17 1 0 2.668469 0.764193 -0.627831 18 1 0 2.559337 0.443655 1.108883 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4313852 1.9252426 1.5947588 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.9649488436 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.16D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007778 0.000258 -0.000850 Ang= -0.90 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) = -235.849139303 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0104 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 0.000284761 -0.000106103 -0.000053046 2 6 0.000198797 -0.000230884 0.000384852 3 6 -0.000531108 -0.001149806 -0.000211064 4 6 -0.000228260 0.000596507 -0.000096931 5 1 0.000015479 0.000112058 0.000007807 6 1 -0.000094348 0.000141414 0.000055835 7 1 -0.000077714 0.000301352 -0.000112818 8 6 0.000082243 -0.000943857 0.000000475 9 6 -0.000002788 0.000547413 0.000025091 10 1 -0.000043594 0.000087031 0.000060433 11 1 -0.000161913 -0.000104578 -0.000060566 12 1 0.000105731 -0.000054164 -0.000001622 13 1 0.000075752 -0.000419058 -0.000046651 14 1 0.000200886 0.000728511 -0.000700856 15 1 0.000025543 0.000646070 0.000774019 16 1 -0.000008886 0.000044386 -0.000001902 17 1 0.000045728 -0.000016545 -0.000229975 18 1 0.000113691 -0.000179748 0.000206920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149806 RMS 0.000339686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001080169 RMS 0.000348480 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.34D-04 DEPred=-2.39D-04 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0282D-01 Trust test= 2.24D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- -0.03672 0.00226 0.00325 0.00612 0.00638 Eigenvalues --- 0.01360 0.01591 0.03145 0.05102 0.05272 Eigenvalues --- 0.05441 0.06862 0.06955 0.07081 0.07084 Eigenvalues --- 0.09261 0.10815 0.14464 0.15955 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17725 0.21978 0.22997 Eigenvalues --- 0.24945 0.25071 0.28943 0.29256 0.31135 Eigenvalues --- 0.31363 0.33444 0.33482 0.33669 0.33767 Eigenvalues --- 0.33786 0.33903 0.33941 0.33992 0.34134 Eigenvalues --- 0.34490 0.34633 0.56855 Use linear search instead of GDIIS. RFO step: Lambda=-3.68305255D-02 EMin=-3.67208440D-02 I= 1 Eig= -3.67D-02 Dot1= -1.20D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.20D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.81D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12302121 RMS(Int)= 0.00822305 Iteration 2 RMS(Cart)= 0.01262882 RMS(Int)= 0.00136629 Iteration 3 RMS(Cart)= 0.00009910 RMS(Int)= 0.00136372 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00136372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89898 0.00010 0.00000 0.06833 0.06833 2.96730 R2 2.07058 0.00001 0.00000 0.00829 0.00829 2.07887 R3 2.06992 0.00011 0.00000 0.10613 0.10613 2.17605 R4 2.07100 0.00014 0.00000 0.05376 0.05376 2.12475 R5 2.89710 -0.00093 0.00000 -0.02053 -0.02053 2.87657 R6 2.07755 0.00034 0.00000 0.09180 0.09180 2.16935 R7 2.07534 -0.00020 0.00000 0.11306 0.11306 2.18840 R8 2.85281 -0.00011 0.00000 0.00189 0.00189 2.85470 R9 2.53439 0.00007 0.00000 0.00984 0.00984 2.54423 R10 2.06479 0.00002 0.00000 0.00594 0.00594 2.07072 R11 2.07506 -0.00015 0.00000 0.02804 0.02804 2.10310 R12 2.07569 0.00032 0.00000 -0.00422 -0.00422 2.07147 R13 2.85735 -0.00008 0.00000 -0.00023 -0.00023 2.85712 R14 2.06205 -0.00004 0.00000 0.00971 0.00971 2.07176 R15 2.06826 0.00007 0.00000 0.08253 0.08253 2.15079 R16 2.07599 0.00000 0.00000 0.10115 0.10115 2.17713 R17 2.07372 0.00002 0.00000 0.06749 0.06749 2.14121 A1 1.92053 0.00001 0.00000 -0.02527 -0.02590 1.89463 A2 1.95460 0.00037 0.00000 0.05994 0.06013 2.01472 A3 1.95576 -0.00045 0.00000 -0.03280 -0.03318 1.92258 A4 1.87492 -0.00012 0.00000 0.00961 0.00959 1.88451 A5 1.87462 0.00016 0.00000 -0.00998 -0.01125 1.86337 A6 1.87974 0.00002 0.00000 -0.00206 -0.00171 1.87803 A7 2.04012 -0.00084 0.00000 -0.07807 -0.08088 1.95924 A8 1.89074 0.00012 0.00000 -0.05657 -0.06149 1.82925 A9 1.88909 0.00051 0.00000 0.13591 0.13750 2.02659 A10 1.89860 0.00034 0.00000 -0.02005 -0.02748 1.87112 A11 1.89625 0.00001 0.00000 0.01430 0.01587 1.91212 A12 1.83874 -0.00007 0.00000 0.01374 0.01550 1.85424 A13 2.06763 -0.00095 0.00000 -0.03816 -0.03944 2.02818 A14 2.08133 0.00048 0.00000 0.02588 0.02437 2.10569 A15 2.13421 0.00047 0.00000 0.01161 0.01016 2.14437 A16 1.95344 0.00008 0.00000 -0.00126 -0.00126 1.95218 A17 1.94517 -0.00002 0.00000 0.00963 0.00964 1.95482 A18 1.94912 -0.00017 0.00000 -0.01411 -0.01409 1.93502 A19 1.87685 0.00008 0.00000 -0.00577 -0.00577 1.87108 A20 1.87887 -0.00000 0.00000 0.01322 0.01322 1.89209 A21 1.85560 0.00004 0.00000 -0.00131 -0.00129 1.85431 A22 2.21632 0.00004 0.00000 -0.01816 -0.01831 2.19801 A23 2.04931 0.00001 0.00000 0.01292 0.01277 2.06208 A24 2.01754 -0.00004 0.00000 0.00536 0.00521 2.02275 A25 1.93153 -0.00002 0.00000 -0.01225 -0.01237 1.91917 A26 1.96078 -0.00029 0.00000 -0.03971 -0.03995 1.92083 A27 1.96258 0.00019 0.00000 -0.00531 -0.00546 1.95712 A28 1.86688 0.00010 0.00000 0.03199 0.03178 1.89867 A29 1.87016 -0.00003 0.00000 0.01314 0.01311 1.88327 A30 1.86660 0.00005 0.00000 0.01702 0.01676 1.88335 D1 3.13960 -0.00008 0.00000 0.03311 0.03138 -3.11221 D2 -0.99245 -0.00015 0.00000 -0.09719 -0.09469 -1.08714 D3 0.99295 0.00010 0.00000 -0.04083 -0.04055 0.95240 D4 -1.05950 0.00002 0.00000 0.06703 0.06504 -0.99447 D5 1.09164 -0.00004 0.00000 -0.06327 -0.06103 1.03061 D6 3.07703 0.00020 0.00000 -0.00692 -0.00689 3.07014 D7 1.05513 -0.00001 0.00000 0.08385 0.08133 1.13646 D8 -3.07692 -0.00007 0.00000 -0.04644 -0.04474 -3.12165 D9 -1.09152 0.00017 0.00000 0.00991 0.00940 -1.08212 D10 0.21978 0.00090 0.00000 0.07466 0.07556 0.29535 D11 -2.92942 0.00064 0.00000 -0.02181 -0.02045 -2.94987 D12 -1.92731 0.00108 0.00000 0.22446 0.22300 -1.70431 D13 1.20667 0.00082 0.00000 0.12799 0.12699 1.33366 D14 2.36275 0.00098 0.00000 0.21125 0.21111 2.57386 D15 -0.78646 0.00071 0.00000 0.11478 0.11510 -0.67136 D16 3.13665 -0.00021 0.00000 -0.05245 -0.05184 3.08481 D17 -1.04392 -0.00006 0.00000 -0.05400 -0.05338 -1.09730 D18 1.02869 -0.00014 0.00000 -0.05862 -0.05802 0.97067 D19 0.00292 0.00006 0.00000 0.04706 0.04645 0.04937 D20 2.10553 0.00021 0.00000 0.04551 0.04491 2.15044 D21 -2.10505 0.00013 0.00000 0.04089 0.04027 -2.06478 D22 -3.13030 0.00045 0.00000 0.19712 0.19830 -2.93200 D23 0.01587 0.00042 0.00000 0.16302 0.16411 0.17997 D24 0.00338 0.00017 0.00000 0.09659 0.09550 0.09887 D25 -3.13364 0.00014 0.00000 0.06248 0.06131 -3.07234 D26 3.03288 -0.00004 0.00000 -0.01370 -0.01375 3.01914 D27 -1.16486 -0.00012 0.00000 -0.00791 -0.00790 -1.17276 D28 0.94207 -0.00012 0.00000 -0.01839 -0.01827 0.92381 D29 -0.11321 -0.00002 0.00000 0.01989 0.01978 -0.09343 D30 1.97223 -0.00010 0.00000 0.02568 0.02563 1.99786 D31 -2.20402 -0.00010 0.00000 0.01520 0.01526 -2.18876 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.425383 0.001800 NO RMS Displacement 0.126791 0.001200 NO Predicted change in Energy=-7.656131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078738 -0.053851 0.004665 2 6 0 -0.028145 0.042047 1.568314 3 6 0 1.330837 -0.060187 2.246439 4 6 0 2.535627 0.165691 1.363545 5 1 0 3.470933 0.132356 1.933476 6 1 0 2.612675 -0.599826 0.559419 7 1 0 2.472757 1.136262 0.857937 8 6 0 1.422050 -0.219240 3.580244 9 6 0 2.680737 -0.080823 4.406351 10 1 0 2.427250 -0.143498 5.514143 11 1 0 3.418965 -0.926214 4.146273 12 1 0 3.204425 0.907330 4.224218 13 1 0 0.505551 -0.444487 4.138125 14 1 0 -0.430085 1.098135 1.770707 15 1 0 -0.769875 -0.689278 2.074357 16 1 0 -0.928947 0.056912 -0.422534 17 1 0 0.763480 0.726786 -0.493049 18 1 0 0.448599 -1.071991 -0.296670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570229 0.000000 3 C 2.567751 1.522214 0.000000 4 C 2.816214 2.574907 1.510643 0.000000 5 H 3.906658 3.519239 2.171412 1.095779 0.000000 6 H 2.650788 2.898930 2.186402 1.112911 1.777845 7 H 2.806380 2.820718 2.159493 1.096175 1.777911 8 C 3.823167 2.493831 1.346348 2.510375 2.652053 9 C 5.113313 3.925251 2.547131 3.056223 2.604797 10 H 5.989816 4.651124 3.447746 4.163509 3.739859 11 H 5.391759 4.412026 2.952906 3.117069 2.453516 12 H 5.338392 4.272242 2.891026 3.029979 2.432922 13 H 4.173759 2.669358 2.099347 3.491679 3.739881 14 H 2.169072 1.147972 2.160759 3.135391 4.022084 15 H 2.325412 1.158050 2.199627 3.487488 4.321966 16 H 1.100089 2.185210 3.499107 3.899382 4.991535 17 H 1.151514 2.311873 2.906203 2.627218 3.683975 18 H 1.124371 2.224080 2.875672 2.940043 3.944427 6 7 8 9 10 6 H 0.000000 7 H 1.767114 0.000000 8 C 3.269223 3.217503 0.000000 9 C 3.882382 3.757100 1.511922 0.000000 10 H 4.979147 4.829090 2.180855 1.138150 0.000000 11 H 3.690821 3.995281 2.192686 1.152088 1.862045 12 H 4.006550 3.452477 2.204706 1.133080 1.836341 13 H 4.155868 4.138635 1.096328 2.221628 2.382634 14 H 3.688994 3.043204 2.905220 4.244264 4.870250 15 H 3.707382 3.914964 2.700586 4.208936 4.727749 16 H 3.733446 3.791595 4.650341 6.030499 6.822635 17 H 2.507411 2.216859 4.233249 5.322803 6.293797 18 H 2.374668 3.210407 4.087205 5.299364 6.208277 11 12 13 14 15 11 H 0.000000 12 H 1.847697 0.000000 13 H 2.952983 3.019725 0.000000 14 H 4.955451 4.389281 2.976536 0.000000 15 H 4.679248 4.792299 2.438395 1.844588 0.000000 16 H 6.383171 6.276964 4.807161 2.478570 2.610856 17 H 5.595295 5.314454 4.783950 2.585940 3.308775 18 H 5.346407 5.652497 4.479331 3.123392 2.693125 16 17 18 16 H 0.000000 17 H 1.821541 0.000000 18 H 1.785468 1.836658 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.494483 0.004164 0.093625 2 6 0 1.215552 -0.879097 -0.129548 3 6 0 -0.071017 -0.080929 0.027950 4 6 0 0.064744 1.422337 -0.033699 5 1 0 -0.908058 1.922664 0.030014 6 1 0 0.693562 1.818521 0.794672 7 1 0 0.553182 1.732445 -0.964753 8 6 0 -1.262355 -0.704899 0.091424 9 6 0 -2.617579 -0.042263 -0.009513 10 1 0 -3.434699 -0.833405 -0.051884 11 1 0 -2.798485 0.629120 0.909086 12 1 0 -2.709259 0.603167 -0.936273 13 1 0 -1.269696 -1.795803 0.200099 14 1 0 1.276595 -1.211913 -1.226519 15 1 0 1.149612 -1.848881 0.499938 16 1 0 3.384673 -0.622744 -0.063678 17 1 0 2.584041 0.926437 -0.590024 18 1 0 2.535570 0.364518 1.157893 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4393794 1.9494767 1.6162156 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.3451137244 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.14D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999953 -0.001561 0.000253 0.009559 Ang= -1.11 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) = -235.834294072 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0123 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 0.000644300 -0.010562822 -0.004020283 2 6 -0.010183419 0.015815950 -0.000443517 3 6 -0.000445249 0.001534863 0.006964037 4 6 0.005278256 -0.004431914 0.000237355 5 1 -0.001458926 0.000962963 -0.001234893 6 1 -0.001607336 0.006317149 0.007920674 7 1 0.002492080 0.001297568 -0.000184453 8 6 -0.001338304 0.000698104 -0.003683496 9 6 0.016385653 -0.010108024 0.009603895 10 1 0.008940037 0.000420004 -0.024528529 11 1 -0.015480662 0.022881257 0.011315295 12 1 -0.008681978 -0.019451251 0.004125489 13 1 0.002114712 0.003557388 -0.002338111 14 1 0.006067995 -0.024536290 -0.001237916 15 1 0.018539500 0.019431758 -0.022635376 16 1 0.003675159 0.000866286 -0.001477807 17 1 -0.020359075 -0.020444436 0.019328708 18 1 -0.004582743 0.015751448 0.002288928 ------------------------------------------------------------------- Cartesian Forces: Max 0.024536290 RMS 0.011067568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034321815 RMS 0.010033179 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00312 0.00609 0.00638 0.01319 Eigenvalues --- 0.01562 0.03081 0.03768 0.05001 0.05609 Eigenvalues --- 0.05812 0.06960 0.07091 0.07126 0.07302 Eigenvalues --- 0.09314 0.13023 0.15952 0.15993 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16256 0.21925 0.22885 0.24640 Eigenvalues --- 0.24975 0.28515 0.29149 0.31125 0.31337 Eigenvalues --- 0.32999 0.33464 0.33484 0.33754 0.33783 Eigenvalues --- 0.33894 0.33941 0.33990 0.34133 0.34489 Eigenvalues --- 0.34615 0.35613 0.56905 RFO step: Lambda=-1.17669686D-03 EMin= 2.14200385D-03 Quartic linear search produced a step of -0.96378. Iteration 1 RMS(Cart)= 0.16225765 RMS(Int)= 0.00906890 Iteration 2 RMS(Cart)= 0.02067042 RMS(Int)= 0.00033334 Iteration 3 RMS(Cart)= 0.00017784 RMS(Int)= 0.00031922 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00031922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96730 -0.01658 -0.06585 0.00412 -0.06173 2.90557 R2 2.07887 -0.00270 -0.00799 0.00049 -0.00750 2.07136 R3 2.17605 -0.03432 -0.10229 0.00608 -0.09620 2.07984 R4 2.12475 -0.01638 -0.05181 0.00383 -0.04798 2.07677 R5 2.87657 0.00894 0.01978 -0.00918 0.01061 2.88718 R6 2.16935 -0.02492 -0.08848 0.00767 -0.08081 2.08854 R7 2.18840 -0.03404 -0.10896 0.00406 -0.10490 2.08350 R8 2.85470 0.00043 -0.00182 -0.00078 -0.00260 2.85210 R9 2.54423 -0.00509 -0.00948 0.00098 -0.00850 2.53573 R10 2.07072 -0.00192 -0.00572 0.00042 -0.00530 2.06542 R11 2.10310 -0.01018 -0.02702 0.00008 -0.02694 2.07615 R12 2.07147 0.00109 0.00406 0.00230 0.00636 2.07783 R13 2.85712 0.00068 0.00023 -0.00063 -0.00040 2.85671 R14 2.07176 -0.00369 -0.00936 0.00010 -0.00927 2.06249 R15 2.15079 -0.02589 -0.07954 0.00468 -0.07486 2.07593 R16 2.17713 -0.02926 -0.09748 0.00525 -0.09224 2.08489 R17 2.14121 -0.02164 -0.06505 0.00345 -0.06159 2.07962 A1 1.89463 0.00496 0.02496 0.00085 0.02594 1.92057 A2 2.01472 -0.00990 -0.05795 0.00544 -0.05259 1.96213 A3 1.92258 0.00488 0.03198 -0.00770 0.02426 1.94684 A4 1.88451 0.00061 -0.00925 -0.00229 -0.01147 1.87304 A5 1.86337 -0.00195 0.01084 0.00500 0.01602 1.87940 A6 1.87803 0.00176 0.00164 -0.00111 0.00032 1.87835 A7 1.95924 0.02623 0.07795 -0.01280 0.06415 2.02339 A8 1.82925 0.00095 0.05926 0.01023 0.06937 1.89861 A9 2.02659 -0.01971 -0.13252 -0.00049 -0.13337 1.89323 A10 1.87112 -0.00676 0.02648 0.01559 0.04187 1.91299 A11 1.91212 -0.00396 -0.01530 -0.01062 -0.02735 1.88477 A12 1.85424 0.00276 -0.01494 0.00198 -0.01201 1.84224 A13 2.02818 0.01531 0.03801 -0.01033 0.02708 2.05527 A14 2.10569 -0.00710 -0.02349 0.00668 -0.01741 2.08829 A15 2.14437 -0.00809 -0.00980 0.00562 -0.00478 2.13959 A16 1.95218 0.00013 0.00121 0.00154 0.00276 1.95495 A17 1.95482 -0.00216 -0.00929 0.00031 -0.00898 1.94584 A18 1.93502 0.00319 0.01358 -0.00384 0.00975 1.94477 A19 1.87108 0.00061 0.00556 0.00311 0.00868 1.87975 A20 1.89209 -0.00211 -0.01274 -0.00118 -0.01391 1.87817 A21 1.85431 0.00024 0.00124 0.00014 0.00137 1.85569 A22 2.19801 0.00343 0.01765 -0.00012 0.01735 2.21536 A23 2.06208 -0.00273 -0.01231 0.00067 -0.01181 2.05027 A24 2.02275 -0.00069 -0.00502 -0.00016 -0.00535 2.01740 A25 1.91917 0.00278 0.01192 -0.00063 0.01132 1.93048 A26 1.92083 0.00771 0.03850 -0.00547 0.03307 1.95390 A27 1.95712 0.00028 0.00526 0.00373 0.00898 1.96610 A28 1.89867 -0.00561 -0.03063 0.00064 -0.02991 1.86875 A29 1.88327 -0.00193 -0.01264 0.00037 -0.01229 1.87098 A30 1.88335 -0.00374 -0.01615 0.00145 -0.01471 1.86864 D1 -3.11221 0.00019 -0.03024 0.00992 -0.01993 -3.13213 D2 -1.08714 0.00567 0.09126 0.02810 0.11955 -0.96758 D3 0.95240 -0.00100 0.03908 0.03728 0.07569 1.02809 D4 -0.99447 -0.00200 -0.06268 0.01130 -0.05103 -1.04549 D5 1.03061 0.00348 0.05882 0.02948 0.08845 1.11906 D6 3.07014 -0.00319 0.00664 0.03866 0.04458 3.11472 D7 1.13646 -0.00306 -0.07838 0.00771 -0.07014 1.06632 D8 -3.12165 0.00242 0.04312 0.02590 0.06933 -3.05232 D9 -1.08212 -0.00425 -0.00906 0.03507 0.02547 -1.05665 D10 0.29535 0.00811 -0.07283 0.22607 0.15362 0.44897 D11 -2.94987 0.00893 0.01971 0.24701 0.26692 -2.68295 D12 -1.70431 -0.00287 -0.21493 0.21129 -0.00380 -1.70811 D13 1.33366 -0.00205 -0.12239 0.23223 0.10950 1.44316 D14 2.57386 -0.00049 -0.20347 0.20599 0.00257 2.57643 D15 -0.67136 0.00033 -0.11093 0.22693 0.11587 -0.55549 D16 3.08481 0.00073 0.04996 0.01533 0.06525 -3.13312 D17 -1.09730 0.00010 0.05145 0.02063 0.07203 -1.02528 D18 0.97067 0.00112 0.05592 0.01846 0.07433 1.04500 D19 0.04937 -0.00022 -0.04477 -0.00615 -0.05087 -0.00150 D20 2.15044 -0.00085 -0.04328 -0.00085 -0.04409 2.10634 D21 -2.06478 0.00016 -0.03881 -0.00303 -0.04179 -2.10657 D22 -2.93200 -0.00520 -0.19112 -0.03016 -0.22146 3.12973 D23 0.17997 -0.00442 -0.15816 -0.01352 -0.17188 0.00809 D24 0.09887 -0.00290 -0.09204 -0.00875 -0.10058 -0.00171 D25 -3.07234 -0.00212 -0.05909 0.00790 -0.05101 -3.12335 D26 3.01914 0.00025 0.01325 -0.02530 -0.01201 3.00713 D27 -1.17276 -0.00010 0.00761 -0.02834 -0.02075 -1.19351 D28 0.92381 0.00062 0.01761 -0.02778 -0.01017 0.91364 D29 -0.09343 -0.00047 -0.01907 -0.04163 -0.06066 -0.15409 D30 1.99786 -0.00082 -0.02470 -0.04466 -0.06941 1.92845 D31 -2.18876 -0.00011 -0.01471 -0.04411 -0.05883 -2.24759 Item Value Threshold Converged? Maximum Force 0.034322 0.000450 NO RMS Force 0.010033 0.000300 NO Maximum Displacement 0.453993 0.001800 NO RMS Displacement 0.171427 0.001200 NO Predicted change in Energy=-5.303860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012884 -0.200828 0.030160 2 6 0 0.005350 0.144990 1.528311 3 6 0 1.362984 0.112513 2.228336 4 6 0 2.593846 0.343770 1.386085 5 1 0 3.511039 0.292042 1.978257 6 1 0 2.674709 -0.397783 0.579486 7 1 0 2.567706 1.328998 0.898612 8 6 0 1.424290 -0.127636 3.547097 9 6 0 2.670856 -0.210716 4.398233 10 1 0 2.408299 -0.282691 5.462499 11 1 0 3.278689 -1.098428 4.153836 12 1 0 3.322370 0.668611 4.282547 13 1 0 0.482932 -0.300390 4.071701 14 1 0 -0.456874 1.140025 1.661515 15 1 0 -0.662181 -0.562863 2.046903 16 1 0 -1.003827 -0.138954 -0.374742 17 1 0 0.641418 0.486543 -0.556183 18 1 0 0.381084 -1.221079 -0.146693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537564 0.000000 3 C 2.598640 1.527828 0.000000 4 C 2.965886 2.600010 1.509268 0.000000 5 H 4.034239 3.537503 2.170003 1.092971 0.000000 6 H 2.725043 2.884501 2.167887 1.098654 1.769708 7 H 3.101885 2.892069 2.167800 1.099540 1.769403 8 C 3.790285 2.482581 1.341849 2.502011 2.644222 9 C 5.113215 3.932925 2.554106 3.063727 2.610548 10 H 5.937594 4.629786 3.421795 4.128442 3.699500 11 H 5.336278 4.376553 2.973862 3.195214 2.592400 12 H 5.458151 4.343111 2.892788 3.004291 2.342468 13 H 4.070001 2.625887 2.083980 3.476123 3.728661 14 H 2.163302 1.105209 2.165398 3.164928 4.069856 15 H 2.157321 1.102539 2.142508 3.443889 4.260439 16 H 1.096119 2.172711 3.527187 4.034449 5.109440 17 H 1.100605 2.205982 2.900708 2.757674 3.833528 18 H 1.098982 2.193846 2.895403 3.113595 4.074502 6 7 8 9 10 6 H 0.000000 7 H 1.759279 0.000000 8 C 3.231600 3.231664 0.000000 9 C 3.823328 3.824749 1.511708 0.000000 10 H 4.891630 4.842729 2.158954 1.098535 0.000000 11 H 3.692110 4.122424 2.179304 1.103279 1.770764 12 H 3.907598 3.529397 2.185773 1.100486 1.769968 13 H 4.124189 4.131547 1.091425 2.213973 2.375221 14 H 3.652731 3.125030 2.949773 4.369991 4.967979 15 H 3.649027 3.915339 2.606408 4.094129 4.601374 16 H 3.809090 4.065976 4.612667 6.024097 6.762888 17 H 2.491194 2.556706 4.222204 5.399169 6.319662 18 H 2.542807 3.518078 3.990987 5.188472 6.037650 11 12 13 14 15 11 H 0.000000 12 H 1.772259 0.000000 13 H 2.908585 3.007628 0.000000 14 H 5.017645 4.623280 2.960917 0.000000 15 H 4.500716 4.731942 2.340936 1.757983 0.000000 16 H 6.306231 6.407689 4.691201 2.466027 2.482094 17 H 5.625977 5.534796 4.696988 2.559583 3.094621 18 H 5.187071 5.642717 4.318899 3.089757 2.516647 16 17 18 16 H 0.000000 17 H 1.769463 0.000000 18 H 1.772280 1.775226 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.501910 -0.049131 0.259239 2 6 0 1.249992 -0.792786 -0.234502 3 6 0 -0.069669 -0.032301 -0.114430 4 6 0 -0.014283 1.475950 -0.114099 5 1 0 -1.007094 1.922277 -0.015584 6 1 0 0.605921 1.855714 0.709410 7 1 0 0.433347 1.861665 -1.041374 8 6 0 -1.220501 -0.713289 -0.003083 9 6 0 -2.609197 -0.133058 0.138758 10 1 0 -3.367764 -0.924809 0.071790 11 1 0 -2.749305 0.368285 1.111512 12 1 0 -2.841178 0.606751 -0.642225 13 1 0 -1.161920 -1.803113 0.004668 14 1 0 1.408218 -1.097398 -1.285056 15 1 0 1.154577 -1.732300 0.334533 16 1 0 3.390367 -0.675853 0.120174 17 1 0 2.674936 0.890397 -0.287278 18 1 0 2.430379 0.196071 1.328126 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2389286 1.9390649 1.6167537 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.0709414687 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 3.09D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999853 -0.017101 0.001009 -0.000896 Ang= -1.97 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999773 -0.018587 0.000576 -0.010402 Ang= -2.44 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.850525642 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000914739 0.000454880 -0.000788473 2 6 -0.001940928 -0.000246352 0.001443049 3 6 -0.000512444 -0.002814644 -0.000163226 4 6 0.000379449 0.001894734 0.000260269 5 1 -0.000056785 0.000087905 -0.000171113 6 1 0.000000430 0.000437591 0.000909967 7 1 -0.000072251 0.000003010 -0.000199614 8 6 0.000207293 -0.001410064 -0.000663116 9 6 0.001636808 0.000302996 0.001550679 10 1 0.000850559 0.000179877 -0.002421041 11 1 -0.001501340 0.002348413 0.000955810 12 1 -0.001114959 -0.001883722 0.000174736 13 1 0.000400578 -0.000445887 -0.000358832 14 1 0.002248212 -0.001640266 -0.001786046 15 1 0.000810626 0.003406135 -0.001285715 16 1 0.000273848 -0.000426486 -0.000048982 17 1 -0.002002959 -0.001766107 0.002263605 18 1 -0.000520877 0.001517988 0.000328042 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406135 RMS 0.001283762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003453168 RMS 0.001013909 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -1.39D-03 DEPred=-5.30D-04 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 8.4853D-01 1.7331D+00 Trust test= 2.61D+00 RLast= 5.78D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24954 0.00021 0.00333 0.00611 0.00688 Eigenvalues --- 0.01430 0.01943 0.03055 0.05243 0.05280 Eigenvalues --- 0.05559 0.05745 0.06883 0.07035 0.07103 Eigenvalues --- 0.07116 0.10244 0.13467 0.15921 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16813 0.21915 0.22727 Eigenvalues --- 0.24754 0.25012 0.28806 0.29221 0.31134 Eigenvalues --- 0.31349 0.33457 0.33483 0.33655 0.33771 Eigenvalues --- 0.33786 0.33889 0.33942 0.33993 0.34134 Eigenvalues --- 0.34490 0.34630 0.56806 RFO step: Lambda=-2.49823011D-01 EMin=-2.49536401D-01 I= 1 Eig= -2.50D-01 Dot1= 5.08D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.08D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.21D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.15924857 RMS(Int)= 0.00743226 Iteration 2 RMS(Cart)= 0.01149791 RMS(Int)= 0.00160289 Iteration 3 RMS(Cart)= 0.00007855 RMS(Int)= 0.00160231 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00160231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90557 -0.00167 0.00000 -0.11757 -0.11757 2.78800 R2 2.07136 -0.00026 0.00000 -0.01553 -0.01553 2.05584 R3 2.07984 -0.00345 0.00000 -0.20687 -0.20687 1.87298 R4 2.07677 -0.00164 0.00000 -0.10472 -0.10472 1.97205 R5 2.88718 0.00016 0.00000 0.05779 0.05779 2.94496 R6 2.08854 -0.00263 0.00000 -0.18298 -0.18298 1.90556 R7 2.08350 -0.00328 0.00000 -0.18463 -0.18463 1.89887 R8 2.85210 0.00013 0.00000 0.01256 0.01256 2.86466 R9 2.53573 -0.00057 0.00000 -0.02678 -0.02678 2.50894 R10 2.06542 -0.00014 0.00000 -0.00909 -0.00909 2.05632 R11 2.07615 -0.00096 0.00000 -0.04523 -0.04523 2.03092 R12 2.07783 0.00009 0.00000 -0.01185 -0.01185 2.06598 R13 2.85671 -0.00001 0.00000 0.00240 0.00240 2.85911 R14 2.06249 -0.00045 0.00000 -0.02246 -0.02246 2.04003 R15 2.07593 -0.00256 0.00000 -0.15394 -0.15394 1.92199 R16 2.08489 -0.00293 0.00000 -0.17785 -0.17785 1.90704 R17 2.07962 -0.00218 0.00000 -0.12839 -0.12839 1.95123 A1 1.92057 0.00050 0.00000 0.03846 0.03835 1.95892 A2 1.96213 -0.00082 0.00000 -0.09470 -0.09408 1.86806 A3 1.94684 -0.00003 0.00000 0.03109 0.03085 1.97768 A4 1.87304 0.00019 0.00000 0.02378 0.02453 1.89756 A5 1.87940 -0.00021 0.00000 -0.02577 -0.02659 1.85280 A6 1.87835 0.00039 0.00000 0.02887 0.02930 1.90765 A7 2.02339 0.00143 0.00000 0.13506 0.13470 2.15809 A8 1.89861 -0.00067 0.00000 -0.06358 -0.06248 1.83613 A9 1.89323 -0.00074 0.00000 -0.08305 -0.08959 1.80363 A10 1.91299 -0.00071 0.00000 -0.07333 -0.06933 1.84366 A11 1.88477 0.00035 0.00000 0.06269 0.06325 1.94803 A12 1.84224 0.00026 0.00000 0.01328 0.01030 1.85254 A13 2.05527 0.00056 0.00000 0.08327 0.08216 2.13743 A14 2.08829 0.00014 0.00000 -0.01720 -0.01810 2.07018 A15 2.13959 -0.00069 0.00000 -0.06537 -0.06614 2.07345 A16 1.95495 0.00019 0.00000 0.01114 0.01098 1.96593 A17 1.94584 -0.00021 0.00000 -0.01627 -0.01625 1.92959 A18 1.94477 0.00006 0.00000 0.01754 0.01743 1.96220 A19 1.87975 -0.00009 0.00000 -0.01779 -0.01781 1.86194 A20 1.87817 -0.00003 0.00000 0.00202 0.00178 1.87995 A21 1.85569 0.00007 0.00000 0.00241 0.00248 1.85816 A22 2.21536 0.00016 0.00000 0.01005 0.00983 2.22520 A23 2.05027 -0.00013 0.00000 -0.01019 -0.01040 2.03987 A24 2.01740 -0.00002 0.00000 0.00077 0.00056 2.01796 A25 1.93048 0.00026 0.00000 0.02266 0.02239 1.95288 A26 1.95390 0.00030 0.00000 0.04356 0.04331 1.99721 A27 1.96610 0.00008 0.00000 -0.00790 -0.00785 1.95825 A28 1.86875 -0.00032 0.00000 -0.03141 -0.03191 1.83684 A29 1.87098 -0.00014 0.00000 -0.00925 -0.00921 1.86176 A30 1.86864 -0.00023 0.00000 -0.02221 -0.02216 1.84648 D1 -3.13213 0.00031 0.00000 0.04238 0.04189 -3.09025 D2 -0.96758 -0.00013 0.00000 -0.00766 -0.00928 -0.97687 D3 1.02809 -0.00056 0.00000 -0.06866 -0.06531 0.96278 D4 -1.04549 0.00036 0.00000 0.03676 0.03576 -1.00973 D5 1.11906 -0.00008 0.00000 -0.01328 -0.01540 1.10365 D6 3.11472 -0.00051 0.00000 -0.07429 -0.07143 3.04330 D7 1.06632 0.00027 0.00000 0.02933 0.02810 1.09442 D8 -3.05232 -0.00017 0.00000 -0.02070 -0.02307 -3.07538 D9 -1.05665 -0.00060 0.00000 -0.08171 -0.07909 -1.13574 D10 0.44897 0.00150 0.00000 0.05497 0.05278 0.50175 D11 -2.68295 0.00061 0.00000 -0.02300 -0.02775 -2.71070 D12 -1.70811 0.00191 0.00000 0.09905 0.09993 -1.60818 D13 1.44316 0.00102 0.00000 0.02108 0.01940 1.46256 D14 2.57643 0.00178 0.00000 0.08761 0.09277 2.66920 D15 -0.55549 0.00090 0.00000 0.00964 0.01224 -0.54325 D16 -3.13312 -0.00054 0.00000 -0.04803 -0.04805 3.10201 D17 -1.02528 -0.00067 0.00000 -0.07457 -0.07464 -1.09992 D18 1.04500 -0.00068 0.00000 -0.07068 -0.07091 0.97409 D19 -0.00150 0.00038 0.00000 0.03272 0.03291 0.03141 D20 2.10634 0.00025 0.00000 0.00617 0.00632 2.11266 D21 -2.10657 0.00024 0.00000 0.01007 0.01005 -2.09651 D22 3.12973 0.00137 0.00000 0.10794 0.10568 -3.04778 D23 0.00809 0.00103 0.00000 0.06778 0.06566 0.07375 D24 -0.00171 0.00043 0.00000 0.02518 0.02730 0.02560 D25 -3.12335 0.00009 0.00000 -0.01498 -0.01272 -3.13606 D26 3.00713 -0.00026 0.00000 -0.02745 -0.02770 2.97943 D27 -1.19351 -0.00028 0.00000 -0.02320 -0.02304 -1.21655 D28 0.91364 -0.00031 0.00000 -0.02613 -0.02618 0.88746 D29 -0.15409 0.00008 0.00000 0.01194 0.01178 -0.14231 D30 1.92845 0.00005 0.00000 0.01619 0.01645 1.94490 D31 -2.24759 0.00002 0.00000 0.01326 0.01330 -2.23428 Item Value Threshold Converged? Maximum Force 0.003453 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.507485 0.001800 NO RMS Displacement 0.155012 0.001200 NO Predicted change in Energy=-4.989295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147356 -0.192269 0.026565 2 6 0 0.039325 0.085865 1.463381 3 6 0 1.422527 0.037747 2.179671 4 6 0 2.723086 0.331404 1.458348 5 1 0 3.586872 0.290603 2.118878 6 1 0 2.894812 -0.390544 0.680967 7 1 0 2.719820 1.312126 0.975221 8 6 0 1.453897 -0.191784 3.486979 9 6 0 2.662308 -0.169761 4.397123 10 1 0 2.399524 -0.229278 5.377857 11 1 0 3.310007 -0.929419 4.249412 12 1 0 3.215212 0.695745 4.290606 13 1 0 0.510848 -0.402699 3.968200 14 1 0 -0.303786 1.024501 1.597783 15 1 0 -0.627877 -0.521495 1.905712 16 1 0 -1.179764 -0.056335 -0.288374 17 1 0 0.423583 0.448143 -0.469673 18 1 0 0.112534 -1.166425 -0.242697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475347 0.000000 3 C 2.674566 1.558407 0.000000 4 C 3.250180 2.694975 1.515914 0.000000 5 H 4.307597 3.613403 2.179913 1.088159 0.000000 6 H 3.118067 2.998824 2.144102 1.074719 1.735078 7 H 3.373996 2.987821 2.181218 1.093269 1.761601 8 C 3.812936 2.484563 1.327676 2.449471 2.579531 9 C 5.195815 3.943631 2.548963 2.981821 2.501430 10 H 5.926575 4.581810 3.354731 3.972607 3.507281 11 H 5.507194 4.414763 2.963413 3.118363 2.470684 12 H 5.502497 4.295511 2.846529 2.897692 2.240239 13 H 4.001750 2.595216 2.055234 3.425239 3.655486 14 H 1.993420 1.008378 2.071819 3.108341 3.993415 15 H 1.967354 1.004839 2.142886 3.486621 4.297563 16 H 1.087902 2.138935 3.587759 4.293439 5.351266 17 H 0.991136 2.003896 2.861003 3.003100 4.090454 18 H 1.043564 2.117615 3.005658 3.457170 4.446458 6 7 8 9 10 6 H 0.000000 7 H 1.736748 0.000000 8 C 3.160609 3.189551 0.000000 9 C 3.729962 3.729438 1.512978 0.000000 10 H 4.725685 4.675652 2.114482 1.017073 0.000000 11 H 3.632709 4.011629 2.137885 1.009164 1.610144 12 H 3.783143 3.408389 2.129731 1.032545 1.644121 13 H 4.060706 4.096109 1.079537 2.206131 2.363113 14 H 3.615790 3.100404 2.852694 4.249739 4.813400 15 H 3.731821 3.928747 2.634939 4.142000 4.615880 16 H 4.201606 4.321587 4.605194 6.060385 6.704281 17 H 2.852077 2.847260 4.138375 5.392531 6.209416 18 H 3.032527 3.797958 4.081625 5.387264 6.139967 11 12 13 14 15 11 H 0.000000 12 H 1.628447 0.000000 13 H 2.862133 2.936684 0.000000 14 H 4.889626 4.443279 2.884338 0.000000 15 H 4.600681 4.683880 2.358955 1.609334 0.000000 16 H 6.442967 6.391283 4.593099 2.343742 2.309754 17 H 5.700779 5.524016 4.519542 2.266192 2.772763 18 H 5.518971 5.800442 4.298091 2.891512 2.362161 16 17 18 16 H 0.000000 17 H 1.690588 0.000000 18 H 1.704236 1.659849 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.594391 -0.065030 0.196320 2 6 0 1.316268 -0.677008 -0.214208 3 6 0 -0.067806 0.019272 -0.046380 4 6 0 -0.227588 1.526663 -0.061791 5 1 0 -1.266058 1.838753 0.029155 6 1 0 0.301225 1.970652 0.761770 7 1 0 0.177535 1.979741 -0.970544 8 6 0 -1.155105 -0.738386 0.033990 9 6 0 -2.595816 -0.279210 0.085092 10 1 0 -3.245098 -1.056604 -0.007263 11 1 0 -2.856248 0.183479 0.943292 12 1 0 -2.820400 0.385864 -0.672133 13 1 0 -1.005093 -1.807358 0.047972 14 1 0 1.413249 -0.854318 -1.202125 15 1 0 1.335100 -1.576068 0.234163 16 1 0 3.449030 -0.690544 -0.052386 17 1 0 2.675464 0.793387 -0.292451 18 1 0 2.655239 0.115212 1.222398 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3886961 1.8998254 1.5790649 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.0709586999 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999571 -0.015712 -0.002519 -0.024583 Ang= -3.36 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) = -235.804057583 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0060 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 -0.034670066 -0.026079939 0.017943961 2 6 0.064812970 -0.013227308 -0.005415809 3 6 -0.000709310 -0.001919358 -0.016012405 4 6 -0.011393733 0.005713405 -0.000259399 5 1 0.000281997 0.000676094 0.002883335 6 1 0.002515827 -0.010217964 -0.013336578 7 1 -0.000747275 0.003965664 -0.001821191 8 6 -0.001207074 -0.005010856 0.012833391 9 6 -0.047533546 0.018137494 -0.037660465 10 1 -0.021783741 -0.002297004 0.060502874 11 1 0.044190154 -0.058152978 -0.016344364 12 1 0.024887966 0.043670445 -0.006233491 13 1 -0.006457704 -0.002316637 0.005252722 14 1 -0.025254714 0.070578332 0.013869366 15 1 -0.043123696 -0.045190264 0.050090864 16 1 -0.006036629 0.003592941 0.002136939 17 1 0.050158335 0.055582583 -0.057970778 18 1 0.012070241 -0.037504651 -0.010458972 ------------------------------------------------------------------- Cartesian Forces: Max 0.070578332 RMS 0.029449673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093832105 RMS 0.022945899 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00330 0.00611 0.00684 0.01390 Eigenvalues --- 0.01796 0.02873 0.04453 0.05211 0.05352 Eigenvalues --- 0.05749 0.06648 0.06835 0.06896 0.07136 Eigenvalues --- 0.11094 0.13926 0.15803 0.15991 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.16236 0.21939 0.22142 0.24563 Eigenvalues --- 0.24878 0.28799 0.29112 0.31133 0.31341 Eigenvalues --- 0.33441 0.33482 0.33561 0.33682 0.33783 Eigenvalues --- 0.33885 0.33913 0.33993 0.34132 0.34483 Eigenvalues --- 0.34630 0.43488 0.57103 RFO step: Lambda=-2.88842565D-03 EMin= 1.99068648D-04 Quartic linear search produced a step of -0.94422. Iteration 1 RMS(Cart)= 0.19638523 RMS(Int)= 0.04421189 Iteration 2 RMS(Cart)= 0.10637885 RMS(Int)= 0.00387268 Iteration 3 RMS(Cart)= 0.00563814 RMS(Int)= 0.00048475 Iteration 4 RMS(Cart)= 0.00001260 RMS(Int)= 0.00048468 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78800 0.04519 0.11101 0.00197 0.11299 2.90099 R2 2.05584 0.00556 0.01466 -0.00027 0.01439 2.07022 R3 1.87298 0.09383 0.19533 -0.00128 0.19404 2.06702 R4 1.97205 0.04071 0.09888 -0.00006 0.09882 2.07087 R5 2.94496 -0.02038 -0.05456 -0.01137 -0.06594 2.87903 R6 1.90556 0.07614 0.17278 0.00340 0.17618 2.08174 R7 1.89887 0.07800 0.17433 -0.00293 0.17140 2.07027 R8 2.86466 -0.00203 -0.01186 0.00055 -0.01130 2.85336 R9 2.50894 0.01891 0.02529 -0.00025 0.02504 2.53398 R10 2.05632 0.00195 0.00859 -0.00008 0.00851 2.06483 R11 2.03092 0.01691 0.04271 -0.00326 0.03945 2.07037 R12 2.06598 0.00436 0.01119 0.00278 0.01397 2.07995 R13 2.85911 -0.00001 -0.00227 -0.00058 -0.00285 2.85627 R14 2.04003 0.00844 0.02121 -0.00170 0.01951 2.05954 R15 1.92199 0.06410 0.14535 -0.00121 0.14414 2.06613 R16 1.90704 0.07453 0.16793 -0.00050 0.16743 2.07447 R17 1.95123 0.05058 0.12123 -0.00245 0.11878 2.07001 A1 1.95892 -0.00898 -0.03621 0.00280 -0.03363 1.92530 A2 1.86806 0.01767 0.08883 0.00576 0.09471 1.96277 A3 1.97768 -0.00196 -0.02913 -0.01218 -0.04118 1.93650 A4 1.89756 -0.00455 -0.02316 -0.00044 -0.02379 1.87377 A5 1.85280 0.00402 0.02511 0.00315 0.02805 1.88086 A6 1.90765 -0.00688 -0.02766 0.00111 -0.02614 1.88151 A7 2.15809 -0.02936 -0.12718 -0.01073 -0.13859 2.01950 A8 1.83613 0.01024 0.05900 0.00866 0.06818 1.90431 A9 1.80363 0.02349 0.08460 0.00046 0.08234 1.88597 A10 1.84366 0.00733 0.06546 0.01469 0.08124 1.92489 A11 1.94803 -0.00478 -0.05972 -0.01725 -0.07807 1.86996 A12 1.85254 -0.00427 -0.00973 0.00824 -0.00137 1.85116 A13 2.13743 -0.02101 -0.07758 -0.01098 -0.08869 2.04874 A14 2.07018 0.00049 0.01709 0.00936 0.02631 2.09649 A15 2.07345 0.02055 0.06245 0.00212 0.06442 2.13787 A16 1.96593 -0.00251 -0.01037 0.00317 -0.00725 1.95868 A17 1.92959 0.00183 0.01534 -0.00050 0.01481 1.94440 A18 1.96220 -0.00117 -0.01646 -0.00521 -0.02169 1.94051 A19 1.86194 0.00153 0.01682 0.00362 0.02038 1.88232 A20 1.87995 0.00104 -0.00168 -0.00154 -0.00325 1.87670 A21 1.85816 -0.00050 -0.00234 0.00076 -0.00157 1.85659 A22 2.22520 0.00040 -0.00929 0.00006 -0.00947 2.21573 A23 2.03987 0.00164 0.00982 0.00065 0.01022 2.05009 A24 2.01796 -0.00203 -0.00053 -0.00039 -0.00117 2.01679 A25 1.95288 -0.00495 -0.02114 0.00005 -0.02115 1.93173 A26 1.99721 -0.00685 -0.04090 -0.00716 -0.04809 1.94912 A27 1.95825 -0.00075 0.00741 0.00473 0.01219 1.97044 A28 1.83684 0.00654 0.03013 0.00026 0.03026 1.86710 A29 1.86176 0.00281 0.00870 0.00086 0.00959 1.87135 A30 1.84648 0.00460 0.02093 0.00152 0.02250 1.86898 D1 -3.09025 -0.00296 -0.03955 0.00367 -0.03575 -3.12600 D2 -0.97687 -0.00416 0.00876 0.02467 0.03315 -0.94371 D3 0.96278 0.00384 0.06166 0.03700 0.09883 1.06161 D4 -1.00973 -0.00245 -0.03377 0.00844 -0.02504 -1.03478 D5 1.10365 -0.00364 0.01455 0.02944 0.04386 1.14751 D6 3.04330 0.00436 0.06744 0.04177 0.10954 -3.13035 D7 1.09442 -0.00019 -0.02653 0.00632 -0.02025 1.07416 D8 -3.07538 -0.00138 0.02178 0.02732 0.04865 -3.02674 D9 -1.13574 0.00662 0.07468 0.03965 0.11433 -1.02141 D10 0.50175 -0.00097 -0.04983 0.37372 0.32284 0.82458 D11 -2.71070 0.00036 0.02620 0.38215 0.40714 -2.30356 D12 -1.60818 -0.00099 -0.09435 0.35549 0.26111 -1.34707 D13 1.46256 0.00034 -0.01832 0.36392 0.34541 1.80796 D14 2.66920 0.00226 -0.08759 0.34591 0.25965 2.92885 D15 -0.54325 0.00358 -0.01156 0.35434 0.34395 -0.19930 D16 3.10201 -0.00067 0.04537 0.01648 0.06164 -3.11953 D17 -1.09992 0.00087 0.07048 0.02283 0.09314 -1.00678 D18 0.97409 0.00071 0.06695 0.02005 0.08679 1.06088 D19 0.03141 -0.00121 -0.03107 0.00775 -0.02313 0.00827 D20 2.11266 0.00033 -0.00597 0.01411 0.00836 2.12102 D21 -2.09651 0.00017 -0.00949 0.01132 0.00202 -2.09450 D22 -3.04778 0.00012 -0.09978 -0.00708 -0.10730 3.12810 D23 0.07375 0.00045 -0.06200 0.01354 -0.04882 0.02492 D24 0.02560 -0.00028 -0.02578 0.00048 -0.02493 0.00067 D25 -3.13606 0.00004 0.01201 0.02110 0.03355 -3.10251 D26 2.97943 0.00009 0.02615 -0.02873 -0.00266 2.97677 D27 -1.21655 0.00004 0.02175 -0.03350 -0.01170 -1.22825 D28 0.88746 0.00047 0.02472 -0.03316 -0.00848 0.87897 D29 -0.14231 -0.00027 -0.01112 -0.04913 -0.06029 -0.20261 D30 1.94490 -0.00032 -0.01553 -0.05391 -0.06934 1.87556 D31 -2.23428 0.00011 -0.01256 -0.05357 -0.06612 -2.30040 Item Value Threshold Converged? Maximum Force 0.093832 0.000450 NO RMS Force 0.022946 0.000300 NO Maximum Displacement 0.810761 0.001800 NO RMS Displacement 0.272291 0.001200 NO Predicted change in Energy=-5.980928D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016747 -0.383251 0.105312 2 6 0 0.037108 0.289707 1.484034 3 6 0 1.374057 0.204016 2.209515 4 6 0 2.615892 0.540347 1.419184 5 1 0 3.526298 0.430282 2.013286 6 1 0 2.712555 -0.099263 0.534942 7 1 0 2.584041 1.576896 1.050392 8 6 0 1.418874 -0.173499 3.495420 9 6 0 2.652651 -0.326123 4.355099 10 1 0 2.377153 -0.483535 5.401396 11 1 0 3.255797 -1.190722 4.048885 12 1 0 3.307359 0.551413 4.320633 13 1 0 0.475845 -0.433038 3.976189 14 1 0 -0.276914 1.340932 1.384742 15 1 0 -0.709803 -0.190477 2.125717 16 1 0 -1.008643 -0.255296 -0.341817 17 1 0 0.712769 0.036479 -0.593310 18 1 0 0.177281 -1.458746 0.186339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535138 0.000000 3 C 2.589766 1.523515 0.000000 4 C 3.083842 2.591747 1.509932 0.000000 5 H 4.105529 3.531900 2.172980 1.092662 0.000000 6 H 2.777467 2.865326 2.165121 1.095595 1.768642 7 H 3.391085 2.886481 2.166202 1.100663 1.769106 8 C 3.687525 2.483850 1.340924 2.500636 2.646226 9 C 5.018928 3.932343 2.553308 3.061326 2.611417 10 H 5.812859 4.628114 3.415704 4.118658 3.692545 11 H 5.187806 4.373796 2.978174 3.212694 2.616198 12 H 5.449056 4.336972 2.883602 2.982726 2.320875 13 H 3.902411 2.631669 2.081768 3.473550 3.728750 14 H 2.162738 1.101609 2.167610 3.001741 3.960905 15 H 2.144650 1.095541 2.122527 3.477576 4.282818 16 H 1.095516 2.173559 3.521012 4.107484 5.155795 17 H 1.093819 2.199091 2.884649 2.815296 3.855563 18 H 1.095856 2.181914 2.879286 3.385720 4.257003 6 7 8 9 10 6 H 0.000000 7 H 1.758327 0.000000 8 C 3.231649 3.224851 0.000000 9 C 3.827356 3.814089 1.511472 0.000000 10 H 4.893111 4.818653 2.155729 1.093351 0.000000 11 H 3.719434 4.135448 2.171486 1.097763 1.761083 12 H 3.886982 3.502754 2.184685 1.095400 1.761945 13 H 4.117822 4.128512 1.089864 2.212123 2.376708 14 H 3.425382 2.890075 3.102283 4.492709 5.148423 15 H 3.775105 3.889646 2.531332 4.036662 4.510572 16 H 3.826274 4.266446 4.541357 5.955763 6.670848 17 H 2.300114 2.928533 4.154563 5.327417 6.243164 18 H 2.897815 3.969157 3.760775 4.978840 5.743457 11 12 13 14 15 11 H 0.000000 12 H 1.763955 0.000000 13 H 2.882275 3.017492 0.000000 14 H 5.097742 4.699979 3.229428 0.000000 15 H 4.519408 4.637418 2.211072 1.755463 0.000000 16 H 6.191829 6.404459 4.569515 2.462596 2.486409 17 H 5.433506 5.580672 4.599663 2.567832 3.077065 18 H 4.946551 5.561521 3.937534 3.079067 2.481251 16 17 18 16 H 0.000000 17 H 1.763985 0.000000 18 H 1.770213 1.769265 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.445956 -0.144946 0.439625 2 6 0 1.286951 -0.655703 -0.427833 3 6 0 -0.060205 0.015937 -0.192959 4 6 0 -0.082996 1.524491 -0.132620 5 1 0 -1.084929 1.915281 0.060569 6 1 0 0.582148 1.903417 0.651170 7 1 0 0.268327 1.965693 -1.077804 8 6 0 -1.164312 -0.728083 -0.033400 9 6 0 -2.567589 -0.228299 0.222682 10 1 0 -3.289030 -1.046104 0.144372 11 1 0 -2.669952 0.194004 1.230782 12 1 0 -2.879265 0.547936 -0.484578 13 1 0 -1.047817 -1.811480 -0.055381 14 1 0 1.571037 -0.581057 -1.489561 15 1 0 1.155103 -1.723948 -0.223682 16 1 0 3.371324 -0.674653 0.188112 17 1 0 2.633235 0.923600 0.299714 18 1 0 2.242987 -0.313065 1.503317 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7501698 1.9625311 1.6587578 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2926434556 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998801 -0.047814 0.002036 -0.010297 Ang= -5.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.024881 0.004500 0.015239 Ang= -3.38 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.852962725 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0103 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 -0.000205236 -0.000313018 -0.000112233 2 6 0.000772072 -0.001558504 0.003929280 3 6 -0.000173042 -0.001712520 -0.003091358 4 6 -0.000850461 0.004052551 0.000975738 5 1 0.000123694 -0.000121518 -0.000195545 6 1 0.000510131 -0.000893460 -0.000343032 7 1 -0.000285725 -0.000436914 -0.000391656 8 6 0.000230248 -0.002079963 0.000094465 9 6 -0.000791216 0.000089487 -0.000330389 10 1 -0.000256378 0.000029075 0.000835079 11 1 0.000599624 -0.000537056 0.000162623 12 1 0.000341808 0.000733668 -0.000439064 13 1 -0.000296698 0.000412229 0.000411845 14 1 0.002133246 0.000309354 -0.001157286 15 1 -0.002577451 0.001770553 0.000436064 16 1 -0.000307368 -0.000256991 -0.000005549 17 1 0.000443252 0.000841780 -0.000614033 18 1 0.000589497 -0.000328752 -0.000164950 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052551 RMS 0.001191247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865590 RMS 0.000712991 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 DE= -2.44D-03 DEPred=-5.98D-03 R= 4.07D-01 Trust test= 4.07D-01 RLast= 9.06D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00255 0.00603 0.00671 0.01059 Eigenvalues --- 0.01524 0.02832 0.03943 0.05294 0.05329 Eigenvalues --- 0.05606 0.06868 0.06920 0.07117 0.07142 Eigenvalues --- 0.09904 0.13144 0.15710 0.15983 0.15993 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16032 0.16122 0.21915 0.22228 0.24760 Eigenvalues --- 0.24931 0.28706 0.29185 0.31132 0.31330 Eigenvalues --- 0.33439 0.33479 0.33529 0.33728 0.33859 Eigenvalues --- 0.33899 0.33968 0.34011 0.34143 0.34483 Eigenvalues --- 0.34641 0.42802 0.57400 RFO step: Lambda=-1.10843953D-03 EMin= 9.38661816D-04 Quartic linear search produced a step of 0.58325. Iteration 1 RMS(Cart)= 0.11042897 RMS(Int)= 0.02349218 Iteration 2 RMS(Cart)= 0.04856561 RMS(Int)= 0.00092291 Iteration 3 RMS(Cart)= 0.00119372 RMS(Int)= 0.00008150 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00008150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90099 0.00081 -0.00267 0.00113 -0.00155 2.89944 R2 2.07022 0.00025 -0.00066 0.00026 -0.00041 2.06982 R3 2.06702 0.00101 -0.00748 -0.00502 -0.01250 2.05452 R4 2.07087 0.00041 -0.00344 -0.00278 -0.00622 2.06465 R5 2.87903 -0.00182 -0.00475 -0.00729 -0.01204 2.86699 R6 2.08174 -0.00021 -0.00397 -0.00673 -0.01069 2.07105 R7 2.07027 0.00124 -0.00771 -0.00251 -0.01022 2.06005 R8 2.85336 0.00014 0.00073 0.00196 0.00269 2.85605 R9 2.53398 0.00108 -0.00102 0.00120 0.00018 2.53416 R10 2.06483 0.00001 -0.00034 -0.00048 -0.00082 2.06401 R11 2.07037 0.00084 -0.00337 0.00042 -0.00296 2.06742 R12 2.07995 -0.00027 0.00124 -0.00139 -0.00015 2.07980 R13 2.85627 0.00001 -0.00026 0.00039 0.00013 2.85639 R14 2.05954 0.00034 -0.00172 -0.00019 -0.00191 2.05764 R15 2.06613 0.00086 -0.00571 -0.00326 -0.00898 2.05716 R16 2.07447 0.00071 -0.00608 -0.00372 -0.00980 2.06467 R17 2.07001 0.00081 -0.00561 -0.00295 -0.00855 2.06145 A1 1.92530 0.00011 0.00276 0.00260 0.00537 1.93066 A2 1.96277 -0.00044 0.00037 -0.00623 -0.00587 1.95690 A3 1.93650 0.00027 -0.00603 0.00238 -0.00366 1.93284 A4 1.87377 0.00007 0.00043 -0.00038 0.00005 1.87382 A5 1.88086 -0.00004 0.00085 0.00009 0.00095 1.88181 A6 1.88151 0.00003 0.00184 0.00165 0.00347 1.88498 A7 2.01950 -0.00122 -0.00227 0.00011 -0.00234 2.01716 A8 1.90431 0.00015 0.00333 -0.01101 -0.00784 1.89648 A9 1.88597 0.00043 -0.00423 0.00886 0.00451 1.89048 A10 1.92489 -0.00068 0.00694 -0.02260 -0.01575 1.90915 A11 1.86996 0.00173 -0.00864 0.02435 0.01566 1.88561 A12 1.85116 -0.00029 0.00521 0.00205 0.00739 1.85855 A13 2.04874 -0.00129 -0.00381 -0.00275 -0.00686 2.04188 A14 2.09649 0.00029 0.00478 0.00212 0.00660 2.10309 A15 2.13787 0.00102 -0.00100 0.00120 -0.00011 2.13776 A16 1.95868 0.00025 0.00218 0.00255 0.00473 1.96341 A17 1.94440 -0.00004 -0.00084 -0.00215 -0.00299 1.94140 A18 1.94051 0.00003 -0.00248 0.00173 -0.00076 1.93976 A19 1.88232 -0.00044 0.00150 -0.00595 -0.00445 1.87787 A20 1.87670 0.00018 -0.00086 0.00308 0.00222 1.87892 A21 1.85659 -0.00001 0.00053 0.00060 0.00112 1.85771 A22 2.21573 0.00006 0.00021 0.00075 0.00084 2.21657 A23 2.05009 0.00010 -0.00010 0.00108 0.00086 2.05095 A24 2.01679 -0.00014 -0.00035 -0.00072 -0.00119 2.01560 A25 1.93173 -0.00004 0.00073 0.00018 0.00090 1.93263 A26 1.94912 0.00073 -0.00279 0.00812 0.00534 1.95446 A27 1.97044 -0.00070 0.00253 -0.00712 -0.00459 1.96585 A28 1.86710 -0.00016 -0.00096 -0.00109 -0.00206 1.86504 A29 1.87135 0.00024 0.00022 0.00079 0.00100 1.87235 A30 1.86898 -0.00005 0.00020 -0.00088 -0.00068 1.86831 D1 -3.12600 0.00098 0.00358 -0.05334 -0.04977 3.10742 D2 -0.94371 -0.00073 0.01392 -0.09282 -0.07888 -1.02259 D3 1.06161 -0.00077 0.01955 -0.09140 -0.07187 0.98974 D4 -1.03478 0.00086 0.00625 -0.05616 -0.04992 -1.08470 D5 1.14751 -0.00086 0.01660 -0.09564 -0.07903 1.06849 D6 -3.13035 -0.00089 0.02223 -0.09422 -0.07202 3.08081 D7 1.07416 0.00079 0.00458 -0.05666 -0.05208 1.02208 D8 -3.02674 -0.00093 0.01492 -0.09614 -0.08119 -3.10792 D9 -1.02141 -0.00096 0.02055 -0.09472 -0.07418 -1.09559 D10 0.82458 0.00055 0.21908 0.07039 0.28948 1.11407 D11 -2.30356 -0.00035 0.22128 0.02337 0.24465 -2.05892 D12 -1.34707 0.00187 0.21057 0.10415 0.31464 -1.03243 D13 1.80796 0.00096 0.21277 0.05713 0.26980 2.07777 D14 2.92885 0.00160 0.20555 0.09987 0.30551 -3.04882 D15 -0.19930 0.00069 0.20775 0.05285 0.26067 0.06138 D16 -3.11953 -0.00053 0.00793 -0.05647 -0.04847 3.11519 D17 -1.00678 -0.00095 0.01079 -0.06388 -0.05302 -1.05980 D18 1.06088 -0.00096 0.00926 -0.06340 -0.05406 1.00682 D19 0.00827 0.00039 0.00570 -0.00824 -0.00261 0.00566 D20 2.12102 -0.00002 0.00856 -0.01565 -0.00716 2.11386 D21 -2.09450 -0.00004 0.00704 -0.01517 -0.00821 -2.10270 D22 3.12810 0.00091 -0.00095 0.03876 0.03790 -3.11718 D23 0.02492 0.00023 0.00982 0.00208 0.01198 0.03691 D24 0.00067 -0.00003 0.00138 -0.01072 -0.00941 -0.00875 D25 -3.10251 -0.00070 0.01215 -0.04739 -0.03533 -3.13785 D26 2.97677 -0.00064 -0.01771 -0.03140 -0.04910 2.92766 D27 -1.22825 -0.00039 -0.02026 -0.02735 -0.04760 -1.27585 D28 0.87897 -0.00043 -0.02022 -0.02767 -0.04789 0.83109 D29 -0.20261 0.00003 -0.02829 0.00470 -0.02360 -0.22620 D30 1.87556 0.00027 -0.03085 0.00875 -0.02209 1.85347 D31 -2.30040 0.00024 -0.03080 0.00843 -0.02238 -2.32278 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.528347 0.001800 NO RMS Displacement 0.156752 0.001200 NO Predicted change in Energy=-1.498376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062600 -0.494735 0.174244 2 6 0 0.075242 0.360663 1.440509 3 6 0 1.392208 0.226121 2.181606 4 6 0 2.638211 0.674158 1.452956 5 1 0 3.538798 0.569885 2.062080 6 1 0 2.790343 0.096794 0.536217 7 1 0 2.561950 1.728824 1.147760 8 6 0 1.420928 -0.237195 3.439717 9 6 0 2.638046 -0.402608 4.320633 10 1 0 2.344620 -0.592060 5.351681 11 1 0 3.257947 -1.246056 4.007511 12 1 0 3.277814 0.480960 4.322979 13 1 0 0.475158 -0.541278 3.885427 14 1 0 -0.086128 1.411213 1.173280 15 1 0 -0.727349 0.089112 2.126434 16 1 0 -1.052579 -0.361803 -0.275149 17 1 0 0.674306 -0.230869 -0.580315 18 1 0 0.058658 -1.555002 0.408391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534319 0.000000 3 C 2.581783 1.517144 0.000000 4 C 3.208706 2.582100 1.511355 0.000000 5 H 4.203261 3.525101 2.177225 1.092228 0.000000 6 H 2.936020 2.873872 2.163056 1.094031 1.764160 7 H 3.574942 2.853293 2.166853 1.100582 1.770128 8 C 3.595900 2.482970 1.341018 2.501912 2.652289 9 C 4.949193 3.930096 2.553986 3.063168 2.618808 10 H 5.710520 4.621149 3.409674 4.109691 3.687499 11 H 5.126837 4.393251 2.997035 3.255311 2.676046 12 H 5.415011 4.310402 2.864599 2.946769 2.277649 13 H 3.750230 2.636485 2.081558 3.474622 3.734323 14 H 2.152037 1.095950 2.146309 2.836105 3.825949 15 H 2.143318 1.090131 2.124697 3.481788 4.293634 16 H 1.095301 2.176562 3.515435 4.204937 5.235592 17 H 1.087205 2.189182 2.890057 2.968196 3.978539 18 H 1.092564 2.176078 2.845180 3.565721 4.400137 6 7 8 9 10 6 H 0.000000 7 H 1.757746 0.000000 8 C 3.227562 3.228038 0.000000 9 C 3.820262 3.823077 1.511538 0.000000 10 H 4.884862 4.806941 2.152844 1.088600 0.000000 11 H 3.751238 4.184795 2.171366 1.092579 1.751761 12 H 3.837288 3.485920 2.178055 1.090872 1.755121 13 H 4.121216 4.123455 1.088855 2.210592 2.376420 14 H 3.226086 2.667179 3.182013 4.540584 5.232654 15 H 3.860441 3.803413 2.538954 4.047491 4.505909 16 H 3.954324 4.411373 4.464750 5.894369 6.576868 17 H 2.414874 3.223327 4.088783 5.282523 6.173247 18 H 3.194820 4.194836 3.575099 4.825649 5.530732 11 12 13 14 15 11 H 0.000000 12 H 1.755705 0.000000 13 H 2.873244 3.015179 0.000000 14 H 5.126089 4.701285 3.388658 0.000000 15 H 4.604749 4.584724 2.222042 1.751462 0.000000 16 H 6.140335 6.372231 4.435829 2.485068 2.465096 17 H 5.362271 5.597074 4.480944 2.519878 3.064884 18 H 4.825408 5.461878 3.645666 3.066668 2.504514 16 17 18 16 H 0.000000 17 H 1.758523 0.000000 18 H 1.767993 1.763488 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.408137 -0.264739 0.512102 2 6 0 1.316083 -0.496418 -0.540455 3 6 0 -0.049758 0.071336 -0.203025 4 6 0 -0.155533 1.573507 -0.074620 5 1 0 -1.173662 1.903653 0.143047 6 1 0 0.491740 1.949548 0.723211 7 1 0 0.167248 2.074666 -0.999787 8 6 0 -1.109034 -0.739571 -0.066296 9 6 0 -2.532922 -0.332815 0.236753 10 1 0 -3.213949 -1.167304 0.079018 11 1 0 -2.655487 -0.015696 1.275089 12 1 0 -2.877361 0.489705 -0.391597 13 1 0 -0.939851 -1.810052 -0.171427 14 1 0 1.656485 -0.081654 -1.496072 15 1 0 1.207382 -1.570671 -0.690620 16 1 0 3.347566 -0.735721 0.203341 17 1 0 2.610491 0.792278 0.666311 18 1 0 2.117557 -0.696546 1.472728 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3915573 1.9858353 1.6839810 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.4006706703 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.96D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998481 -0.054093 0.002730 -0.010102 Ang= -6.32 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) = -235.854089486 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0101 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 -0.002078775 -0.000682053 0.001638293 2 6 0.002324077 -0.001838781 0.001609495 3 6 0.001593047 0.001788606 -0.000426344 4 6 -0.001825281 0.002029342 0.000636728 5 1 0.000242271 -0.000242316 0.000097596 6 1 0.000680123 -0.001271242 -0.002171593 7 1 -0.000547853 -0.000666549 -0.000050728 8 6 0.000514952 -0.000927048 0.000468897 9 6 -0.003003614 0.000088517 -0.002547929 10 1 -0.001407495 -0.000433540 0.003839757 11 1 0.002346477 -0.003258670 -0.001118123 12 1 0.002020535 0.003075791 -0.000358243 13 1 -0.000963647 -0.000138474 0.000416472 14 1 0.000087309 0.003249810 -0.000904557 15 1 -0.004060658 0.000140070 0.002633163 16 1 -0.000572977 0.000277060 -0.000028737 17 1 0.004115506 0.001190972 -0.003918623 18 1 0.000536005 -0.002381495 0.000184475 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115506 RMS 0.001831674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005798309 RMS 0.001538468 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.13D-03 DEPred=-1.50D-03 R= 7.52D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 1.4270D+00 2.2060D+00 Trust test= 7.52D-01 RLast= 7.35D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00314 0.00615 0.00661 0.01346 Eigenvalues --- 0.01575 0.02931 0.03545 0.05325 0.05362 Eigenvalues --- 0.05591 0.06877 0.06900 0.07092 0.07155 Eigenvalues --- 0.09852 0.13074 0.15707 0.15979 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16015 Eigenvalues --- 0.16057 0.16127 0.21917 0.22290 0.24638 Eigenvalues --- 0.24925 0.28848 0.29142 0.31134 0.31358 Eigenvalues --- 0.33475 0.33492 0.33507 0.33719 0.33836 Eigenvalues --- 0.33894 0.33939 0.33994 0.34135 0.34488 Eigenvalues --- 0.34636 0.45981 0.57297 RFO step: Lambda=-1.02697963D-03 EMin= 9.77258110D-04 Quartic linear search produced a step of 0.00751. Iteration 1 RMS(Cart)= 0.12077293 RMS(Int)= 0.00568761 Iteration 2 RMS(Cart)= 0.00863405 RMS(Int)= 0.00019309 Iteration 3 RMS(Cart)= 0.00004115 RMS(Int)= 0.00019119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89944 0.00246 -0.00001 0.00863 0.00862 2.90806 R2 2.06982 0.00056 -0.00000 0.00198 0.00198 2.07180 R3 2.05452 0.00580 -0.00009 0.01530 0.01521 2.06973 R4 2.06465 0.00241 -0.00005 0.00833 0.00828 2.07292 R5 2.86699 -0.00090 -0.00009 -0.00915 -0.00924 2.85775 R6 2.07105 0.00332 -0.00008 0.01061 0.01053 2.08158 R7 2.06005 0.00461 -0.00008 0.01318 0.01310 2.07315 R8 2.85605 -0.00052 0.00002 -0.00238 -0.00236 2.85369 R9 2.53416 0.00120 0.00000 0.00230 0.00230 2.53646 R10 2.06401 0.00028 -0.00001 0.00133 0.00133 2.06534 R11 2.06742 0.00259 -0.00002 0.00755 0.00753 2.07494 R12 2.07980 -0.00059 -0.00000 -0.00055 -0.00055 2.07925 R13 2.85639 -0.00009 0.00000 -0.00084 -0.00084 2.85555 R14 2.05764 0.00105 -0.00001 0.00299 0.00297 2.06061 R15 2.05716 0.00409 -0.00007 0.01237 0.01230 2.06946 R16 2.06467 0.00417 -0.00007 0.01233 0.01225 2.07693 R17 2.06145 0.00368 -0.00006 0.01153 0.01147 2.07292 A1 1.93066 -0.00044 0.00004 -0.00036 -0.00032 1.93034 A2 1.95690 -0.00002 -0.00004 0.00266 0.00261 1.95951 A3 1.93284 0.00047 -0.00003 -0.00407 -0.00410 1.92874 A4 1.87382 0.00024 0.00000 -0.00024 -0.00024 1.87358 A5 1.88181 0.00010 0.00001 0.00673 0.00674 1.88854 A6 1.88498 -0.00034 0.00003 -0.00448 -0.00446 1.88052 A7 2.01716 -0.00395 -0.00002 -0.02971 -0.02974 1.98742 A8 1.89648 0.00104 -0.00006 0.00264 0.00246 1.89894 A9 1.89048 0.00141 0.00003 0.01332 0.01342 1.90390 A10 1.90915 0.00062 -0.00012 0.00454 0.00428 1.91343 A11 1.88561 0.00187 0.00012 0.01045 0.01067 1.89628 A12 1.85855 -0.00078 0.00006 0.00107 0.00105 1.85960 A13 2.04188 -0.00322 -0.00005 -0.01990 -0.02067 2.02121 A14 2.10309 0.00057 0.00005 0.00825 0.00756 2.11066 A15 2.13776 0.00267 -0.00000 0.01364 0.01290 2.15066 A16 1.96341 0.00006 0.00004 0.00229 0.00232 1.96573 A17 1.94140 0.00048 -0.00002 0.00317 0.00314 1.94455 A18 1.93976 -0.00069 -0.00001 -0.00747 -0.00747 1.93228 A19 1.87787 -0.00026 -0.00003 0.00077 0.00072 1.87860 A20 1.87892 0.00047 0.00002 0.00263 0.00264 1.88156 A21 1.85771 -0.00006 0.00001 -0.00136 -0.00135 1.85636 A22 2.21657 0.00024 0.00001 -0.00043 -0.00047 2.21610 A23 2.05095 -0.00019 0.00001 -0.00012 -0.00016 2.05079 A24 2.01560 -0.00005 -0.00001 0.00037 0.00032 2.01592 A25 1.93263 -0.00037 0.00001 -0.00237 -0.00237 1.93026 A26 1.95446 0.00026 0.00004 -0.00185 -0.00181 1.95265 A27 1.96585 -0.00050 -0.00003 -0.00096 -0.00099 1.96485 A28 1.86504 0.00021 -0.00002 0.00281 0.00279 1.86784 A29 1.87235 0.00031 0.00001 0.00111 0.00111 1.87346 A30 1.86831 0.00014 -0.00001 0.00169 0.00168 1.86999 D1 3.10742 0.00073 -0.00037 0.04861 0.04818 -3.12759 D2 -1.02259 -0.00047 -0.00059 0.03533 0.03475 -0.98783 D3 0.98974 -0.00010 -0.00054 0.04505 0.04454 1.03428 D4 -1.08470 0.00072 -0.00037 0.04983 0.04940 -1.03530 D5 1.06849 -0.00048 -0.00059 0.03655 0.03597 1.10446 D6 3.08081 -0.00011 -0.00054 0.04626 0.04576 3.12657 D7 1.02208 0.00059 -0.00039 0.04307 0.04263 1.06471 D8 -3.10792 -0.00061 -0.00061 0.02979 0.02920 -3.07872 D9 -1.09559 -0.00024 -0.00056 0.03951 0.03899 -1.05661 D10 1.11407 -0.00062 0.00217 0.12864 0.13107 1.24514 D11 -2.05892 -0.00023 0.00184 0.19860 0.20024 -1.85868 D12 -1.03243 0.00039 0.00236 0.14320 0.14579 -0.88664 D13 2.07777 0.00079 0.00203 0.21315 0.21495 2.29272 D14 -3.04882 -0.00003 0.00229 0.13382 0.13632 -2.91250 D15 0.06138 0.00036 0.00196 0.20378 0.20548 0.26686 D16 3.11519 0.00011 -0.00036 0.03978 0.03932 -3.12868 D17 -1.05980 0.00015 -0.00040 0.04463 0.04414 -1.01566 D18 1.00682 -0.00005 -0.00041 0.04013 0.03963 1.04645 D19 0.00566 -0.00025 -0.00002 -0.03155 -0.03148 -0.02582 D20 2.11386 -0.00021 -0.00005 -0.02670 -0.02665 2.08721 D21 -2.10270 -0.00041 -0.00006 -0.03121 -0.03117 -2.13387 D22 -3.11718 -0.00051 0.00028 -0.07737 -0.07753 3.08848 D23 0.03691 -0.00052 0.00009 -0.05878 -0.05914 -0.02223 D24 -0.00875 -0.00020 -0.00007 -0.00410 -0.00372 -0.01247 D25 -3.13785 -0.00022 -0.00027 0.01450 0.01467 -3.12317 D26 2.92766 -0.00030 -0.00037 -0.03791 -0.03828 2.88938 D27 -1.27585 -0.00011 -0.00036 -0.03718 -0.03753 -1.31338 D28 0.83109 -0.00011 -0.00036 -0.03701 -0.03737 0.79372 D29 -0.22620 -0.00029 -0.00018 -0.05618 -0.05636 -0.28256 D30 1.85347 -0.00010 -0.00017 -0.05545 -0.05561 1.79785 D31 -2.32278 -0.00009 -0.00017 -0.05528 -0.05545 -2.37823 Item Value Threshold Converged? Maximum Force 0.005798 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.435183 0.001800 NO RMS Displacement 0.124312 0.001200 NO Predicted change in Energy=-6.323430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042166 -0.576388 0.254937 2 6 0 0.085254 0.423301 1.417922 3 6 0 1.382088 0.305507 2.186856 4 6 0 2.619692 0.783871 1.465796 5 1 0 3.527196 0.663330 2.062792 6 1 0 2.768096 0.242790 0.521953 7 1 0 2.529406 1.848250 1.201997 8 6 0 1.409457 -0.236298 3.414575 9 6 0 2.628483 -0.478857 4.273963 10 1 0 2.335221 -0.689740 5.307786 11 1 0 3.212090 -1.341430 3.922805 12 1 0 3.306648 0.383055 4.295807 13 1 0 0.461472 -0.566244 3.840596 14 1 0 -0.017726 1.445403 1.020361 15 1 0 -0.749813 0.272927 2.113335 16 1 0 -0.992672 -0.435062 -0.272837 17 1 0 0.760470 -0.461158 -0.481321 18 1 0 -0.007624 -1.607136 0.628639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538880 0.000000 3 C 2.557059 1.512254 0.000000 4 C 3.225210 2.560406 1.510107 0.000000 5 H 4.188745 3.510047 2.178282 1.092930 0.000000 6 H 2.939375 2.834252 2.167222 1.098013 1.768409 7 H 3.659068 2.837425 2.160171 1.100293 1.772170 8 C 3.493736 2.484996 1.342236 2.510608 2.668607 9 C 4.826433 3.929233 2.554358 3.079019 2.646045 10 H 5.585348 4.629498 3.411625 4.124723 3.712356 11 H 4.962734 4.377878 3.012446 3.302231 2.752817 12 H 5.335140 4.319863 2.856154 2.939647 2.261317 13 H 3.620871 2.643877 2.083829 3.481437 3.751147 14 H 2.161970 1.101523 2.149314 2.755361 3.776873 15 H 2.162347 1.097063 2.133418 3.468997 4.295087 16 H 1.096348 2.181142 3.498288 4.190205 5.204885 17 H 1.095253 2.201207 2.844882 2.966154 3.923232 18 H 1.096945 2.180429 2.831527 3.649731 4.439229 6 7 8 9 10 6 H 0.000000 7 H 1.759811 0.000000 8 C 3.231515 3.239618 0.000000 9 C 3.823329 3.855154 1.511094 0.000000 10 H 4.895018 4.830797 2.155666 1.095110 0.000000 11 H 3.777920 4.247695 2.174650 1.099063 1.764022 12 H 3.814668 3.510350 2.181628 1.096940 1.765973 13 H 4.121704 4.131385 1.090429 2.211647 2.383031 14 H 3.074978 2.585181 3.255339 4.614230 5.336404 15 H 3.861229 3.750395 2.571961 4.079997 4.544082 16 H 3.903146 4.449010 4.405308 5.812750 6.502545 17 H 2.352161 3.360961 3.955977 5.109062 6.003820 18 H 3.337398 4.324923 3.413027 4.637937 5.312717 11 12 13 14 15 11 H 0.000000 12 H 1.766895 0.000000 13 H 2.858946 3.033713 0.000000 14 H 5.159683 4.786292 3.497153 0.000000 15 H 4.645106 4.607623 2.270429 1.762170 0.000000 16 H 6.008738 6.326608 4.364868 2.481739 2.500808 17 H 5.116800 5.478747 4.333522 2.548650 3.090644 18 H 4.613966 5.328543 3.408837 3.077587 2.507948 16 17 18 16 H 0.000000 17 H 1.765688 0.000000 18 H 1.776720 1.770663 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.322174 -0.368287 0.577479 2 6 0 1.338519 -0.390985 -0.605762 3 6 0 -0.044573 0.114482 -0.261565 4 6 0 -0.160582 1.601002 -0.022355 5 1 0 -1.177703 1.907437 0.234662 6 1 0 0.501049 1.929144 0.790172 7 1 0 0.144517 2.164096 -0.917053 8 6 0 -1.077976 -0.733123 -0.138108 9 6 0 -2.493851 -0.387905 0.261302 10 1 0 -3.171398 -1.217710 0.034103 11 1 0 -2.578525 -0.189286 1.338948 12 1 0 -2.874877 0.497886 -0.261642 13 1 0 -0.885133 -1.791519 -0.315998 14 1 0 1.758221 0.210087 -1.427903 15 1 0 1.253169 -1.418107 -0.981640 16 1 0 3.308761 -0.731025 0.265958 17 1 0 2.458319 0.639237 0.984836 18 1 0 1.961336 -1.011342 1.389614 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0437842 2.0358628 1.7291559 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.6597219329 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.99D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999104 -0.042011 0.004817 -0.001987 Ang= -4.85 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) = -235.854418775 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0104 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 -0.001127267 -0.000930525 0.000211935 2 6 -0.001428425 0.001527068 0.001284589 3 6 0.002838537 -0.002209460 -0.000195118 4 6 0.000154671 0.001725292 0.000693247 5 1 0.000124776 -0.000095772 -0.000324116 6 1 0.000154256 -0.000152863 0.000219020 7 1 0.000028675 -0.000554870 -0.000089447 8 6 0.000425054 -0.000072082 -0.000819249 9 6 -0.000525358 0.000837153 0.000330275 10 1 0.000293306 0.000212780 -0.000048879 11 1 -0.000031567 -0.000073569 0.000283847 12 1 -0.000135914 -0.000492280 -0.000203825 13 1 -0.000206732 0.000135324 -0.000116895 14 1 0.000082734 -0.000523867 0.000204536 15 1 -0.000990918 0.000055928 -0.001100597 16 1 -0.000046466 -0.000431086 0.000100117 17 1 0.000460180 0.000484986 0.000147613 18 1 -0.000069542 0.000557842 -0.000577055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838537 RMS 0.000764730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595471 RMS 0.000508546 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -3.29D-04 DEPred=-6.32D-04 R= 5.21D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.4000D+00 1.4557D+00 Trust test= 5.21D-01 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 0 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00314 0.00603 0.00656 0.01421 Eigenvalues --- 0.01792 0.02973 0.03428 0.05358 0.05373 Eigenvalues --- 0.05588 0.06894 0.06899 0.07111 0.07178 Eigenvalues --- 0.09552 0.12840 0.15657 0.15955 0.15987 Eigenvalues --- 0.15994 0.15999 0.16000 0.16004 0.16025 Eigenvalues --- 0.16034 0.16216 0.21144 0.22032 0.24537 Eigenvalues --- 0.25202 0.28509 0.29191 0.31126 0.31385 Eigenvalues --- 0.33387 0.33481 0.33524 0.33710 0.33760 Eigenvalues --- 0.33883 0.33977 0.34016 0.34134 0.34481 Eigenvalues --- 0.34615 0.39985 0.57316 RFO step: Lambda=-2.26304311D-04 EMin= 1.90945107D-03 Quartic linear search produced a step of -0.26284. Iteration 1 RMS(Cart)= 0.05301884 RMS(Int)= 0.00112719 Iteration 2 RMS(Cart)= 0.00148772 RMS(Int)= 0.00003485 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00003484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90806 0.00036 -0.00227 0.00343 0.00116 2.90922 R2 2.07180 -0.00006 -0.00052 0.00046 -0.00006 2.07173 R3 2.06973 0.00029 -0.00400 0.00526 0.00126 2.07099 R4 2.07292 -0.00072 -0.00218 0.00023 -0.00195 2.07098 R5 2.85775 0.00260 0.00243 0.00662 0.00905 2.86680 R6 2.08158 -0.00057 -0.00277 0.00079 -0.00198 2.07960 R7 2.07315 0.00005 -0.00344 0.00369 0.00024 2.07339 R8 2.85369 0.00043 0.00062 0.00036 0.00098 2.85467 R9 2.53646 -0.00075 -0.00060 -0.00046 -0.00107 2.53539 R10 2.06534 -0.00006 -0.00035 0.00016 -0.00019 2.06514 R11 2.07494 -0.00009 -0.00198 0.00292 0.00095 2.07589 R12 2.07925 -0.00052 0.00014 -0.00233 -0.00219 2.07707 R13 2.85555 -0.00019 0.00022 -0.00050 -0.00028 2.85528 R14 2.06061 0.00009 -0.00078 0.00136 0.00057 2.06119 R15 2.06946 -0.00017 -0.00323 0.00295 -0.00028 2.06917 R16 2.07693 -0.00005 -0.00322 0.00314 -0.00008 2.07685 R17 2.07292 -0.00047 -0.00301 0.00220 -0.00082 2.07210 A1 1.93034 0.00045 0.00008 0.00220 0.00228 1.93263 A2 1.95951 -0.00105 -0.00069 -0.00739 -0.00807 1.95144 A3 1.92874 0.00059 0.00108 0.00477 0.00585 1.93459 A4 1.87358 0.00031 0.00006 0.00267 0.00274 1.87632 A5 1.88854 -0.00044 -0.00177 -0.00119 -0.00297 1.88558 A6 1.88052 0.00014 0.00117 -0.00104 0.00014 1.88066 A7 1.98742 0.00002 0.00782 -0.00506 0.00272 1.99014 A8 1.89894 -0.00001 -0.00065 -0.00458 -0.00522 1.89372 A9 1.90390 -0.00084 -0.00353 0.00043 -0.00320 1.90071 A10 1.91343 -0.00020 -0.00112 -0.00672 -0.00779 1.90563 A11 1.89628 0.00111 -0.00280 0.01901 0.01618 1.91246 A12 1.85960 -0.00010 -0.00028 -0.00295 -0.00319 1.85641 A13 2.02121 0.00093 0.00543 -0.00173 0.00370 2.02492 A14 2.11066 -0.00106 -0.00199 -0.00210 -0.00409 2.10656 A15 2.15066 0.00015 -0.00339 0.00444 0.00105 2.15171 A16 1.96573 0.00037 -0.00061 0.00230 0.00169 1.96742 A17 1.94455 -0.00017 -0.00083 -0.00011 -0.00094 1.94361 A18 1.93228 0.00014 0.00196 -0.00096 0.00100 1.93329 A19 1.87860 -0.00032 -0.00019 -0.00330 -0.00349 1.87511 A20 1.88156 -0.00003 -0.00070 0.00267 0.00197 1.88353 A21 1.85636 -0.00002 0.00035 -0.00073 -0.00037 1.85599 A22 2.21610 0.00050 0.00012 0.00242 0.00249 2.21859 A23 2.05079 -0.00048 0.00004 -0.00262 -0.00264 2.04815 A24 2.01592 -0.00000 -0.00008 0.00064 0.00050 2.01642 A25 1.93026 0.00033 0.00062 0.00087 0.00149 1.93175 A26 1.95265 0.00018 0.00048 0.00309 0.00357 1.95622 A27 1.96485 -0.00006 0.00026 -0.00248 -0.00221 1.96264 A28 1.86784 -0.00022 -0.00073 -0.00044 -0.00118 1.86666 A29 1.87346 -0.00013 -0.00029 -0.00017 -0.00046 1.87300 A30 1.86999 -0.00013 -0.00044 -0.00096 -0.00140 1.86859 D1 -3.12759 0.00032 -0.01266 0.00238 -0.01027 -3.13786 D2 -0.98783 0.00007 -0.00913 -0.01317 -0.02231 -1.01015 D3 1.03428 -0.00051 -0.01171 -0.01897 -0.03067 1.00362 D4 -1.03530 0.00033 -0.01298 0.00235 -0.01063 -1.04593 D5 1.10446 0.00007 -0.00945 -0.01321 -0.02267 1.08179 D6 3.12657 -0.00051 -0.01203 -0.01900 -0.03102 3.09555 D7 1.06471 0.00021 -0.01120 -0.00065 -0.01185 1.05286 D8 -3.07872 -0.00004 -0.00767 -0.01620 -0.02390 -3.10262 D9 -1.05661 -0.00062 -0.01025 -0.02200 -0.03225 -1.08885 D10 1.24514 0.00025 -0.03445 -0.01820 -0.05276 1.19238 D11 -1.85868 -0.00038 -0.05263 -0.03557 -0.08816 -1.94684 D12 -0.88664 0.00040 -0.03832 -0.00370 -0.04211 -0.92876 D13 2.29272 -0.00023 -0.05650 -0.02107 -0.07751 2.21521 D14 -2.91250 0.00001 -0.03583 -0.00718 -0.04303 -2.95553 D15 0.26686 -0.00063 -0.05401 -0.02454 -0.07843 0.18843 D16 -3.12868 -0.00020 -0.01033 -0.01697 -0.02732 3.12718 D17 -1.01566 -0.00048 -0.01160 -0.01970 -0.03132 -1.04698 D18 1.04645 -0.00052 -0.01042 -0.02130 -0.03174 1.01471 D19 -0.02582 0.00042 0.00827 0.00067 0.00897 -0.01685 D20 2.08721 0.00014 0.00701 -0.00205 0.00497 2.09217 D21 -2.13387 0.00010 0.00819 -0.00365 0.00455 -2.12932 D22 3.08848 0.00071 0.02038 0.01569 0.03613 3.12461 D23 -0.02223 0.00025 0.01554 -0.00267 0.01296 -0.00926 D24 -0.01247 0.00001 0.00098 -0.00285 -0.00196 -0.01443 D25 -3.12317 -0.00045 -0.00386 -0.02121 -0.02513 3.13488 D26 2.88938 -0.00046 0.01006 -0.04445 -0.03440 2.85499 D27 -1.31338 -0.00041 0.00986 -0.04239 -0.03253 -1.34591 D28 0.79372 -0.00049 0.00982 -0.04317 -0.03336 0.76036 D29 -0.28256 -0.00002 0.01481 -0.02646 -0.01164 -0.29420 D30 1.79785 0.00004 0.01462 -0.02440 -0.00977 1.78808 D31 -2.37823 -0.00004 0.01457 -0.02518 -0.01060 -2.38883 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.195396 0.001800 NO RMS Displacement 0.053088 0.001200 NO Predicted change in Energy=-1.610616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044535 -0.542914 0.221248 2 6 0 0.075584 0.396530 1.434946 3 6 0 1.386437 0.268564 2.187751 4 6 0 2.619460 0.746111 1.457277 5 1 0 3.529704 0.642731 2.053129 6 1 0 2.772337 0.188416 0.523288 7 1 0 2.519367 1.803223 1.173385 8 6 0 1.417368 -0.245055 3.426832 9 6 0 2.635140 -0.457186 4.295738 10 1 0 2.343059 -0.613306 5.339410 11 1 0 3.212738 -1.340464 3.989069 12 1 0 3.319999 0.398843 4.273063 13 1 0 0.467511 -0.553826 3.865158 14 1 0 -0.041626 1.433822 1.086614 15 1 0 -0.761015 0.203435 2.118063 16 1 0 -1.007613 -0.403429 -0.283657 17 1 0 0.744353 -0.357759 -0.516598 18 1 0 0.027303 -1.591613 0.531244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539495 0.000000 3 C 2.563847 1.517045 0.000000 4 C 3.207214 2.567880 1.510625 0.000000 5 H 4.187688 3.517629 2.179844 1.092828 0.000000 6 H 2.925891 2.854279 2.167391 1.098513 1.766472 7 H 3.603404 2.831832 2.160474 1.099136 1.772420 8 C 3.535767 2.485885 1.341672 2.511291 2.671552 9 C 4.877445 3.932465 2.555304 3.083022 2.653178 10 H 5.648109 4.626667 3.409658 4.122544 3.712869 11 H 5.044045 4.402547 3.028051 3.334029 2.789515 12 H 5.350159 4.310585 2.846781 2.922328 2.243115 13 H 3.679726 2.638695 2.081933 3.481179 3.753961 14 H 2.157858 1.100477 2.147020 2.773394 3.783435 15 H 2.160622 1.097193 2.149570 3.486939 4.313638 16 H 1.096315 2.183311 3.505840 4.184251 5.209825 17 H 1.095921 2.196526 2.849221 2.937812 3.919524 18 H 1.095914 2.184426 2.837520 3.611339 4.424392 6 7 8 9 10 6 H 0.000000 7 H 1.759041 0.000000 8 C 3.233328 3.238498 0.000000 9 C 3.829753 3.856415 1.510948 0.000000 10 H 4.901232 4.819384 2.156494 1.094959 0.000000 11 H 3.813538 4.276869 2.177013 1.099020 1.763099 12 H 3.795396 3.495898 2.179614 1.096508 1.765206 13 H 4.126893 4.124492 1.090732 2.212092 2.386344 14 H 3.128379 2.588952 3.228608 4.586879 5.288074 15 H 3.876611 3.769966 2.580576 4.088099 4.547463 16 H 3.910174 4.408160 4.435465 5.851786 6.549041 17 H 2.343585 3.267501 4.002037 5.171416 6.075689 18 H 3.271663 4.260005 3.482805 4.717960 5.425704 11 12 13 14 15 11 H 0.000000 12 H 1.765601 0.000000 13 H 2.858395 3.034905 0.000000 14 H 5.168345 4.746068 3.454023 0.000000 15 H 4.655642 4.619187 2.266068 1.759335 0.000000 16 H 6.078288 6.335264 4.405823 2.487220 2.489448 17 H 5.230648 5.490652 4.394869 2.529389 3.085856 18 H 4.708144 5.367026 3.519341 3.076758 2.522228 16 17 18 16 H 0.000000 17 H 1.767974 0.000000 18 H 1.773950 1.770461 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.353593 -0.325649 0.557422 2 6 0 1.326768 -0.445641 -0.583313 3 6 0 -0.047940 0.093935 -0.236238 4 6 0 -0.145411 1.590087 -0.051799 5 1 0 -1.160198 1.921384 0.182132 6 1 0 0.509221 1.936725 0.759392 7 1 0 0.181480 2.116803 -0.959439 8 6 0 -1.095529 -0.733929 -0.104781 9 6 0 -2.514347 -0.359041 0.254912 10 1 0 -3.203559 -1.173840 0.009910 11 1 0 -2.628197 -0.155030 1.328813 12 1 0 -2.860288 0.533139 -0.280505 13 1 0 -0.916795 -1.797799 -0.265815 14 1 0 1.715433 0.092444 -1.461067 15 1 0 1.244469 -1.499284 -0.878096 16 1 0 3.325864 -0.726853 0.248181 17 1 0 2.507794 0.716773 0.858457 18 1 0 2.021975 -0.883030 1.440816 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1712965 2.0132129 1.7102354 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3976199377 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.97D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999835 0.017915 -0.001610 0.002395 Ang= 2.08 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) = -235.854590407 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0104 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 -0.000015537 -0.000015060 -0.000240359 2 6 0.000411756 0.000374160 0.000030587 3 6 -0.000263790 -0.000244058 0.000248909 4 6 -0.000336149 -0.000207799 -0.000441107 5 1 -0.000093940 -0.000008697 0.000034597 6 1 0.000186471 0.000090641 0.000381943 7 1 -0.000093369 0.000111406 -0.000107660 8 6 0.000049819 -0.000003481 0.000265142 9 6 -0.000244323 0.000638800 -0.000022392 10 1 0.000035950 0.000164909 0.000001867 11 1 -0.000207085 -0.000214637 0.000122687 12 1 0.000056106 -0.000324765 -0.000137528 13 1 0.000241377 -0.000535046 -0.000287638 14 1 -0.000119668 0.000305508 -0.000155340 15 1 0.000483050 -0.000059124 0.000227560 16 1 0.000110960 -0.000048821 0.000047106 17 1 -0.000262449 -0.000019776 -0.000036615 18 1 0.000060822 -0.000004159 0.000068241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638800 RMS 0.000231217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599276 RMS 0.000193105 Search for a local minimum. Step number 9 out of a maximum of 88 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 7 8 9 DE= -1.72D-04 DEPred=-1.61D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.4482D+00 6.0434D-01 Trust test= 1.07D+00 RLast= 2.01D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00199 0.00293 0.00394 0.00651 0.01391 Eigenvalues --- 0.01769 0.02964 0.04015 0.05370 0.05409 Eigenvalues --- 0.05576 0.06875 0.06894 0.07110 0.07207 Eigenvalues --- 0.09816 0.13463 0.15805 0.15930 0.15982 Eigenvalues --- 0.15993 0.16000 0.16002 0.16013 0.16028 Eigenvalues --- 0.16058 0.16626 0.21407 0.22181 0.24481 Eigenvalues --- 0.25174 0.28834 0.30186 0.31179 0.31607 Eigenvalues --- 0.33469 0.33484 0.33683 0.33752 0.33857 Eigenvalues --- 0.33925 0.33989 0.34114 0.34389 0.34494 Eigenvalues --- 0.34817 0.39892 0.57334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.19687779D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32430 -0.32430 Iteration 1 RMS(Cart)= 0.02425464 RMS(Int)= 0.00056666 Iteration 2 RMS(Cart)= 0.00059266 RMS(Int)= 0.00002010 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90922 0.00019 0.00038 0.00192 0.00230 2.91152 R2 2.07173 -0.00013 -0.00002 -0.00018 -0.00020 2.07153 R3 2.07099 -0.00017 0.00041 0.00099 0.00140 2.07239 R4 2.07098 0.00003 -0.00063 0.00059 -0.00004 2.07094 R5 2.86680 -0.00050 0.00294 -0.00250 0.00044 2.86724 R6 2.07960 0.00035 -0.00064 0.00179 0.00115 2.08075 R7 2.07339 -0.00022 0.00008 0.00031 0.00039 2.07379 R8 2.85467 -0.00022 0.00032 -0.00093 -0.00061 2.85406 R9 2.53539 0.00005 -0.00035 0.00018 -0.00017 2.53522 R10 2.06514 -0.00006 -0.00006 -0.00007 -0.00013 2.06501 R11 2.07589 -0.00035 0.00031 -0.00014 0.00016 2.07605 R12 2.07707 0.00014 -0.00071 0.00013 -0.00058 2.07649 R13 2.85528 -0.00035 -0.00009 -0.00143 -0.00152 2.85376 R14 2.06119 -0.00017 0.00019 -0.00018 0.00001 2.06120 R15 2.06917 -0.00003 -0.00009 0.00099 0.00090 2.07007 R16 2.07685 0.00003 -0.00003 0.00112 0.00110 2.07794 R17 2.07210 -0.00022 -0.00026 0.00025 -0.00002 2.07208 A1 1.93263 0.00001 0.00074 0.00034 0.00108 1.93371 A2 1.95144 0.00021 -0.00262 0.00088 -0.00174 1.94971 A3 1.93459 -0.00013 0.00190 -0.00104 0.00085 1.93544 A4 1.87632 -0.00013 0.00089 -0.00058 0.00031 1.87663 A5 1.88558 0.00004 -0.00096 0.00054 -0.00043 1.88515 A6 1.88066 -0.00000 0.00005 -0.00014 -0.00009 1.88057 A7 1.99014 0.00041 0.00088 -0.00247 -0.00160 1.98854 A8 1.89372 -0.00017 -0.00169 0.00187 0.00018 1.89389 A9 1.90071 0.00013 -0.00104 0.00074 -0.00032 1.90038 A10 1.90563 0.00011 -0.00253 0.00347 0.00095 1.90658 A11 1.91246 -0.00060 0.00525 -0.00459 0.00065 1.91311 A12 1.85641 0.00010 -0.00104 0.00130 0.00027 1.85668 A13 2.02492 -0.00014 0.00120 -0.00369 -0.00258 2.02234 A14 2.10656 -0.00021 -0.00133 -0.00004 -0.00146 2.10511 A15 2.15171 0.00035 0.00034 0.00373 0.00398 2.15569 A16 1.96742 -0.00017 0.00055 -0.00072 -0.00017 1.96724 A17 1.94361 0.00022 -0.00030 0.00196 0.00166 1.94527 A18 1.93329 -0.00004 0.00033 -0.00133 -0.00100 1.93229 A19 1.87511 -0.00010 -0.00113 -0.00139 -0.00252 1.87259 A20 1.88353 0.00009 0.00064 0.00109 0.00173 1.88526 A21 1.85599 0.00000 -0.00012 0.00043 0.00031 1.85630 A22 2.21859 0.00023 0.00081 0.00155 0.00233 2.22092 A23 2.04815 -0.00008 -0.00086 -0.00082 -0.00170 2.04645 A24 2.01642 -0.00015 0.00016 -0.00076 -0.00062 2.01580 A25 1.93175 0.00002 0.00048 -0.00011 0.00038 1.93212 A26 1.95622 -0.00018 0.00116 -0.00135 -0.00019 1.95603 A27 1.96264 0.00020 -0.00072 0.00136 0.00064 1.96328 A28 1.86666 -0.00002 -0.00038 -0.00070 -0.00109 1.86558 A29 1.87300 -0.00003 -0.00015 0.00056 0.00041 1.87341 A30 1.86859 0.00001 -0.00045 0.00022 -0.00023 1.86836 D1 -3.13786 -0.00028 -0.00333 -0.01429 -0.01762 3.12770 D2 -1.01015 0.00001 -0.00724 -0.01012 -0.01736 -1.02750 D3 1.00362 0.00011 -0.00994 -0.00718 -0.01712 0.98650 D4 -1.04593 -0.00030 -0.00345 -0.01421 -0.01765 -1.06358 D5 1.08179 -0.00000 -0.00735 -0.01003 -0.01739 1.06440 D6 3.09555 0.00009 -0.01006 -0.00709 -0.01715 3.07840 D7 1.05286 -0.00025 -0.00384 -0.01451 -0.01835 1.03450 D8 -3.10262 0.00004 -0.00775 -0.01033 -0.01809 -3.12070 D9 -1.08885 0.00014 -0.01046 -0.00739 -0.01785 -1.10670 D10 1.19238 0.00011 -0.01711 0.02954 0.01240 1.20478 D11 -1.94684 0.00000 -0.02859 0.02817 -0.00041 -1.94726 D12 -0.92876 -0.00003 -0.01366 0.02626 0.01257 -0.91618 D13 2.21521 -0.00014 -0.02514 0.02488 -0.00024 2.21496 D14 -2.95553 0.00012 -0.01395 0.02531 0.01135 -2.94419 D15 0.18843 0.00001 -0.02543 0.02393 -0.00147 0.18696 D16 3.12718 -0.00015 -0.00886 -0.01775 -0.02663 3.10055 D17 -1.04698 -0.00024 -0.01016 -0.01864 -0.02882 -1.07580 D18 1.01471 -0.00012 -0.01029 -0.01771 -0.02802 0.98669 D19 -0.01685 -0.00004 0.00291 -0.01634 -0.01341 -0.03026 D20 2.09217 -0.00013 0.00161 -0.01723 -0.01560 2.07658 D21 -2.12932 -0.00001 0.00148 -0.01630 -0.01480 -2.14412 D22 3.12461 0.00017 0.01172 -0.00106 0.01065 3.13526 D23 -0.00926 0.00024 0.00420 0.00542 0.00962 0.00036 D24 -0.01443 0.00005 -0.00064 -0.00253 -0.00317 -0.01760 D25 3.13488 0.00012 -0.00815 0.00395 -0.00420 3.13068 D26 2.85499 -0.00012 -0.01116 -0.04927 -0.06043 2.79456 D27 -1.34591 -0.00025 -0.01055 -0.05112 -0.06168 -1.40759 D28 0.76036 -0.00023 -0.01082 -0.05083 -0.06165 0.69871 D29 -0.29420 -0.00019 -0.00377 -0.05565 -0.05942 -0.35362 D30 1.78808 -0.00032 -0.00317 -0.05750 -0.06066 1.72742 D31 -2.38883 -0.00030 -0.00344 -0.05721 -0.06064 -2.44947 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.094764 0.001800 NO RMS Displacement 0.024259 0.001200 NO Predicted change in Energy=-6.154212D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045709 -0.540808 0.219665 2 6 0 0.077983 0.396518 1.436181 3 6 0 1.390302 0.262257 2.185794 4 6 0 2.618580 0.754152 1.457520 5 1 0 3.527225 0.671099 2.058841 6 1 0 2.788299 0.190682 0.529824 7 1 0 2.500672 1.806294 1.163374 8 6 0 1.420366 -0.254672 3.423423 9 6 0 2.633937 -0.463357 4.297627 10 1 0 2.341589 -0.563159 5.348603 11 1 0 3.183227 -1.377745 4.030610 12 1 0 3.344909 0.368963 4.233832 13 1 0 0.469958 -0.568824 3.856716 14 1 0 -0.037587 1.435432 1.090214 15 1 0 -0.758283 0.203211 2.119979 16 1 0 -1.015880 -0.411661 -0.274054 17 1 0 0.733366 -0.342381 -0.526213 18 1 0 0.042619 -1.589877 0.524027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540711 0.000000 3 C 2.563729 1.517276 0.000000 4 C 3.210552 2.565734 1.510301 0.000000 5 H 4.197279 3.515732 2.179382 1.092758 0.000000 6 H 2.943277 2.865250 2.168353 1.098600 1.764853 7 H 3.589364 2.816259 2.159239 1.098831 1.773229 8 C 3.534871 2.484989 1.341583 2.513607 2.675442 9 C 4.880192 3.931941 2.555970 3.090109 2.664041 10 H 5.657358 4.620816 3.404353 4.117349 3.708323 11 H 5.064562 4.418326 3.050825 3.388894 2.864257 12 H 5.332683 4.301211 2.833078 2.895485 2.203431 13 H 3.673532 2.635245 2.080795 3.481807 3.757212 14 H 2.159502 1.101087 2.148372 2.766637 3.772310 15 H 2.161602 1.097401 2.150404 3.485053 4.311408 16 H 1.096206 2.185084 3.506384 4.191273 5.220591 17 H 1.096661 2.196927 2.855195 2.948154 3.938946 18 H 1.095894 2.186102 2.829863 3.605753 4.428335 6 7 8 9 10 6 H 0.000000 7 H 1.759068 0.000000 8 C 3.231484 3.243835 0.000000 9 C 3.827261 3.872030 1.510145 0.000000 10 H 4.897801 4.812043 2.156417 1.095436 0.000000 11 H 3.856349 4.338782 2.176614 1.099601 1.763239 12 H 3.749836 3.493761 2.179346 1.096499 1.765848 13 H 4.125501 4.125418 1.090738 2.210957 2.393483 14 H 3.138322 2.566251 3.228923 4.585841 5.271501 15 H 3.886772 3.755763 2.579755 4.085783 4.540985 16 H 3.934566 4.399052 4.430719 5.850136 6.550558 17 H 2.371101 3.254978 4.009899 5.186158 6.094964 18 H 3.272489 4.240846 3.476701 4.714237 5.442053 11 12 13 14 15 11 H 0.000000 12 H 1.765908 0.000000 13 H 2.836621 3.047459 0.000000 14 H 5.189753 4.739300 3.453719 0.000000 15 H 4.656762 4.618661 2.262933 1.760167 0.000000 16 H 6.090644 6.320355 4.392683 2.496004 2.485119 17 H 5.276214 5.475783 4.396672 2.523454 3.086264 18 H 4.712169 5.338991 3.511692 3.078879 2.530548 16 17 18 16 H 0.000000 17 H 1.768685 0.000000 18 H 1.773568 1.770984 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.354378 -0.332855 0.555204 2 6 0 1.324688 -0.442133 -0.585668 3 6 0 -0.048193 0.096814 -0.229490 4 6 0 -0.142169 1.593315 -0.048755 5 1 0 -1.159587 1.929357 0.165854 6 1 0 0.496693 1.939473 0.775230 7 1 0 0.205377 2.116254 -0.950517 8 6 0 -1.095696 -0.731780 -0.102947 9 6 0 -2.516266 -0.361758 0.251454 10 1 0 -3.210057 -1.152701 -0.053575 11 1 0 -2.648705 -0.220575 1.333882 12 1 0 -2.842346 0.564790 -0.235876 13 1 0 -0.914128 -1.794889 -0.265868 14 1 0 1.712716 0.102851 -1.460207 15 1 0 1.240462 -1.493527 -0.888595 16 1 0 3.321064 -0.748623 0.248081 17 1 0 2.522428 0.709556 0.851524 18 1 0 2.015635 -0.881587 1.441279 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1625700 2.0127347 1.7084943 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3474119967 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.95D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003025 0.000310 0.000589 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.854699607 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0104 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 0.000477778 0.000520999 -0.000322396 2 6 0.000119042 -0.000467724 -0.000512085 3 6 -0.000825128 0.001135999 0.000275126 4 6 0.000024924 -0.000692162 -0.000407866 5 1 -0.000019025 0.000134030 0.000042878 6 1 -0.000056617 0.000052429 0.000305819 7 1 -0.000003887 0.000214486 -0.000094190 8 6 0.000216041 -0.000062193 0.000292201 9 6 0.000105772 0.000404920 0.000035192 10 1 0.000024208 0.000197895 -0.000179166 11 1 -0.000409098 -0.000060836 0.000223538 12 1 -0.000086165 -0.000491812 -0.000136285 13 1 0.000277427 -0.000619708 -0.000168556 14 1 -0.000032261 -0.000126738 0.000043013 15 1 0.000625161 -0.000079420 0.000169490 16 1 0.000081438 0.000091555 -0.000001906 17 1 -0.000540172 -0.000189610 0.000239936 18 1 0.000020561 0.000037891 0.000195258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135999 RMS 0.000339227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608508 RMS 0.000225721 Search for a local minimum. Step number 10 out of a maximum of 88 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 7 8 9 10 DE= -1.09D-04 DEPred=-6.15D-05 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4482D+00 5.0784D-01 Trust test= 1.77D+00 RLast= 1.69D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00030 0.00201 0.00357 0.00659 0.01497 Eigenvalues --- 0.02481 0.03514 0.04024 0.05372 0.05418 Eigenvalues --- 0.05599 0.06882 0.06928 0.07124 0.07238 Eigenvalues --- 0.09944 0.13385 0.15890 0.15964 0.15988 Eigenvalues --- 0.15997 0.16000 0.16005 0.16026 0.16045 Eigenvalues --- 0.16450 0.17446 0.21469 0.22521 0.24441 Eigenvalues --- 0.25188 0.29589 0.30923 0.31442 0.31656 Eigenvalues --- 0.33470 0.33493 0.33699 0.33763 0.33902 Eigenvalues --- 0.33929 0.33995 0.34171 0.34487 0.34610 Eigenvalues --- 0.34839 0.45865 0.57739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-5.03642503D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.68615 -0.31385 Iteration 1 RMS(Cart)= 0.09487220 RMS(Int)= 0.04385094 Iteration 2 RMS(Cart)= 0.05761291 RMS(Int)= 0.00381663 Iteration 3 RMS(Cart)= 0.00395660 RMS(Int)= 0.00015377 Iteration 4 RMS(Cart)= 0.00001410 RMS(Int)= 0.00015336 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91152 -0.00037 0.00496 0.00474 0.00970 2.92122 R2 2.07153 -0.00006 -0.00043 -0.00027 -0.00070 2.07083 R3 2.07239 -0.00058 0.00319 0.00475 0.00795 2.08034 R4 2.07094 0.00002 -0.00069 0.00121 0.00053 2.07147 R5 2.86724 -0.00058 0.00372 0.00059 0.00431 2.87155 R6 2.08075 -0.00013 0.00169 0.00330 0.00498 2.08573 R7 2.07379 -0.00036 0.00086 0.00272 0.00359 2.07738 R8 2.85406 -0.00007 -0.00092 -0.00156 -0.00248 2.85157 R9 2.53522 0.00031 -0.00067 0.00085 0.00018 2.53540 R10 2.06501 -0.00000 -0.00032 -0.00004 -0.00036 2.06465 R11 2.07605 -0.00029 0.00062 0.00098 0.00161 2.07766 R12 2.07649 0.00023 -0.00184 -0.00100 -0.00284 2.07365 R13 2.85376 -0.00033 -0.00312 -0.00569 -0.00881 2.84495 R14 2.06120 -0.00013 0.00020 0.00050 0.00070 2.06189 R15 2.07007 -0.00020 0.00171 0.00406 0.00577 2.07584 R16 2.07794 -0.00021 0.00217 0.00446 0.00663 2.08458 R17 2.07208 -0.00042 -0.00029 0.00010 -0.00020 2.07189 A1 1.93371 -0.00008 0.00288 0.00160 0.00447 1.93817 A2 1.94971 0.00035 -0.00600 -0.00198 -0.00798 1.94173 A3 1.93544 -0.00031 0.00354 0.00019 0.00372 1.93916 A4 1.87663 -0.00014 0.00148 0.00029 0.00178 1.87841 A5 1.88515 0.00016 -0.00179 0.00018 -0.00163 1.88351 A6 1.88057 0.00003 -0.00014 -0.00025 -0.00038 1.88019 A7 1.98854 0.00054 -0.00235 -0.00441 -0.00678 1.98176 A8 1.89389 -0.00022 -0.00129 -0.00188 -0.00320 1.89069 A9 1.90038 0.00016 -0.00165 0.00385 0.00219 1.90257 A10 1.90658 -0.00003 -0.00055 -0.00007 -0.00066 1.90592 A11 1.91311 -0.00061 0.00638 0.00244 0.00883 1.92194 A12 1.85668 0.00013 -0.00047 0.00034 -0.00012 1.85655 A13 2.02234 -0.00007 -0.00399 -0.00822 -0.01267 2.00966 A14 2.10511 -0.00010 -0.00420 -0.00528 -0.00993 2.09517 A15 2.15569 0.00017 0.00830 0.01342 0.02120 2.17688 A16 1.96724 0.00001 0.00018 0.00155 0.00174 1.96898 A17 1.94527 -0.00010 0.00302 0.00174 0.00476 1.95003 A18 1.93229 0.00005 -0.00169 -0.00201 -0.00370 1.92859 A19 1.87259 0.00005 -0.00613 -0.00587 -0.01200 1.86060 A20 1.88526 -0.00006 0.00407 0.00384 0.00791 1.89316 A21 1.85630 0.00004 0.00050 0.00069 0.00119 1.85749 A22 2.22092 0.00038 0.00545 0.00991 0.01533 2.23625 A23 2.04645 -0.00001 -0.00423 -0.00459 -0.00884 2.03760 A24 2.01580 -0.00037 -0.00109 -0.00535 -0.00647 2.00933 A25 1.93212 -0.00008 0.00122 -0.00043 0.00078 1.93290 A26 1.95603 -0.00022 0.00074 -0.00256 -0.00182 1.95421 A27 1.96328 0.00022 0.00059 0.00392 0.00451 1.96779 A28 1.86558 0.00000 -0.00254 -0.00394 -0.00649 1.85908 A29 1.87341 0.00002 0.00068 0.00210 0.00276 1.87618 A30 1.86836 0.00006 -0.00091 0.00074 -0.00016 1.86820 D1 3.12770 -0.00017 -0.03847 -0.02933 -0.06780 3.05990 D2 -1.02750 -0.00000 -0.04171 -0.03375 -0.07545 -1.10295 D3 0.98650 0.00012 -0.04386 -0.03231 -0.07615 0.91035 D4 -1.06358 -0.00017 -0.03865 -0.02920 -0.06786 -1.13144 D5 1.06440 0.00000 -0.04189 -0.03363 -0.07551 0.98889 D6 3.07840 0.00012 -0.04403 -0.03219 -0.07621 3.00219 D7 1.03450 -0.00012 -0.04043 -0.03073 -0.07118 0.96332 D8 -3.12070 0.00005 -0.04367 -0.03516 -0.07883 3.08365 D9 -1.10670 0.00018 -0.04581 -0.03371 -0.07953 -1.18623 D10 1.20478 -0.00016 0.00825 -0.00325 0.00464 1.20942 D11 -1.94726 0.00000 -0.02850 -0.01214 -0.04028 -1.98753 D12 -0.91618 -0.00023 0.01193 0.00223 0.01380 -0.90238 D13 2.21496 -0.00006 -0.02481 -0.00665 -0.03111 2.18385 D14 -2.94419 -0.00003 0.00919 0.00048 0.00932 -2.93487 D15 0.18696 0.00014 -0.02755 -0.00840 -0.03560 0.15136 D16 3.10055 -0.00001 -0.06184 -0.07169 -0.13373 2.96681 D17 -1.07580 -0.00000 -0.06746 -0.07694 -0.14460 -1.22040 D18 0.98669 0.00002 -0.06600 -0.07627 -0.14247 0.84422 D19 -0.03026 -0.00018 -0.02401 -0.06239 -0.08620 -0.11647 D20 2.07658 -0.00017 -0.02963 -0.06764 -0.09707 1.97951 D21 -2.14412 -0.00015 -0.02817 -0.06697 -0.09494 -2.23906 D22 3.13526 -0.00017 0.03264 0.00522 0.03805 -3.10988 D23 0.00036 -0.00000 0.02331 0.01107 0.03457 0.03493 D24 -0.01760 0.00001 -0.00695 -0.00452 -0.01166 -0.02926 D25 3.13068 0.00017 -0.01629 0.00133 -0.01513 3.11554 D26 2.79456 -0.00010 -0.13166 -0.21772 -0.34938 2.44518 D27 -1.40759 -0.00029 -0.13356 -0.22469 -0.35825 -1.76584 D28 0.69871 -0.00021 -0.13377 -0.22275 -0.35654 0.34217 D29 -0.35362 -0.00025 -0.12249 -0.22348 -0.34597 -0.69959 D30 1.72742 -0.00045 -0.12440 -0.23045 -0.35484 1.37258 D31 -2.44947 -0.00037 -0.12461 -0.22851 -0.35312 -2.80260 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.577869 0.001800 NO RMS Displacement 0.142581 0.001200 NO Predicted change in Energy=-4.620257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037095 -0.512086 0.198732 2 6 0 0.079603 0.380706 1.455289 3 6 0 1.404869 0.233040 2.183928 4 6 0 2.603956 0.783673 1.451781 5 1 0 3.501433 0.817498 2.073945 6 1 0 2.855840 0.177698 0.569660 7 1 0 2.397686 1.796660 1.083759 8 6 0 1.438440 -0.295492 3.416658 9 6 0 2.632813 -0.490597 4.312138 10 1 0 2.379350 -0.257364 5.355229 11 1 0 2.990075 -1.534203 4.302015 12 1 0 3.482243 0.142533 4.029829 13 1 0 0.487644 -0.632514 3.832488 14 1 0 -0.049898 1.432548 1.146967 15 1 0 -0.753330 0.152355 2.135391 16 1 0 -1.035394 -0.436059 -0.246778 17 1 0 0.694121 -0.217250 -0.569580 18 1 0 0.143215 -1.565023 0.444510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545843 0.000000 3 C 2.564269 1.519556 0.000000 4 C 3.197541 2.556316 1.508988 0.000000 5 H 4.219644 3.504632 2.179282 1.092565 0.000000 6 H 2.997075 2.921137 2.171230 1.099449 1.757557 7 H 3.470121 2.741619 2.154291 1.097329 1.776932 8 C 3.546711 2.480051 1.341676 2.526611 2.701400 9 C 4.903976 3.929331 2.561401 3.131492 2.734066 10 H 5.700311 4.572254 3.353693 4.046123 3.630595 11 H 5.200520 4.499064 3.181559 3.693978 3.279676 12 H 5.243241 4.273517 2.780472 2.797997 2.069161 13 H 3.673423 2.616140 2.075629 3.485990 3.778615 14 H 2.163542 1.103723 2.151849 2.748980 3.721496 15 H 2.169129 1.099300 2.160252 3.483856 4.306878 16 H 1.095838 2.192568 3.508691 4.197346 5.247853 17 H 1.100867 2.198927 2.879189 2.955540 3.992484 18 H 1.096173 2.193532 2.801852 3.547705 4.428215 6 7 8 9 10 6 H 0.000000 7 H 1.759330 0.000000 8 C 3.215326 3.277144 0.000000 9 C 3.808214 3.963491 1.505482 0.000000 10 H 4.828870 4.739706 2.155185 1.098490 0.000000 11 H 4.108417 4.669341 2.173898 1.103111 1.764246 12 H 3.516587 3.548483 2.178296 1.096395 1.770021 13 H 4.112279 4.135779 1.091106 2.202715 2.457240 14 H 3.217335 2.475327 3.217572 4.573153 5.144562 15 H 3.934242 3.706559 2.577997 4.076467 4.510976 16 H 4.023055 4.305973 4.422711 5.851703 6.563146 17 H 2.475254 3.113118 4.055888 5.259697 6.159948 18 H 3.226618 4.097828 3.481807 4.723456 5.552065 11 12 13 14 15 11 H 0.000000 12 H 1.768547 0.000000 13 H 2.701048 3.099559 0.000000 14 H 5.291254 4.738255 3.430081 0.000000 15 H 4.642394 4.639944 2.244142 1.763716 0.000000 16 H 6.172668 6.247654 4.358744 2.530893 2.469923 17 H 5.544204 5.390514 4.426430 2.494380 3.090079 18 H 4.794362 5.188388 3.530807 3.084829 2.571431 16 17 18 16 H 0.000000 17 H 1.772936 0.000000 18 H 1.772444 1.774363 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.361099 -0.346243 0.541999 2 6 0 1.307125 -0.462763 -0.582808 3 6 0 -0.051684 0.101027 -0.202245 4 6 0 -0.104076 1.601618 -0.052154 5 1 0 -1.123339 1.981969 0.048523 6 1 0 0.447218 1.941302 0.836373 7 1 0 0.365901 2.090746 -0.914711 8 6 0 -1.109696 -0.715979 -0.087318 9 6 0 -2.533552 -0.352518 0.239799 10 1 0 -3.234751 -0.942274 -0.366161 11 1 0 -2.780220 -0.559191 1.294927 12 1 0 -2.752691 0.706624 0.060135 13 1 0 -0.927889 -1.780090 -0.245831 14 1 0 1.686384 0.072195 -1.470607 15 1 0 1.210306 -1.518127 -0.874857 16 1 0 3.298008 -0.837368 0.255888 17 1 0 2.591479 0.706798 0.765465 18 1 0 2.004295 -0.813444 1.467207 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1684136 2.0051265 1.6973419 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.0974888536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.72D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.005534 0.001274 0.005856 Ang= -0.93 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) = -235.855094518 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.002600936 0.002652564 -0.000761106 2 6 -0.000624672 -0.002823844 -0.003160161 3 6 -0.004161591 0.005524508 0.000955668 4 6 0.001835618 -0.003118927 -0.000731669 5 1 0.000049468 0.000976567 0.000267074 6 1 -0.001020501 0.000137272 0.000096107 7 1 0.000477464 0.000777401 0.000185529 8 6 0.001058513 -0.000703699 0.000185919 9 6 0.001861778 -0.000933028 0.000318115 10 1 -0.000000822 -0.000052777 -0.001006349 11 1 -0.001496722 0.001714478 0.000012873 12 1 -0.000924787 -0.001014679 0.000259594 13 1 0.000519993 -0.000668055 0.000521001 14 1 0.000100639 -0.001816590 0.000823213 15 1 0.002110659 -0.000261367 -0.000290815 16 1 0.000006125 0.000623488 -0.000144602 17 1 -0.002219792 -0.001325253 0.001879284 18 1 -0.000172306 0.000311941 0.000590324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524508 RMS 0.001569381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003140567 RMS 0.000879022 Search for a local minimum. Step number 11 out of a maximum of 88 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 10 11 DE= -3.95D-04 DEPred=-4.62D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 9.44D-01 DXNew= 2.4482D+00 2.8330D+00 Trust test= 8.55D-01 RLast= 9.44D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00051 0.00201 0.00357 0.00663 0.01523 Eigenvalues --- 0.02507 0.03676 0.04029 0.05375 0.05451 Eigenvalues --- 0.05585 0.06868 0.06954 0.07141 0.07245 Eigenvalues --- 0.09901 0.13319 0.15881 0.15968 0.15992 Eigenvalues --- 0.15998 0.16003 0.16025 0.16028 0.16061 Eigenvalues --- 0.16443 0.17737 0.21550 0.22493 0.24666 Eigenvalues --- 0.25182 0.29623 0.30932 0.31538 0.31801 Eigenvalues --- 0.33491 0.33496 0.33695 0.33764 0.33899 Eigenvalues --- 0.33916 0.34019 0.34168 0.34485 0.34659 Eigenvalues --- 0.34861 0.50694 0.58053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.40051958D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80161 -2.00000 2.05275 0.14564 Iteration 1 RMS(Cart)= 0.02022371 RMS(Int)= 0.00033340 Iteration 2 RMS(Cart)= 0.00031997 RMS(Int)= 0.00016909 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92122 -0.00259 -0.00714 0.00232 -0.00483 2.91639 R2 2.07083 0.00010 0.00060 -0.00044 0.00015 2.07099 R3 2.08034 -0.00314 -0.00484 0.00030 -0.00453 2.07580 R4 2.07147 -0.00020 0.00026 -0.00017 0.00009 2.07156 R5 2.87155 -0.00132 -0.00313 0.00077 -0.00237 2.86918 R6 2.08573 -0.00197 -0.00324 0.00122 -0.00201 2.08372 R7 2.07738 -0.00172 -0.00161 -0.00056 -0.00217 2.07520 R8 2.85157 0.00071 0.00170 0.00027 0.00197 2.85354 R9 2.53540 0.00095 0.00049 0.00011 0.00060 2.53600 R10 2.06465 0.00022 0.00039 0.00002 0.00041 2.06505 R11 2.07766 -0.00039 -0.00081 -0.00025 -0.00106 2.07660 R12 2.07365 0.00057 0.00215 -0.00089 0.00126 2.07491 R13 2.84495 -0.00066 0.00513 -0.00592 -0.00080 2.84415 R14 2.06189 -0.00005 -0.00024 0.00023 -0.00002 2.06187 R15 2.07584 -0.00097 -0.00308 0.00236 -0.00072 2.07512 R16 2.08458 -0.00211 -0.00372 -0.00003 -0.00375 2.08083 R17 2.07189 -0.00137 0.00020 -0.00135 -0.00115 2.07074 A1 1.93817 -0.00046 -0.00359 0.00078 -0.00281 1.93536 A2 1.94173 0.00108 0.00657 -0.00084 0.00572 1.94746 A3 1.93916 -0.00094 -0.00347 0.00097 -0.00249 1.93667 A4 1.87841 -0.00030 -0.00143 -0.00029 -0.00174 1.87667 A5 1.88351 0.00060 0.00170 -0.00077 0.00096 1.88447 A6 1.88019 0.00004 0.00025 0.00010 0.00034 1.88053 A7 1.98176 0.00159 0.00447 0.00066 0.00513 1.98688 A8 1.89069 -0.00039 0.00101 0.00131 0.00232 1.89301 A9 1.90257 0.00008 0.00074 -0.00123 -0.00048 1.90209 A10 1.90592 -0.00048 -0.00082 0.00212 0.00132 1.90724 A11 1.92194 -0.00122 -0.00554 -0.00309 -0.00863 1.91331 A12 1.85655 0.00036 -0.00010 0.00029 0.00020 1.85675 A13 2.00966 0.00073 0.00764 -0.00286 0.00529 2.01496 A14 2.09517 0.00075 0.00577 -0.00382 0.00246 2.09763 A15 2.17688 -0.00142 -0.01311 0.00589 -0.00668 2.17020 A16 1.96898 0.00039 -0.00021 0.00016 -0.00006 1.96892 A17 1.95003 -0.00096 -0.00446 0.00289 -0.00157 1.94846 A18 1.92859 0.00043 0.00279 -0.00122 0.00157 1.93016 A19 1.86060 0.00082 0.00842 -0.00178 0.00664 1.86723 A20 1.89316 -0.00084 -0.00565 -0.00109 -0.00675 1.88642 A21 1.85749 0.00015 -0.00086 0.00100 0.00013 1.85762 A22 2.23625 0.00047 -0.00853 0.00687 -0.00164 2.23461 A23 2.03760 0.00066 0.00588 -0.00149 0.00440 2.04201 A24 2.00933 -0.00114 0.00258 -0.00536 -0.00276 2.00657 A25 1.93290 -0.00031 -0.00120 0.00087 -0.00032 1.93258 A26 1.95421 -0.00099 0.00026 -0.00672 -0.00646 1.94775 A27 1.96779 0.00049 -0.00199 0.00450 0.00252 1.97031 A28 1.85908 0.00031 0.00385 -0.00232 0.00153 1.86061 A29 1.87618 0.00015 -0.00139 0.00251 0.00113 1.87731 A30 1.86820 0.00040 0.00075 0.00112 0.00187 1.87007 D1 3.05990 -0.00007 0.05369 -0.02673 0.02696 3.08686 D2 -1.10295 0.00009 0.05637 -0.02266 0.03370 -1.06925 D3 0.91035 0.00035 0.05720 -0.02226 0.03493 0.94528 D4 -1.13144 -0.00004 0.05382 -0.02714 0.02669 -1.10475 D5 0.98889 0.00012 0.05650 -0.02307 0.03343 1.02232 D6 3.00219 0.00038 0.05734 -0.02268 0.03466 3.03685 D7 0.96332 0.00011 0.05620 -0.02693 0.02928 0.99260 D8 3.08365 0.00026 0.05888 -0.02286 0.03603 3.11968 D9 -1.18623 0.00052 0.05971 -0.02246 0.03725 -1.14898 D10 1.20942 -0.00077 -0.02050 -0.00015 -0.02026 1.18916 D11 -1.98753 0.00027 0.02174 -0.01494 0.00640 -1.98113 D12 -0.90238 -0.00099 -0.02424 -0.00379 -0.02764 -0.93003 D13 2.18385 0.00005 0.01800 -0.01858 -0.00098 2.18287 D14 -2.93487 -0.00045 -0.02052 -0.00361 -0.02374 -2.95861 D15 0.15136 0.00058 0.02172 -0.01840 0.00293 0.15429 D16 2.96681 0.00031 0.08906 -0.05817 0.03111 2.99793 D17 -1.22040 0.00095 0.09660 -0.05828 0.03854 -1.18186 D18 0.84422 0.00081 0.09448 -0.05598 0.03872 0.88295 D19 -0.11647 -0.00087 0.04528 -0.04222 0.00285 -0.11362 D20 1.97951 -0.00023 0.05282 -0.04233 0.01027 1.98978 D21 -2.23906 -0.00037 0.05070 -0.04003 0.01045 -2.22860 D22 -3.10988 -0.00127 -0.03623 0.01731 -0.01912 -3.12900 D23 0.03493 -0.00088 -0.02990 0.00847 -0.02166 0.01328 D24 -0.02926 -0.00004 0.00956 0.00068 0.01047 -0.01879 D25 3.11554 0.00034 0.01589 -0.00816 0.00794 3.12349 D26 2.44518 0.00015 0.20718 -0.16840 0.03877 2.48395 D27 -1.76584 -0.00031 0.21140 -0.17512 0.03629 -1.72956 D28 0.34217 -0.00016 0.21113 -0.17533 0.03581 0.37798 D29 -0.69959 -0.00022 0.20096 -0.15967 0.04127 -0.65831 D30 1.37258 -0.00069 0.20519 -0.16640 0.03879 1.41136 D31 -2.80260 -0.00053 0.20492 -0.16660 0.03831 -2.76428 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.077709 0.001800 NO RMS Displacement 0.020237 0.001200 NO Predicted change in Energy=-4.093609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033150 -0.514314 0.199339 2 6 0 0.076359 0.379250 1.452850 3 6 0 1.398391 0.246419 2.187582 4 6 0 2.605307 0.779489 1.453156 5 1 0 3.505590 0.794391 2.072377 6 1 0 2.837275 0.177012 0.563906 7 1 0 2.420053 1.801261 1.096430 8 6 0 1.435290 -0.284348 3.419602 9 6 0 2.633957 -0.484795 4.307423 10 1 0 2.377001 -0.290207 5.357161 11 1 0 3.004087 -1.520807 4.260893 12 1 0 3.472653 0.169974 4.045468 13 1 0 0.486895 -0.617240 3.844126 14 1 0 -0.066202 1.428979 1.146904 15 1 0 -0.750364 0.140434 2.135075 16 1 0 -1.023568 -0.422404 -0.260728 17 1 0 0.711155 -0.238270 -0.559900 18 1 0 0.124843 -1.568701 0.454299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543288 0.000000 3 C 2.565372 1.518303 0.000000 4 C 3.194908 2.560424 1.510030 0.000000 5 H 4.212323 3.509385 2.180329 1.092780 0.000000 6 H 2.974925 2.907539 2.170605 1.098887 1.761616 7 H 3.490682 2.764426 2.156835 1.097994 1.773316 8 C 3.546730 2.480962 1.341994 2.523410 2.695336 9 C 4.898029 3.928928 2.560278 3.121870 2.718729 10 H 5.697559 4.580914 3.360339 4.054335 3.638663 11 H 5.170498 4.479611 3.162272 3.651544 3.225096 12 H 5.248963 4.277883 2.785704 2.800693 2.069799 13 H 3.683139 2.622924 2.078670 3.486439 3.774164 14 H 2.162258 1.102659 2.150928 2.766331 3.743915 15 H 2.165679 1.098150 2.152008 3.483379 4.306360 16 H 1.095919 2.188341 3.508195 4.189353 5.238058 17 H 1.098468 2.198968 2.873303 2.945511 3.975442 18 H 1.096220 2.189513 2.814401 3.558709 4.430782 6 7 8 9 10 6 H 0.000000 7 H 1.759500 0.000000 8 C 3.214563 3.273629 0.000000 9 C 3.807000 3.947440 1.505061 0.000000 10 H 4.837917 4.746569 2.154296 1.098108 0.000000 11 H 4.071625 4.625046 2.167423 1.101127 1.763354 12 H 3.539072 3.530707 2.179212 1.095788 1.769960 13 H 4.112781 4.139575 1.091096 2.200469 2.443098 14 H 3.215196 2.514479 3.217937 4.576272 5.162471 15 H 3.916767 3.726751 2.570512 4.069844 4.510842 16 H 3.993173 4.317996 4.428304 5.852298 6.568259 17 H 2.440447 3.134238 4.045111 5.239157 6.147304 18 H 3.227509 4.127586 3.487098 4.724094 5.544801 11 12 13 14 15 11 H 0.000000 12 H 1.767682 0.000000 13 H 2.706729 3.094349 0.000000 14 H 5.274925 4.744498 3.430442 0.000000 15 H 4.623280 4.635120 2.241814 1.762075 0.000000 16 H 6.154149 6.253818 4.378274 2.515074 2.476147 17 H 5.490216 5.385345 4.425986 2.509419 3.089068 18 H 4.773101 5.208389 3.539390 3.082578 2.551889 16 17 18 16 H 0.000000 17 H 1.769936 0.000000 18 H 1.773164 1.772683 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.359481 -0.337892 0.545121 2 6 0 1.310370 -0.465680 -0.579502 3 6 0 -0.051281 0.098847 -0.215550 4 6 0 -0.109642 1.599081 -0.054048 5 1 0 -1.129516 1.972998 0.065166 6 1 0 0.459930 1.934605 0.823769 7 1 0 0.337077 2.098741 -0.923745 8 6 0 -1.108968 -0.717720 -0.091188 9 6 0 -2.529333 -0.350712 0.245081 10 1 0 -3.235794 -0.968252 -0.325358 11 1 0 -2.750818 -0.521556 1.310087 12 1 0 -2.760356 0.698915 0.031391 13 1 0 -0.933750 -1.782891 -0.249939 14 1 0 1.692434 0.053565 -1.474079 15 1 0 1.209245 -1.523866 -0.855090 16 1 0 3.305025 -0.808532 0.252749 17 1 0 2.572488 0.713505 0.781396 18 1 0 2.010276 -0.822773 1.464168 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1722832 2.0071919 1.7002619 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2043903511 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.74D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002156 -0.000348 -0.000811 Ang= 0.27 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) = -235.855285512 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.001450589 0.001453417 -0.000283308 2 6 -0.000306528 -0.001579999 -0.001650222 3 6 -0.002114073 0.002982643 0.000386755 4 6 0.000860576 -0.001468188 -0.000211655 5 1 -0.000026244 0.000364001 -0.000055850 6 1 -0.000553380 0.000027977 0.000160224 7 1 0.000101704 0.000437225 -0.000045035 8 6 0.000439943 0.000478945 0.000028620 9 6 0.001139283 -0.000467747 0.000576057 10 1 0.000144050 0.000047560 -0.000885924 11 1 -0.000668703 0.000624378 0.000375100 12 1 -0.000641508 -0.000824946 0.000143223 13 1 0.000311877 -0.000796314 -0.000008904 14 1 0.000167563 -0.001106684 0.000410375 15 1 0.001015539 -0.000123982 -0.000260419 16 1 -0.000035580 0.000327723 -0.000061545 17 1 -0.001165626 -0.000622066 0.001063022 18 1 -0.000119482 0.000246056 0.000319487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982643 RMS 0.000842634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680659 RMS 0.000494364 Search for a local minimum. Step number 12 out of a maximum of 88 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 11 12 DE= -1.91D-04 DEPred=-4.09D-05 R= 4.67D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.1174D+00 4.8286D-01 Trust test= 4.67D+00 RLast= 1.61D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00072 0.00199 0.00315 0.00635 0.01500 Eigenvalues --- 0.01915 0.03010 0.04014 0.05373 0.05417 Eigenvalues --- 0.05562 0.06818 0.06893 0.07073 0.07225 Eigenvalues --- 0.09735 0.13324 0.15459 0.15900 0.15972 Eigenvalues --- 0.15997 0.16001 0.16013 0.16039 0.16055 Eigenvalues --- 0.16246 0.16542 0.21105 0.22019 0.24602 Eigenvalues --- 0.25189 0.28334 0.29859 0.31253 0.31583 Eigenvalues --- 0.33482 0.33528 0.33696 0.33738 0.33880 Eigenvalues --- 0.33915 0.34031 0.34134 0.34179 0.34530 Eigenvalues --- 0.34681 0.38315 0.57408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-6.05054541D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.12664 0.55377 -2.00000 2.13423 0.18536 Iteration 1 RMS(Cart)= 0.03300322 RMS(Int)= 0.00095503 Iteration 2 RMS(Cart)= 0.00100126 RMS(Int)= 0.00010453 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00010453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91639 -0.00167 -0.00443 -0.00103 -0.00546 2.91093 R2 2.07099 0.00009 0.00058 -0.00035 0.00022 2.07121 R3 2.07580 -0.00168 -0.00206 -0.00274 -0.00480 2.07100 R4 2.07156 -0.00018 0.00020 -0.00025 -0.00005 2.07150 R5 2.86918 -0.00078 -0.00200 -0.00067 -0.00267 2.86651 R6 2.08372 -0.00119 -0.00214 -0.00025 -0.00240 2.08133 R7 2.07520 -0.00090 -0.00021 -0.00207 -0.00228 2.07292 R8 2.85354 0.00015 0.00031 0.00144 0.00175 2.85529 R9 2.53600 0.00060 0.00000 0.00055 0.00056 2.53656 R10 2.06505 -0.00005 0.00010 0.00016 0.00026 2.06531 R11 2.07660 -0.00026 -0.00014 -0.00104 -0.00118 2.07542 R12 2.07491 0.00040 0.00155 -0.00005 0.00150 2.07641 R13 2.84415 0.00018 0.00708 -0.00635 0.00074 2.84489 R14 2.06187 -0.00003 -0.00034 0.00020 -0.00013 2.06174 R15 2.07512 -0.00087 -0.00325 0.00166 -0.00159 2.07354 R16 2.08083 -0.00083 -0.00138 -0.00234 -0.00372 2.07711 R17 2.07074 -0.00102 0.00126 -0.00249 -0.00123 2.06951 A1 1.93536 -0.00024 -0.00190 -0.00096 -0.00286 1.93250 A2 1.94746 0.00044 0.00307 0.00254 0.00560 1.95306 A3 1.93667 -0.00051 -0.00208 -0.00060 -0.00267 1.93400 A4 1.87667 -0.00008 -0.00028 -0.00128 -0.00156 1.87510 A5 1.88447 0.00033 0.00123 -0.00020 0.00105 1.88551 A6 1.88053 0.00009 0.00001 0.00044 0.00044 1.88097 A7 1.98688 0.00077 0.00090 0.00415 0.00506 1.99194 A8 1.89301 -0.00023 -0.00044 0.00236 0.00192 1.89494 A9 1.90209 -0.00000 0.00107 -0.00157 -0.00049 1.90160 A10 1.90724 -0.00029 -0.00169 0.00254 0.00085 1.90809 A11 1.91331 -0.00048 0.00020 -0.00809 -0.00788 1.90543 A12 1.85675 0.00021 -0.00016 0.00049 0.00032 1.85707 A13 2.01496 -0.00009 0.00472 0.00018 0.00518 2.02014 A14 2.09763 0.00029 0.00516 -0.00258 0.00287 2.10050 A15 2.17020 -0.00019 -0.01037 0.00242 -0.00767 2.16254 A16 1.96892 0.00036 -0.00041 0.00050 0.00009 1.96901 A17 1.94846 -0.00067 -0.00383 0.00149 -0.00234 1.94612 A18 1.93016 0.00015 0.00195 -0.00022 0.00173 1.93189 A19 1.86723 0.00034 0.00452 0.00210 0.00661 1.87385 A20 1.88642 -0.00031 -0.00100 -0.00504 -0.00604 1.88037 A21 1.85762 0.00012 -0.00114 0.00107 -0.00007 1.85755 A22 2.23461 0.00094 -0.00934 0.00700 -0.00231 2.23230 A23 2.04201 -0.00009 0.00342 0.00072 0.00417 2.04617 A24 2.00657 -0.00085 0.00583 -0.00772 -0.00186 2.00471 A25 1.93258 -0.00022 -0.00112 0.00055 -0.00055 1.93203 A26 1.94775 -0.00015 0.00600 -0.01056 -0.00456 1.94319 A27 1.97031 0.00025 -0.00472 0.00635 0.00164 1.97195 A28 1.86061 -0.00002 0.00348 -0.00179 0.00170 1.86231 A29 1.87731 0.00004 -0.00274 0.00317 0.00045 1.87776 A30 1.87007 0.00010 -0.00078 0.00234 0.00155 1.87162 D1 3.08686 0.00004 0.04091 -0.01071 0.03020 3.11706 D2 -1.06925 0.00002 0.03907 -0.00296 0.03611 -1.03314 D3 0.94528 0.00014 0.03922 -0.00194 0.03727 0.98255 D4 -1.10475 0.00007 0.04130 -0.01129 0.03002 -1.07474 D5 1.02232 0.00004 0.03947 -0.00354 0.03593 1.05825 D6 3.03685 0.00016 0.03961 -0.00252 0.03709 3.07394 D7 0.99260 0.00013 0.04195 -0.00942 0.03253 1.02513 D8 3.11968 0.00011 0.04011 -0.00167 0.03844 -3.12507 D9 -1.14898 0.00022 0.04026 -0.00066 0.03960 -1.10938 D10 1.18916 -0.00047 -0.00278 -0.01400 -0.01651 1.17265 D11 -1.98113 0.00011 0.02458 -0.01291 0.01142 -1.96971 D12 -0.93003 -0.00049 -0.00162 -0.02172 -0.02309 -0.95312 D13 2.18287 0.00010 0.02573 -0.02063 0.00484 2.18771 D14 -2.95861 -0.00030 -0.00059 -0.01918 -0.01952 -2.97812 D15 0.15429 0.00029 0.02677 -0.01809 0.00842 0.16271 D16 2.99793 0.00025 0.08241 -0.04009 0.04247 3.04040 D17 -1.18186 0.00047 0.08520 -0.03594 0.04941 -1.13244 D18 0.88295 0.00029 0.08259 -0.03379 0.04895 0.93189 D19 -0.11362 -0.00037 0.05452 -0.04114 0.01322 -0.10040 D20 1.98978 -0.00015 0.05731 -0.03699 0.02016 2.00994 D21 -2.22860 -0.00033 0.05469 -0.03484 0.01970 -2.20891 D22 -3.12900 -0.00075 -0.02686 0.00488 -0.02211 3.13208 D23 0.01328 -0.00036 -0.01686 -0.00319 -0.02017 -0.00690 D24 -0.01879 -0.00011 0.00229 0.00603 0.00845 -0.01034 D25 3.12349 0.00028 0.01230 -0.00205 0.01038 3.13387 D26 2.48395 -0.00001 0.22434 -0.14843 0.07591 2.55986 D27 -1.72956 -0.00028 0.23189 -0.15715 0.07474 -1.65482 D28 0.37798 -0.00008 0.23186 -0.15727 0.07460 0.45258 D29 -0.65831 -0.00039 0.21451 -0.14049 0.07402 -0.58430 D30 1.41136 -0.00066 0.22206 -0.14921 0.07284 1.48421 D31 -2.76428 -0.00046 0.22202 -0.14933 0.07270 -2.69158 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.129035 0.001800 NO RMS Displacement 0.033019 0.001200 NO Predicted change in Energy=-7.175722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030637 -0.520392 0.203365 2 6 0 0.073945 0.380473 1.448491 3 6 0 1.391585 0.262102 2.190629 4 6 0 2.607784 0.773816 1.454422 5 1 0 3.511987 0.759135 2.068155 6 1 0 2.813079 0.179324 0.554079 7 1 0 2.450090 1.807012 1.115346 8 6 0 1.430714 -0.269140 3.422696 9 6 0 2.634682 -0.477558 4.302130 10 1 0 2.368124 -0.356446 5.359617 11 1 0 3.038818 -1.493842 4.192610 12 1 0 3.449514 0.220913 4.084164 13 1 0 0.484454 -0.597765 3.855058 14 1 0 -0.077011 1.426460 1.138356 15 1 0 -0.748196 0.138692 2.133263 16 1 0 -1.010851 -0.409557 -0.274327 17 1 0 0.729716 -0.272177 -0.545839 18 1 0 0.097776 -1.574926 0.473747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540400 0.000000 3 C 2.565976 1.516890 0.000000 4 C 3.193961 2.564194 1.510957 0.000000 5 H 4.202953 3.513901 2.181317 1.092916 0.000000 6 H 2.949461 2.888474 2.169283 1.098264 1.765525 7 H 3.521722 2.791427 2.159494 1.098787 1.770174 8 C 3.544399 2.481996 1.342288 2.519396 2.687718 9 C 4.889339 3.928975 2.559457 3.110643 2.699948 10 H 5.689277 4.593824 3.373235 4.072527 3.658779 11 H 5.126718 4.453506 3.131237 3.581304 3.132588 12 H 5.265129 4.285638 2.796827 2.815982 2.087553 13 H 3.688653 2.630025 2.081486 3.486089 3.768310 14 H 2.160230 1.101390 2.149368 2.781001 3.767061 15 H 2.161894 1.096944 2.144105 3.482357 4.305618 16 H 1.096036 2.183811 3.506969 4.181323 5.225813 17 H 1.095926 2.198485 2.865621 2.936373 3.954441 18 H 1.096193 2.185012 2.827773 3.574696 4.432472 6 7 8 9 10 6 H 0.000000 7 H 1.759587 0.000000 8 C 3.215745 3.267017 0.000000 9 C 3.809357 3.925421 1.505450 0.000000 10 H 4.855742 4.764568 2.153607 1.097269 0.000000 11 H 4.011153 4.551021 2.163022 1.099161 1.762216 12 H 3.587238 3.511188 2.180194 1.095136 1.769048 13 H 4.113736 4.141582 1.091027 2.199501 2.422839 14 H 3.201460 2.555697 3.219705 4.581269 5.193889 15 H 3.895914 3.748131 2.564491 4.065417 4.512868 16 H 3.956700 4.338489 4.432712 5.851367 6.569750 17 H 2.398765 3.168951 4.029973 5.212857 6.129103 18 H 3.233684 4.169237 3.489713 4.721930 5.523667 11 12 13 14 15 11 H 0.000000 12 H 1.766583 0.000000 13 H 2.727943 3.084527 0.000000 14 H 5.250240 4.750527 3.434123 0.000000 15 H 4.609507 4.629638 2.241957 1.760305 0.000000 16 H 6.126093 6.268077 4.395814 2.497737 2.483154 17 H 5.410852 5.392343 4.419735 2.524419 3.087171 18 H 4.741966 5.243500 3.540851 3.079054 2.531037 16 17 18 16 H 0.000000 17 H 1.766965 0.000000 18 H 1.773910 1.770893 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.356228 -0.331204 0.549772 2 6 0 1.314991 -0.464812 -0.577529 3 6 0 -0.050438 0.097333 -0.230322 4 6 0 -0.117650 1.596523 -0.054528 5 1 0 -1.137393 1.960493 0.094191 6 1 0 0.477556 1.927954 0.806904 7 1 0 0.295946 2.109415 -0.933853 8 6 0 -1.106753 -0.720192 -0.097696 9 6 0 -2.523936 -0.350918 0.251032 10 1 0 -3.233961 -1.017711 -0.254192 11 1 0 -2.709385 -0.450981 1.329804 12 1 0 -2.779087 0.676843 -0.028125 13 1 0 -0.936199 -1.786108 -0.256046 14 1 0 1.701570 0.044534 -1.474293 15 1 0 1.211549 -1.524034 -0.843301 16 1 0 3.311974 -0.775942 0.249688 17 1 0 2.548043 0.716692 0.807018 18 1 0 2.014735 -0.841537 1.457837 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1710129 2.0102040 1.7043170 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3284972079 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.79D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001995 -0.000392 -0.001248 Ang= 0.27 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) = -235.855217916 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0104 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 0.000144747 0.000186959 0.000106537 2 6 -0.000013383 -0.000164500 -0.000086747 3 6 0.000040759 0.000364110 -0.000014086 4 6 -0.000064433 0.000233052 0.000252952 5 1 -0.000094214 -0.000218524 -0.000290912 6 1 -0.000036242 -0.000098706 0.000186595 7 1 -0.000228399 0.000074239 -0.000246783 8 6 -0.000171347 0.001274157 -0.000057833 9 6 0.000275758 0.000064536 0.000676776 10 1 0.000233482 0.000210649 -0.000601874 11 1 0.000140689 -0.000462863 0.000567110 12 1 -0.000223738 -0.000516255 -0.000048064 13 1 0.000072281 -0.000828894 -0.000482312 14 1 0.000136596 -0.000268669 0.000006627 15 1 -0.000077624 -0.000017551 -0.000163270 16 1 -0.000063431 0.000009227 0.000015265 17 1 -0.000026750 0.000034191 0.000159258 18 1 -0.000044750 0.000124840 0.000020761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274157 RMS 0.000313082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030915 RMS 0.000287708 Search for a local minimum. Step number 13 out of a maximum of 88 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 11 12 13 DE= 6.76D-05 DEPred=-7.18D-05 R=-9.42D-01 Trust test=-9.42D-01 RLast= 2.34D-01 DXMaxT set to 1.22D+00 ITU= -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00066 0.00200 0.00319 0.00636 0.01485 Eigenvalues --- 0.01970 0.03017 0.04001 0.05363 0.05396 Eigenvalues --- 0.05579 0.06842 0.06891 0.07100 0.07227 Eigenvalues --- 0.09784 0.13337 0.15533 0.15898 0.15969 Eigenvalues --- 0.15997 0.16000 0.16016 0.16029 0.16050 Eigenvalues --- 0.16266 0.16508 0.21163 0.21854 0.24440 Eigenvalues --- 0.25174 0.28676 0.29893 0.31168 0.31553 Eigenvalues --- 0.33487 0.33518 0.33696 0.33749 0.33891 Eigenvalues --- 0.33916 0.34017 0.34105 0.34173 0.34508 Eigenvalues --- 0.34682 0.38467 0.57423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-5.75494706D-04. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33580 0.66420 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.08159263 RMS(Int)= 0.02471573 Iteration 2 RMS(Cart)= 0.03214929 RMS(Int)= 0.00119923 Iteration 3 RMS(Cart)= 0.00125241 RMS(Int)= 0.00001943 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001939 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91093 -0.00045 0.00363 -0.00235 0.00127 2.91221 R2 2.07121 0.00005 -0.00015 0.00001 -0.00014 2.07107 R3 2.07100 -0.00012 0.00319 -0.00192 0.00127 2.07227 R4 2.07150 -0.00012 0.00003 0.00027 0.00030 2.07181 R5 2.86651 -0.00008 0.00177 -0.00087 0.00090 2.86741 R6 2.08133 -0.00028 0.00159 -0.00053 0.00106 2.08239 R7 2.07292 -0.00004 0.00151 -0.00094 0.00057 2.07349 R8 2.85529 -0.00030 -0.00116 0.00125 0.00008 2.85538 R9 2.53656 0.00016 -0.00037 0.00141 0.00104 2.53760 R10 2.06531 -0.00024 -0.00017 -0.00010 -0.00027 2.06504 R11 2.07542 -0.00011 0.00078 -0.00046 0.00033 2.07574 R12 2.07641 0.00018 -0.00100 0.00020 -0.00080 2.07561 R13 2.84489 0.00079 -0.00049 -0.00635 -0.00684 2.83805 R14 2.06174 -0.00000 0.00009 0.00081 0.00089 2.06264 R15 2.07354 -0.00061 0.00105 0.00223 0.00329 2.07683 R16 2.07711 0.00042 0.00247 -0.00066 0.00181 2.07893 R17 2.06951 -0.00049 0.00082 -0.00316 -0.00234 2.06716 A1 1.93250 -0.00001 0.00190 -0.00146 0.00044 1.93294 A2 1.95306 -0.00014 -0.00372 0.00256 -0.00116 1.95190 A3 1.93400 -0.00004 0.00177 -0.00126 0.00052 1.93452 A4 1.87510 0.00009 0.00104 -0.00086 0.00018 1.87528 A5 1.88551 0.00002 -0.00069 0.00053 -0.00016 1.88536 A6 1.88097 0.00009 -0.00029 0.00049 0.00019 1.88117 A7 1.99194 -0.00000 -0.00336 0.00243 -0.00093 1.99101 A8 1.89494 -0.00006 -0.00128 0.00027 -0.00100 1.89393 A9 1.90160 -0.00008 0.00032 0.00070 0.00101 1.90261 A10 1.90809 -0.00007 -0.00056 -0.00033 -0.00088 1.90720 A11 1.90543 0.00017 0.00524 -0.00365 0.00158 1.90701 A12 1.85707 0.00004 -0.00021 0.00050 0.00029 1.85737 A13 2.02014 -0.00061 -0.00344 -0.00318 -0.00655 2.01359 A14 2.10050 -0.00016 -0.00191 -0.00372 -0.00555 2.09496 A15 2.16254 0.00077 0.00509 0.00692 0.01209 2.17462 A16 1.96901 0.00023 -0.00006 0.00337 0.00331 1.97232 A17 1.94612 -0.00029 0.00155 -0.00132 0.00024 1.94636 A18 1.93189 -0.00008 -0.00115 -0.00048 -0.00163 1.93026 A19 1.87385 -0.00012 -0.00439 0.00174 -0.00265 1.87120 A20 1.88037 0.00020 0.00401 -0.00425 -0.00024 1.88014 A21 1.85755 0.00007 0.00005 0.00075 0.00080 1.85834 A22 2.23230 0.00103 0.00153 0.01328 0.01481 2.24711 A23 2.04617 -0.00064 -0.00277 -0.00152 -0.00429 2.04189 A24 2.00471 -0.00039 0.00124 -0.01177 -0.01053 1.99418 A25 1.93203 -0.00012 0.00037 -0.00074 -0.00039 1.93163 A26 1.94319 0.00056 0.00303 -0.01042 -0.00740 1.93578 A27 1.97195 0.00001 -0.00109 0.00800 0.00691 1.97886 A28 1.86231 -0.00027 -0.00113 -0.00367 -0.00482 1.85749 A29 1.87776 -0.00005 -0.00030 0.00345 0.00313 1.88090 A30 1.87162 -0.00016 -0.00103 0.00326 0.00224 1.87385 D1 3.11706 0.00010 -0.02006 0.00201 -0.01805 3.09901 D2 -1.03314 -0.00003 -0.02398 0.00343 -0.02056 -1.05370 D3 0.98255 -0.00006 -0.02475 0.00454 -0.02021 0.96233 D4 -1.07474 0.00011 -0.01994 0.00163 -0.01830 -1.09304 D5 1.05825 -0.00002 -0.02386 0.00305 -0.02081 1.03744 D6 3.07394 -0.00005 -0.02463 0.00417 -0.02046 3.05347 D7 1.02513 0.00011 -0.02161 0.00312 -0.01849 1.00665 D8 -3.12507 -0.00003 -0.02553 0.00454 -0.02099 3.13712 D9 -1.10938 -0.00006 -0.02630 0.00565 -0.02065 -1.13003 D10 1.17265 -0.00011 0.01097 -0.02710 -0.01610 1.15654 D11 -1.96971 -0.00006 -0.00758 -0.01248 -0.02010 -1.98981 D12 -0.95312 0.00002 0.01534 -0.02888 -0.01351 -0.96663 D13 2.18771 0.00007 -0.00322 -0.01426 -0.01750 2.17021 D14 -2.97812 -0.00009 0.01296 -0.02725 -0.01425 -2.99238 D15 0.16271 -0.00003 -0.00559 -0.01263 -0.01824 0.14446 D16 3.04040 0.00017 -0.02821 -0.04570 -0.07390 2.96651 D17 -1.13244 -0.00003 -0.03282 -0.04200 -0.07480 -1.20725 D18 0.93189 -0.00019 -0.03251 -0.04221 -0.07471 0.85718 D19 -0.10040 0.00011 -0.00878 -0.06089 -0.06969 -0.17009 D20 2.00994 -0.00009 -0.01339 -0.05719 -0.07060 1.93934 D21 -2.20891 -0.00024 -0.01308 -0.05741 -0.07051 -2.27941 D22 3.13208 -0.00018 0.01469 -0.01268 0.00198 3.13406 D23 -0.00690 0.00013 0.01340 -0.00874 0.00464 -0.00226 D24 -0.01034 -0.00012 -0.00561 0.00318 -0.00241 -0.01275 D25 3.13387 0.00019 -0.00690 0.00712 0.00025 3.13412 D26 2.55986 -0.00022 -0.05042 -0.22504 -0.27547 2.28440 D27 -1.65482 -0.00027 -0.04964 -0.23680 -0.28643 -1.94125 D28 0.45258 -0.00007 -0.04955 -0.23449 -0.28405 0.16853 D29 -0.58430 -0.00052 -0.04916 -0.22889 -0.27805 -0.86235 D30 1.48421 -0.00057 -0.04838 -0.24065 -0.28902 1.19519 D31 -2.69158 -0.00037 -0.04829 -0.23834 -0.28664 -2.97822 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.427171 0.001800 NO RMS Displacement 0.109575 0.001200 NO Predicted change in Energy=-4.344833D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016061 -0.501169 0.190018 2 6 0 0.072025 0.365403 1.461317 3 6 0 1.396614 0.257358 2.193569 4 6 0 2.593603 0.803344 1.450439 5 1 0 3.489757 0.867277 2.072510 6 1 0 2.845519 0.181918 0.580421 7 1 0 2.382406 1.809516 1.063890 8 6 0 1.444445 -0.289698 3.418992 9 6 0 2.636121 -0.501093 4.308210 10 1 0 2.433731 -0.130518 5.322869 11 1 0 2.866263 -1.572200 4.408353 12 1 0 3.541385 -0.005136 3.946090 13 1 0 0.501081 -0.638598 3.842908 14 1 0 -0.104081 1.416510 1.181209 15 1 0 -0.741756 0.085283 2.141936 16 1 0 -1.006912 -0.415467 -0.270421 17 1 0 0.723001 -0.198938 -0.561630 18 1 0 0.158430 -1.557669 0.425283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541074 0.000000 3 C 2.566171 1.517367 0.000000 4 C 3.178170 2.559349 1.511002 0.000000 5 H 4.207990 3.508038 2.183553 1.092772 0.000000 6 H 2.967771 2.915805 2.169623 1.098436 1.763828 7 H 3.443191 2.753411 2.158044 1.098366 1.769564 8 C 3.550221 2.478948 1.342840 2.527945 2.708303 9 C 4.898324 3.928130 2.565801 3.141691 2.756717 10 H 5.699564 4.553589 3.319424 3.986650 3.560284 11 H 5.220082 4.499677 3.226828 3.803526 3.434524 12 H 5.197071 4.283440 2.782135 2.789302 2.067383 13 H 3.691873 2.619939 2.079672 3.490238 3.786048 14 H 2.160486 1.101952 2.149556 2.779560 3.743226 15 H 2.163457 1.097246 2.145904 3.481150 4.303724 16 H 1.095963 2.184670 3.507261 4.172598 5.230181 17 H 1.096600 2.198765 2.872818 2.924404 3.966162 18 H 1.096353 2.186102 2.820330 3.543360 4.437506 6 7 8 9 10 6 H 0.000000 7 H 1.759912 0.000000 8 C 3.200456 3.291349 0.000000 9 C 3.795625 3.991103 1.501829 0.000000 10 H 4.770535 4.680307 2.151459 1.099009 0.000000 11 H 4.210751 4.780749 2.155276 1.100120 1.761213 12 H 3.441940 3.597676 2.180818 1.093895 1.771479 13 H 4.100422 4.153985 1.091500 2.189478 2.486678 14 H 3.253506 2.520086 3.211969 4.578651 5.097757 15 H 3.913594 3.727674 2.559484 4.055446 4.499847 16 H 3.990242 4.268303 4.431336 5.851743 6.572984 17 H 2.440167 3.070802 4.046488 5.240865 6.128508 18 H 3.204791 4.085563 3.496266 4.725720 5.585705 11 12 13 14 15 11 H 0.000000 12 H 1.767814 0.000000 13 H 2.604886 3.107309 0.000000 14 H 5.307522 4.791144 3.416772 0.000000 15 H 4.571838 4.648489 2.227544 1.761190 0.000000 16 H 6.183078 6.215654 4.386719 2.505688 2.478009 17 H 5.583919 5.319811 4.431986 2.516192 3.087971 18 H 4.816370 5.123556 3.555595 3.079948 2.540969 16 17 18 16 H 0.000000 17 H 1.767566 0.000000 18 H 1.773881 1.771691 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.354916 -0.340425 0.545103 2 6 0 1.304016 -0.482785 -0.573044 3 6 0 -0.052524 0.101613 -0.225655 4 6 0 -0.086818 1.602790 -0.057074 5 1 0 -1.101643 2.000980 0.018599 6 1 0 0.454662 1.919438 0.844644 7 1 0 0.404362 2.098185 -0.905445 8 6 0 -1.118141 -0.704910 -0.094506 9 6 0 -2.534480 -0.342769 0.249483 10 1 0 -3.236416 -0.808422 -0.456401 11 1 0 -2.803864 -0.716735 1.248406 12 1 0 -2.720673 0.735145 0.243275 13 1 0 -0.953526 -1.772583 -0.250549 14 1 0 1.690097 0.008502 -1.480722 15 1 0 1.187685 -1.545281 -0.821075 16 1 0 3.297995 -0.817226 0.254591 17 1 0 2.573106 0.710807 0.768341 18 1 0 2.006401 -0.813893 1.470497 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1627234 2.0072476 1.6991528 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2244552589 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.65D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.005102 0.001078 0.004609 Ang= -0.80 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) = -235.855683975 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0104 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 0.000487438 0.000446854 0.000072447 2 6 -0.000237924 -0.000368602 -0.000523395 3 6 -0.000602215 0.000635846 0.000412959 4 6 0.000496170 -0.000411016 0.000384862 5 1 -0.000041724 -0.000122874 0.000109044 6 1 -0.000276993 0.000009151 -0.000036915 7 1 -0.000084823 0.000122321 -0.000014829 8 6 -0.000377147 0.000784498 -0.000929090 9 6 0.000805315 -0.000406981 0.000905276 10 1 0.000324146 -0.000073812 -0.000575056 11 1 -0.000092340 0.000356094 0.000227282 12 1 -0.000198306 -0.000117033 -0.000117896 13 1 0.000008153 -0.000344692 -0.000229706 14 1 0.000104821 -0.000603250 0.000128160 15 1 0.000144328 -0.000033714 -0.000306383 16 1 -0.000072757 0.000086234 -0.000017799 17 1 -0.000263189 -0.000162450 0.000456349 18 1 -0.000122955 0.000203424 0.000054690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929090 RMS 0.000373767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085000 RMS 0.000295485 Search for a local minimum. Step number 14 out of a maximum of 88 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 11 12 13 14 DE= -4.66D-04 DEPred=-4.34D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 2.0587D+00 2.1616D+00 Trust test= 1.07D+00 RLast= 7.21D-01 DXMaxT set to 2.06D+00 ITU= 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00069 0.00197 0.00299 0.00610 0.01487 Eigenvalues --- 0.01737 0.03027 0.04006 0.05367 0.05400 Eigenvalues --- 0.05567 0.06804 0.06880 0.07179 0.07228 Eigenvalues --- 0.09809 0.13366 0.15465 0.15897 0.15979 Eigenvalues --- 0.15999 0.16014 0.16031 0.16044 0.16160 Eigenvalues --- 0.16208 0.16582 0.20921 0.22174 0.25057 Eigenvalues --- 0.25278 0.27923 0.29885 0.31451 0.31798 Eigenvalues --- 0.33488 0.33527 0.33692 0.33739 0.33849 Eigenvalues --- 0.33918 0.34026 0.34138 0.34231 0.34516 Eigenvalues --- 0.34691 0.37716 0.57959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.96386837D-04. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.67992 0.69730 -2.00000 0.62278 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04857699 RMS(Int)= 0.00264529 Iteration 2 RMS(Cart)= 0.00275136 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00003289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91221 -0.00079 -0.00364 0.00073 -0.00291 2.90930 R2 2.07107 0.00008 0.00012 0.00014 0.00026 2.07133 R3 2.07227 -0.00054 -0.00293 0.00143 -0.00150 2.07077 R4 2.07181 -0.00020 0.00008 -0.00016 -0.00008 2.07173 R5 2.86741 0.00000 -0.00159 0.00135 -0.00024 2.86717 R6 2.08239 -0.00062 -0.00133 0.00024 -0.00109 2.08130 R7 2.07349 -0.00029 -0.00140 0.00089 -0.00051 2.07299 R8 2.85538 -0.00029 0.00124 -0.00163 -0.00039 2.85499 R9 2.53760 -0.00072 0.00110 -0.00240 -0.00130 2.53630 R10 2.06504 0.00002 -0.00008 0.00035 0.00027 2.06531 R11 2.07574 -0.00004 -0.00074 0.00052 -0.00022 2.07553 R12 2.07561 0.00013 0.00074 -0.00031 0.00043 2.07604 R13 2.83805 0.00096 -0.00314 0.00345 0.00031 2.83835 R14 2.06264 0.00001 0.00044 0.00009 0.00053 2.06317 R15 2.07683 -0.00062 0.00050 -0.00039 0.00011 2.07694 R16 2.07893 -0.00035 -0.00155 0.00051 -0.00104 2.07788 R17 2.06716 -0.00018 -0.00258 0.00173 -0.00085 2.06631 A1 1.93294 -0.00005 -0.00189 0.00069 -0.00120 1.93174 A2 1.95190 -0.00007 0.00336 -0.00201 0.00135 1.95325 A3 1.93452 -0.00010 -0.00178 0.00098 -0.00080 1.93372 A4 1.87528 0.00009 -0.00095 0.00100 0.00005 1.87533 A5 1.88536 0.00006 0.00074 -0.00055 0.00019 1.88555 A6 1.88117 0.00008 0.00053 -0.00008 0.00045 1.88161 A7 1.99101 0.00003 0.00314 -0.00180 0.00135 1.99237 A8 1.89393 -0.00006 0.00052 -0.00138 -0.00084 1.89309 A9 1.90261 -0.00011 0.00032 -0.00029 0.00003 1.90264 A10 1.90720 -0.00008 -0.00025 -0.00055 -0.00078 1.90642 A11 1.90701 0.00017 -0.00441 0.00441 -0.00000 1.90700 A12 1.85737 0.00004 0.00052 -0.00036 0.00016 1.85753 A13 2.01359 0.00027 -0.00061 0.00187 0.00133 2.01492 A14 2.09496 0.00082 -0.00135 0.00403 0.00274 2.09769 A15 2.17462 -0.00108 0.00182 -0.00594 -0.00406 2.17056 A16 1.97232 -0.00012 0.00241 -0.00311 -0.00070 1.97161 A17 1.94636 -0.00025 -0.00208 0.00073 -0.00136 1.94500 A18 1.93026 -0.00003 0.00030 -0.00047 -0.00017 1.93009 A19 1.87120 0.00022 0.00317 -0.00018 0.00300 1.87419 A20 1.88014 0.00013 -0.00428 0.00315 -0.00113 1.87901 A21 1.85834 0.00007 0.00036 0.00016 0.00052 1.85886 A22 2.24711 -0.00052 0.00792 -0.00713 0.00079 2.24790 A23 2.04189 0.00017 0.00008 0.00132 0.00140 2.04328 A24 1.99418 0.00035 -0.00801 0.00582 -0.00219 1.99198 A25 1.93163 0.00022 -0.00083 0.00302 0.00217 1.93380 A26 1.93578 0.00024 -0.00729 0.00310 -0.00420 1.93159 A27 1.97886 -0.00032 0.00539 -0.00485 0.00054 1.97940 A28 1.85749 -0.00015 -0.00189 0.00049 -0.00142 1.85606 A29 1.88090 -0.00004 0.00204 -0.00109 0.00094 1.88184 A30 1.87385 0.00004 0.00249 -0.00055 0.00195 1.87580 D1 3.09901 0.00013 0.01253 0.00445 0.01698 3.11599 D2 -1.05370 0.00002 0.01476 0.00152 0.01627 -1.03743 D3 0.96233 -0.00003 0.01583 0.00019 0.01602 0.97836 D4 -1.09304 0.00016 0.01228 0.00484 0.01712 -1.07592 D5 1.03744 0.00004 0.01451 0.00191 0.01642 1.05386 D6 3.05347 -0.00000 0.01558 0.00059 0.01617 3.06964 D7 1.00665 0.00016 0.01399 0.00405 0.01805 1.02470 D8 3.13712 0.00004 0.01623 0.00112 0.01735 -3.12871 D9 -1.13003 -0.00001 0.01730 -0.00020 0.01710 -1.11293 D10 1.15654 -0.00017 -0.02108 0.00211 -0.01888 1.13766 D11 -1.98981 -0.00002 -0.00192 -0.00679 -0.00880 -1.99861 D12 -0.96663 -0.00006 -0.02377 0.00553 -0.01815 -0.98478 D13 2.17021 0.00009 -0.00462 -0.00337 -0.00807 2.16214 D14 -2.99238 -0.00016 -0.02179 0.00380 -0.01790 -3.01028 D15 0.14446 -0.00001 -0.00264 -0.00510 -0.00782 0.13664 D16 2.96651 0.00019 -0.01113 0.00861 -0.00248 2.96403 D17 -1.20725 0.00021 -0.00681 0.00669 -0.00008 -1.20733 D18 0.85718 0.00011 -0.00750 0.00705 -0.00041 0.85677 D19 -0.17009 0.00002 -0.03095 0.01794 -0.01305 -0.18314 D20 1.93934 0.00005 -0.02663 0.01602 -0.01066 1.92869 D21 -2.27941 -0.00005 -0.02732 0.01637 -0.01099 -2.29040 D22 3.13406 -0.00018 -0.01719 0.01072 -0.00655 3.12752 D23 -0.00226 -0.00005 -0.01114 0.00614 -0.00506 -0.00732 D24 -0.01275 -0.00001 0.00347 0.00098 0.00450 -0.00825 D25 3.13412 0.00012 0.00952 -0.00361 0.00599 3.14010 D26 2.28440 -0.00018 -0.10690 -0.02078 -0.12769 2.15671 D27 -1.94125 -0.00007 -0.11442 -0.01632 -0.13073 -2.07198 D28 0.16853 -0.00007 -0.11270 -0.01818 -0.13090 0.03763 D29 -0.86235 -0.00030 -0.11282 -0.01631 -0.12913 -0.99148 D30 1.19519 -0.00020 -0.12034 -0.01185 -0.13217 1.06302 D31 -2.97822 -0.00019 -0.11862 -0.01371 -0.13234 -3.11056 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.200814 0.001800 NO RMS Displacement 0.048576 0.001200 NO Predicted change in Energy=-1.036790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006638 -0.492543 0.181346 2 6 0 0.065670 0.354718 1.464735 3 6 0 1.390101 0.258166 2.198615 4 6 0 2.584659 0.811843 1.457687 5 1 0 3.477922 0.885143 2.083122 6 1 0 2.842041 0.190258 0.589530 7 1 0 2.366675 1.815981 1.068970 8 6 0 1.446280 -0.296289 3.419599 9 6 0 2.641973 -0.504667 4.304403 10 1 0 2.490914 -0.028209 5.283238 11 1 0 2.796820 -1.575203 4.501951 12 1 0 3.569992 -0.111402 3.880435 13 1 0 0.507829 -0.657245 3.845051 14 1 0 -0.126409 1.406351 1.199775 15 1 0 -0.744707 0.051704 2.139146 16 1 0 -0.993136 -0.401361 -0.287628 17 1 0 0.738920 -0.179211 -0.558085 18 1 0 0.166666 -1.551910 0.404070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539534 0.000000 3 C 2.565894 1.517241 0.000000 4 C 3.169430 2.560141 1.510795 0.000000 5 H 4.202014 3.508164 2.182988 1.092914 0.000000 6 H 2.957668 2.915693 2.168386 1.098321 1.765794 7 H 3.427794 2.754368 2.157912 1.098595 1.769133 8 C 3.554682 2.480200 1.342155 2.524473 2.703613 9 C 4.900497 3.929324 2.565821 3.136921 2.750359 10 H 5.699357 4.539759 3.287659 3.917820 3.471187 11 H 5.262999 4.517573 3.262738 3.874345 3.516808 12 H 5.159536 4.281723 2.777954 2.773621 2.057162 13 H 3.703313 2.624019 2.080176 3.488689 3.782170 14 H 2.158088 1.101376 2.148444 2.787445 3.747420 15 H 2.161928 1.096978 2.145593 3.482367 4.304458 16 H 1.096098 2.182544 3.506593 4.161563 5.221677 17 H 1.095806 2.197759 2.866135 2.907280 3.951070 18 H 1.096311 2.184134 2.827289 3.541769 4.441043 6 7 8 9 10 6 H 0.000000 7 H 1.760344 0.000000 8 C 3.192831 3.291545 0.000000 9 C 3.784604 3.991142 1.501992 0.000000 10 H 4.711891 4.601796 2.153202 1.099068 0.000000 11 H 4.292545 4.844638 2.151991 1.099569 1.759880 12 H 3.383928 3.614847 2.180988 1.093447 1.771775 13 H 4.094535 4.156775 1.091782 2.188345 2.529169 14 H 3.265421 2.529896 3.209354 4.577623 5.057965 15 H 3.909638 3.733450 2.561461 4.058015 4.512310 16 H 3.978442 4.247976 4.439068 5.857596 6.581216 17 H 2.424179 3.045930 4.041786 5.231760 6.100274 18 H 3.197996 4.077355 3.508193 4.736714 5.615165 11 12 13 14 15 11 H 0.000000 12 H 1.768273 0.000000 13 H 2.552184 3.110633 0.000000 14 H 5.323467 4.811745 3.414406 0.000000 15 H 4.557641 4.655676 2.231942 1.760619 0.000000 16 H 6.219465 6.187000 4.404248 2.496279 2.481172 17 H 5.638059 5.264982 4.435033 2.520490 3.086993 18 H 4.869383 5.073738 3.571718 3.077393 2.532325 16 17 18 16 H 0.000000 17 H 1.767064 0.000000 18 H 1.774077 1.771304 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.356273 -0.330096 0.544459 2 6 0 1.304296 -0.492281 -0.567839 3 6 0 -0.052524 0.096595 -0.229781 4 6 0 -0.085173 1.597723 -0.062291 5 1 0 -1.100217 1.997431 0.003884 6 1 0 0.451090 1.912426 0.843078 7 1 0 0.413044 2.091651 -0.907705 8 6 0 -1.120732 -0.704374 -0.092817 9 6 0 -2.535458 -0.335643 0.251517 10 1 0 -3.230823 -0.692139 -0.521353 11 1 0 -2.844177 -0.816325 1.191032 12 1 0 -2.687802 0.740863 0.367928 13 1 0 -0.961960 -1.774209 -0.241923 14 1 0 1.688523 -0.015941 -1.483535 15 1 0 1.188867 -1.558647 -0.797837 16 1 0 3.303959 -0.796774 0.251998 17 1 0 2.562395 0.723966 0.761851 18 1 0 2.017014 -0.803847 1.473093 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1920941 2.0057430 1.6994064 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.3053786072 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000238 0.000443 Ang= -0.06 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) = -235.855762859 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0104 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 -0.000025219 -0.000161579 0.000042934 2 6 0.000014311 0.000220125 0.000111560 3 6 -0.000029000 -0.000230684 -0.000238853 4 6 0.000348338 0.000172891 0.000202404 5 1 -0.000158575 -0.000134029 -0.000194369 6 1 -0.000064063 0.000117219 -0.000093375 7 1 -0.000007663 0.000006110 -0.000008000 8 6 -0.000636379 0.000055189 -0.000143500 9 6 0.000415890 -0.000352921 0.000654479 10 1 0.000220403 -0.000039249 -0.000180082 11 1 0.000079236 0.000310174 -0.000011575 12 1 -0.000128834 0.000016507 0.000065377 13 1 -0.000023319 0.000081926 -0.000158086 14 1 0.000042358 -0.000171249 0.000061544 15 1 -0.000008847 0.000009090 -0.000159714 16 1 -0.000002176 -0.000042897 -0.000003122 17 1 0.000012077 0.000020682 0.000136649 18 1 -0.000048538 0.000122695 -0.000084270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654479 RMS 0.000192442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000787212 RMS 0.000135089 Search for a local minimum. Step number 15 out of a maximum of 88 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 14 15 DE= -7.89D-05 DEPred=-1.04D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 3.4623D+00 9.7942D-01 Trust test= 7.61D-01 RLast= 3.26D-01 DXMaxT set to 2.06D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00109 0.00196 0.00297 0.00558 0.01496 Eigenvalues --- 0.01873 0.03043 0.04001 0.05367 0.05397 Eigenvalues --- 0.05578 0.06801 0.06880 0.07174 0.07226 Eigenvalues --- 0.09817 0.13366 0.15625 0.15886 0.15936 Eigenvalues --- 0.15990 0.16007 0.16025 0.16044 0.16091 Eigenvalues --- 0.16198 0.16591 0.20970 0.21606 0.24190 Eigenvalues --- 0.25188 0.27944 0.29949 0.31218 0.31703 Eigenvalues --- 0.33488 0.33537 0.33696 0.33712 0.33855 Eigenvalues --- 0.33915 0.34047 0.34139 0.34195 0.34563 Eigenvalues --- 0.34689 0.37593 0.57791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.55596047D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.67540 -1.29220 0.53382 -0.34583 0.42880 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02752469 RMS(Int)= 0.00068168 Iteration 2 RMS(Cart)= 0.00070469 RMS(Int)= 0.00003582 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90930 -0.00004 -0.00023 0.00037 0.00015 2.90944 R2 2.07133 -0.00000 0.00017 -0.00017 0.00001 2.07133 R3 2.07077 -0.00008 0.00054 -0.00079 -0.00024 2.07053 R4 2.07173 -0.00014 -0.00027 -0.00017 -0.00045 2.07128 R5 2.86717 -0.00004 0.00052 -0.00148 -0.00096 2.86621 R6 2.08130 -0.00019 -0.00033 -0.00033 -0.00066 2.08064 R7 2.07299 -0.00009 0.00043 -0.00074 -0.00031 2.07268 R8 2.85499 0.00020 -0.00131 0.00239 0.00108 2.85607 R9 2.53630 0.00017 -0.00182 0.00254 0.00072 2.53703 R10 2.06531 -0.00025 0.00015 -0.00124 -0.00109 2.06422 R11 2.07553 -0.00001 0.00021 -0.00027 -0.00007 2.07546 R12 2.07604 0.00001 0.00012 0.00018 0.00030 2.07635 R13 2.83835 0.00079 0.00471 0.00030 0.00501 2.84336 R14 2.06317 -0.00007 -0.00017 -0.00036 -0.00053 2.06264 R15 2.07694 -0.00021 -0.00151 0.00004 -0.00148 2.07546 R16 2.07788 -0.00029 0.00009 -0.00127 -0.00118 2.07670 R17 2.06631 -0.00013 0.00147 -0.00143 0.00004 2.06635 A1 1.93174 0.00006 0.00036 0.00022 0.00058 1.93232 A2 1.95325 -0.00017 -0.00129 0.00027 -0.00103 1.95222 A3 1.93372 0.00010 0.00043 0.00018 0.00062 1.93434 A4 1.87533 0.00006 0.00080 -0.00048 0.00031 1.87564 A5 1.88555 -0.00006 -0.00027 0.00006 -0.00020 1.88534 A6 1.88161 0.00002 -0.00000 -0.00028 -0.00028 1.88133 A7 1.99237 -0.00008 -0.00113 0.00066 -0.00047 1.99190 A8 1.89309 0.00006 -0.00110 0.00175 0.00066 1.89376 A9 1.90264 -0.00008 -0.00036 -0.00028 -0.00065 1.90199 A10 1.90642 -0.00002 -0.00062 0.00048 -0.00012 1.90631 A11 1.90700 0.00014 0.00338 -0.00271 0.00067 1.90767 A12 1.85753 -0.00001 -0.00018 0.00010 -0.00008 1.85745 A13 2.01492 -0.00009 0.00223 -0.00219 0.00021 2.01513 A14 2.09769 -0.00005 0.00398 -0.00376 0.00038 2.09807 A15 2.17056 0.00014 -0.00670 0.00595 -0.00058 2.16998 A16 1.97161 0.00005 -0.00250 0.00280 0.00030 1.97191 A17 1.94500 0.00004 -0.00020 0.00016 -0.00003 1.94497 A18 1.93009 -0.00003 0.00007 0.00017 0.00025 1.93033 A19 1.87419 -0.00003 0.00026 -0.00034 -0.00008 1.87412 A20 1.87901 0.00004 0.00278 -0.00166 0.00112 1.88012 A21 1.85886 -0.00008 -0.00019 -0.00144 -0.00164 1.85722 A22 2.24790 -0.00008 -0.00771 0.00455 -0.00316 2.24474 A23 2.04328 -0.00013 0.00136 -0.00204 -0.00069 2.04260 A24 1.99198 0.00021 0.00635 -0.00249 0.00386 1.99584 A25 1.93380 0.00021 0.00189 -0.00060 0.00133 1.93513 A26 1.93159 0.00019 0.00488 -0.00061 0.00427 1.93586 A27 1.97940 -0.00014 -0.00511 0.00212 -0.00299 1.97641 A28 1.85606 -0.00008 0.00121 0.00010 0.00135 1.85741 A29 1.88184 -0.00014 -0.00182 -0.00104 -0.00283 1.87901 A30 1.87580 -0.00005 -0.00099 -0.00009 -0.00110 1.87470 D1 3.11599 0.00005 0.00854 -0.00408 0.00446 3.12044 D2 -1.03743 0.00001 0.00623 -0.00173 0.00448 -1.03294 D3 0.97836 -0.00002 0.00522 -0.00082 0.00440 0.98276 D4 -1.07592 0.00005 0.00892 -0.00437 0.00456 -1.07136 D5 1.05386 0.00001 0.00661 -0.00202 0.00458 1.05844 D6 3.06964 -0.00001 0.00560 -0.00110 0.00450 3.07414 D7 1.02470 0.00003 0.00834 -0.00441 0.00393 1.02863 D8 -3.12871 -0.00001 0.00603 -0.00207 0.00396 -3.12476 D9 -1.11293 -0.00004 0.00502 -0.00115 0.00388 -1.10905 D10 1.13766 0.00005 0.00724 0.00334 0.01061 1.14826 D11 -1.99861 -0.00001 0.00276 0.00313 0.00585 -1.99276 D12 -0.98478 0.00005 0.00985 0.00028 0.01015 -0.97462 D13 2.16214 -0.00001 0.00536 0.00007 0.00540 2.16754 D14 -3.01028 -0.00000 0.00850 0.00140 0.00994 -3.00034 D15 0.13664 -0.00006 0.00401 0.00119 0.00518 0.14182 D16 2.96403 0.00007 0.02704 0.00505 0.03210 2.99613 D17 -1.20733 0.00010 0.02546 0.00672 0.03219 -1.17514 D18 0.85677 0.00001 0.02514 0.00513 0.03028 0.88705 D19 -0.18314 0.00013 0.03185 0.00524 0.03708 -0.14606 D20 1.92869 0.00016 0.03027 0.00691 0.03717 1.96585 D21 -2.29040 0.00007 0.02995 0.00532 0.03526 -2.25514 D22 3.12752 0.00009 0.00439 0.00068 0.00504 3.13256 D23 -0.00732 0.00005 0.00468 -0.00226 0.00239 -0.00492 D24 -0.00825 0.00003 -0.00067 0.00048 -0.00016 -0.00841 D25 3.14010 -0.00002 -0.00038 -0.00246 -0.00281 3.13729 D26 2.15671 -0.00012 0.06074 -0.00230 0.05845 2.21515 D27 -2.07198 0.00003 0.06661 -0.00293 0.06366 -2.00832 D28 0.03763 0.00001 0.06525 -0.00201 0.06326 0.10089 D29 -0.99148 -0.00007 0.06045 0.00057 0.06102 -0.93046 D30 1.06302 0.00007 0.06632 -0.00006 0.06623 1.12925 D31 -3.11056 0.00005 0.06495 0.00086 0.06583 -3.04472 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.114379 0.001800 NO RMS Displacement 0.027528 0.001200 NO Predicted change in Energy=-9.703678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010633 -0.499619 0.184859 2 6 0 0.067466 0.358005 1.461097 3 6 0 1.390230 0.256545 2.196267 4 6 0 2.588132 0.807117 1.457258 5 1 0 3.488573 0.847067 2.074355 6 1 0 2.824706 0.203974 0.570421 7 1 0 2.385106 1.824576 1.095564 8 6 0 1.442741 -0.294286 3.419473 9 6 0 2.640814 -0.499231 4.306356 10 1 0 2.467645 -0.071618 5.303047 11 1 0 2.838491 -1.569620 4.457583 12 1 0 3.554803 -0.050876 3.907271 13 1 0 0.502354 -0.650535 3.843892 14 1 0 -0.115711 1.408723 1.187780 15 1 0 -0.746062 0.066960 2.136720 16 1 0 -0.994247 -0.401301 -0.288720 17 1 0 0.741379 -0.200932 -0.553906 18 1 0 0.149785 -1.558827 0.416644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539611 0.000000 3 C 2.565145 1.516732 0.000000 4 C 3.174924 2.560367 1.511368 0.000000 5 H 4.198596 3.509878 2.183260 1.092336 0.000000 6 H 2.946668 2.901621 2.168839 1.098285 1.765250 7 H 3.459889 2.766930 2.158714 1.098756 1.769518 8 C 3.552068 2.480343 1.342536 2.524935 2.701381 9 C 4.900705 3.930964 2.566638 3.134753 2.740993 10 H 5.702710 4.550387 3.304632 3.946744 3.508665 11 H 5.245816 4.513673 3.247443 3.835819 3.455830 12 H 5.173979 4.279307 2.776223 2.770048 2.042123 13 H 3.697899 2.623736 2.079852 3.488730 3.780420 14 H 2.158394 1.101028 2.147654 2.783041 3.753976 15 H 2.161395 1.096814 2.145515 3.482291 4.306343 16 H 1.096102 2.183034 3.506231 4.164392 5.219025 17 H 1.095677 2.196999 2.862472 2.910574 3.943746 18 H 1.096075 2.184469 2.828664 3.553323 4.436647 6 7 8 9 10 6 H 0.000000 7 H 1.759367 0.000000 8 C 3.205494 3.283014 0.000000 9 C 3.805985 3.971731 1.504641 0.000000 10 H 4.754072 4.615764 2.155890 1.098287 0.000000 11 H 4.272688 4.798885 2.156911 1.098944 1.759643 12 H 3.425282 3.576479 2.181285 1.093466 1.769332 13 H 4.103550 4.150209 1.091500 2.193121 2.515283 14 H 3.237067 2.536833 3.210835 4.578672 5.079425 15 H 3.901596 3.738640 2.562579 4.061875 4.513618 16 H 3.960920 4.276774 4.438587 5.859862 6.584926 17 H 2.401731 3.086304 4.035884 5.226756 6.107423 18 H 3.207229 4.111570 3.505393 4.738969 5.609029 11 12 13 14 15 11 H 0.000000 12 H 1.767069 0.000000 13 H 2.584351 3.111439 0.000000 14 H 5.318782 4.795699 3.417232 0.000000 15 H 4.573163 4.652545 2.233334 1.760158 0.000000 16 H 6.211461 6.198628 4.402319 2.495609 2.482664 17 H 5.602339 5.276359 4.427177 2.521718 3.086051 18 H 4.853704 5.104169 3.563050 3.077579 2.530689 16 17 18 16 H 0.000000 17 H 1.767164 0.000000 18 H 1.773758 1.770827 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.356503 -0.332012 0.544938 2 6 0 1.306233 -0.485921 -0.570252 3 6 0 -0.051576 0.096828 -0.227861 4 6 0 -0.090532 1.598337 -0.059969 5 1 0 -1.105186 1.989957 0.041573 6 1 0 0.474661 1.918018 0.825802 7 1 0 0.375360 2.095907 -0.921730 8 6 0 -1.117559 -0.708053 -0.092770 9 6 0 -2.535331 -0.339027 0.250284 10 1 0 -3.236010 -0.746228 -0.490979 11 1 0 -2.827634 -0.764313 1.220525 12 1 0 -2.699281 0.740764 0.303573 13 1 0 -0.954738 -1.776619 -0.244523 14 1 0 1.689872 -0.000475 -1.480981 15 1 0 1.193938 -1.550306 -0.809990 16 1 0 3.307172 -0.789738 0.248027 17 1 0 2.555943 0.720526 0.774930 18 1 0 2.019478 -0.818406 1.467551 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1862234 2.0055400 1.6991464 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2727483472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000139 -0.000366 -0.000872 Ang= 0.11 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) = -235.855758929 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0104 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 -0.000051361 0.000036949 -0.000039751 2 6 -0.000096573 -0.000131471 -0.000094279 3 6 0.000529783 0.000051843 0.000217496 4 6 -0.000256129 0.000037093 -0.000035709 5 1 0.000063712 -0.000046507 -0.000082188 6 1 -0.000041915 -0.000002411 0.000046598 7 1 -0.000061079 0.000023097 0.000056418 8 6 0.000589957 0.000338447 0.000234643 9 6 -0.000317143 0.000167209 -0.000375355 10 1 -0.000158372 0.000077242 -0.000015334 11 1 -0.000116532 -0.000201044 0.000104572 12 1 -0.000072636 -0.000135103 -0.000000454 13 1 0.000054422 -0.000220988 0.000018952 14 1 0.000007560 -0.000003702 -0.000032096 15 1 -0.000051823 -0.000000764 -0.000025219 16 1 -0.000001985 -0.000010319 0.000007870 17 1 -0.000014306 0.000006254 -0.000005974 18 1 -0.000005579 0.000014175 0.000019810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589957 RMS 0.000162665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685293 RMS 0.000158480 Search for a local minimum. Step number 16 out of a maximum of 88 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 14 15 16 DE= 3.93D-06 DEPred=-9.70D-06 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.78D-01 DXMaxT set to 1.03D+00 ITU= -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00119 0.00174 0.00295 0.00331 0.01514 Eigenvalues --- 0.01785 0.02995 0.04017 0.05372 0.05397 Eigenvalues --- 0.05576 0.06807 0.06861 0.07142 0.07220 Eigenvalues --- 0.09799 0.13291 0.15393 0.15899 0.15978 Eigenvalues --- 0.15995 0.16011 0.16021 0.16063 0.16187 Eigenvalues --- 0.16366 0.16492 0.20992 0.22393 0.25138 Eigenvalues --- 0.26523 0.28689 0.30161 0.31616 0.33445 Eigenvalues --- 0.33485 0.33554 0.33702 0.33846 0.33898 Eigenvalues --- 0.33982 0.34126 0.34160 0.34369 0.34688 Eigenvalues --- 0.37015 0.38035 0.57945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.01580076D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 8 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34282 0.53446 0.12272 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02428463 RMS(Int)= 0.00067319 Iteration 2 RMS(Cart)= 0.00069818 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90944 -0.00001 0.00026 -0.00063 -0.00037 2.90907 R2 2.07133 -0.00000 -0.00004 0.00008 0.00005 2.07138 R3 2.07053 -0.00000 0.00034 -0.00059 -0.00024 2.07029 R4 2.07128 -0.00001 0.00030 -0.00042 -0.00011 2.07117 R5 2.86621 0.00026 0.00066 -0.00050 0.00016 2.86637 R6 2.08064 0.00000 0.00057 -0.00085 -0.00029 2.08036 R7 2.07268 0.00002 0.00027 -0.00033 -0.00007 2.07261 R8 2.85607 -0.00022 -0.00066 0.00072 0.00006 2.85613 R9 2.53703 -0.00004 -0.00032 0.00034 0.00003 2.53705 R10 2.06422 0.00000 0.00068 -0.00106 -0.00037 2.06384 R11 2.07546 -0.00005 0.00007 -0.00013 -0.00005 2.07540 R12 2.07635 0.00001 -0.00025 0.00034 0.00009 2.07644 R13 2.84336 -0.00069 -0.00333 0.00265 -0.00068 2.84268 R14 2.06264 0.00003 0.00029 -0.00014 0.00015 2.06279 R15 2.07546 0.00004 0.00096 -0.00056 0.00040 2.07586 R16 2.07670 0.00019 0.00090 -0.00127 -0.00037 2.07633 R17 2.06635 -0.00012 0.00008 -0.00072 -0.00064 2.06571 A1 1.93232 0.00000 -0.00023 0.00026 0.00003 1.93235 A2 1.95222 0.00001 0.00051 -0.00057 -0.00006 1.95216 A3 1.93434 -0.00003 -0.00031 0.00019 -0.00012 1.93422 A4 1.87564 -0.00000 -0.00021 0.00033 0.00012 1.87576 A5 1.88534 0.00001 0.00011 -0.00012 -0.00001 1.88534 A6 1.88133 0.00002 0.00013 -0.00008 0.00005 1.88138 A7 1.99190 0.00014 0.00014 -0.00003 0.00011 1.99201 A8 1.89376 -0.00006 -0.00033 0.00019 -0.00014 1.89362 A9 1.90199 -0.00007 0.00042 -0.00077 -0.00035 1.90165 A10 1.90631 -0.00004 0.00017 -0.00032 -0.00014 1.90616 A11 1.90767 -0.00000 -0.00044 0.00096 0.00052 1.90819 A12 1.85745 0.00002 0.00003 -0.00004 -0.00001 1.85744 A13 2.01513 -0.00025 -0.00030 -0.00098 -0.00128 2.01385 A14 2.09807 -0.00030 -0.00059 0.00004 -0.00055 2.09753 A15 2.16998 0.00055 0.00088 0.00095 0.00183 2.17181 A16 1.97191 0.00015 -0.00011 0.00113 0.00102 1.97294 A17 1.94497 -0.00008 0.00019 -0.00053 -0.00034 1.94463 A18 1.93033 -0.00011 -0.00014 -0.00074 -0.00088 1.92945 A19 1.87412 -0.00004 -0.00032 0.00088 0.00056 1.87468 A20 1.88012 0.00002 -0.00059 0.00045 -0.00015 1.87998 A21 1.85722 0.00007 0.00101 -0.00126 -0.00025 1.85698 A22 2.24474 0.00061 0.00198 0.00063 0.00261 2.24735 A23 2.04260 -0.00019 0.00028 -0.00093 -0.00065 2.04195 A24 1.99584 -0.00042 -0.00227 0.00030 -0.00197 1.99388 A25 1.93513 -0.00025 -0.00114 0.00145 0.00031 1.93544 A26 1.93586 -0.00009 -0.00229 0.00041 -0.00188 1.93398 A27 1.97641 0.00011 0.00190 -0.00123 0.00067 1.97708 A28 1.85741 0.00007 -0.00071 0.00023 -0.00047 1.85694 A29 1.87901 0.00012 0.00174 -0.00143 0.00031 1.87933 A30 1.87470 0.00006 0.00049 0.00058 0.00106 1.87576 D1 3.12044 0.00000 -0.00501 0.00827 0.00326 3.12371 D2 -1.03294 0.00001 -0.00494 0.00799 0.00305 -1.02990 D3 0.98276 -0.00004 -0.00486 0.00763 0.00277 0.98553 D4 -1.07136 0.00001 -0.00510 0.00849 0.00339 -1.06797 D5 1.05844 0.00001 -0.00503 0.00820 0.00317 1.06161 D6 3.07414 -0.00003 -0.00494 0.00784 0.00290 3.07704 D7 1.02863 0.00001 -0.00480 0.00813 0.00333 1.03196 D8 -3.12476 0.00002 -0.00473 0.00784 0.00311 -3.12164 D9 -1.10905 -0.00003 -0.00465 0.00749 0.00284 -1.10621 D10 1.14826 0.00000 -0.00465 0.00568 0.00103 1.14929 D11 -1.99276 0.00000 -0.00276 0.00338 0.00062 -1.99214 D12 -0.97462 0.00001 -0.00445 0.00569 0.00124 -0.97338 D13 2.16754 0.00001 -0.00256 0.00339 0.00083 2.16837 D14 -3.00034 0.00001 -0.00433 0.00538 0.00105 -2.99930 D15 0.14182 0.00000 -0.00245 0.00308 0.00063 0.14245 D16 2.99613 0.00005 -0.02079 0.02681 0.00602 3.00215 D17 -1.17514 0.00004 -0.02114 0.02837 0.00723 -1.16791 D18 0.88705 0.00001 -0.01985 0.02599 0.00614 0.89319 D19 -0.14606 0.00006 -0.02277 0.02922 0.00645 -0.13961 D20 1.96585 0.00005 -0.02312 0.03078 0.00766 1.97352 D21 -2.25514 0.00001 -0.02182 0.02839 0.00657 -2.24857 D22 3.13256 -0.00005 -0.00251 0.00274 0.00023 3.13279 D23 -0.00492 0.00001 -0.00095 0.00049 -0.00046 -0.00539 D24 -0.00841 -0.00006 -0.00045 0.00023 -0.00022 -0.00863 D25 3.13729 0.00001 0.00111 -0.00202 -0.00091 3.13638 D26 2.21515 0.00000 -0.02274 -0.04310 -0.06584 2.14932 D27 -2.00832 -0.00012 -0.02579 -0.04163 -0.06742 -2.07574 D28 0.10089 -0.00004 -0.02551 -0.04144 -0.06695 0.03394 D29 -0.93046 -0.00006 -0.02426 -0.04090 -0.06515 -0.99561 D30 1.12925 -0.00019 -0.02731 -0.03943 -0.06674 1.06252 D31 -3.04472 -0.00010 -0.02702 -0.03924 -0.06626 -3.11099 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.109549 0.001800 NO RMS Displacement 0.024287 0.001200 NO Predicted change in Energy=-2.061308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007249 -0.499372 0.183047 2 6 0 0.067421 0.354151 1.462000 3 6 0 1.390846 0.256138 2.196621 4 6 0 2.584777 0.816280 1.458315 5 1 0 3.487672 0.853541 2.071633 6 1 0 2.818732 0.222076 0.564808 7 1 0 2.377051 1.836399 1.106783 8 6 0 1.445458 -0.299316 3.417659 9 6 0 2.641530 -0.503706 4.306763 10 1 0 2.490719 -0.023045 5.282939 11 1 0 2.800036 -1.572112 4.508338 12 1 0 3.568108 -0.108846 3.881954 13 1 0 0.506079 -0.660932 3.839969 14 1 0 -0.120236 1.404817 1.192151 15 1 0 -0.745016 0.057331 2.136365 16 1 0 -0.990316 -0.401216 -0.291756 17 1 0 0.745402 -0.197094 -0.553411 18 1 0 0.154558 -1.558969 0.411786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539415 0.000000 3 C 2.565141 1.516816 0.000000 4 C 3.174248 2.559426 1.511399 0.000000 5 H 4.196618 3.509866 2.183847 1.092138 0.000000 6 H 2.941496 2.896914 2.168601 1.098257 1.765432 7 H 3.463236 2.767242 2.158141 1.098803 1.769301 8 C 3.551492 2.480042 1.342552 2.526189 2.703979 9 C 4.901131 3.931238 2.567931 3.139942 2.748432 10 H 5.698739 4.540289 3.288316 3.916766 3.474882 11 H 5.266855 4.523035 3.266856 3.879870 3.506304 12 H 5.159225 4.280812 2.777414 2.774315 2.051809 13 H 3.696307 2.622508 2.079524 3.489329 3.782927 14 H 2.158006 1.100877 2.147509 2.781064 3.754250 15 H 2.160942 1.096779 2.145941 3.481850 4.307411 16 H 1.096126 2.182899 3.506290 4.162492 5.216550 17 H 1.095549 2.196683 2.860891 2.908139 3.938875 18 H 1.096014 2.184164 2.829958 3.555699 4.436772 6 7 8 9 10 6 H 0.000000 7 H 1.759221 0.000000 8 C 3.208814 3.281660 0.000000 9 C 3.815807 3.973149 1.504284 0.000000 10 H 4.735867 4.572825 2.155960 1.098498 0.000000 11 H 4.332538 4.833988 2.155104 1.098749 1.759344 12 H 3.416801 3.592237 2.181167 1.093125 1.769431 13 H 4.105453 4.148193 1.091579 2.191522 2.535322 14 H 3.229546 2.535744 3.210662 4.579369 5.058697 15 H 3.898362 3.737971 2.562633 4.061291 4.514130 16 H 3.953611 4.278083 4.438822 5.860647 6.583149 17 H 2.392658 3.090892 4.033600 5.225955 6.094211 18 H 3.208326 4.117161 3.505485 4.740196 5.616480 11 12 13 14 15 11 H 0.000000 12 H 1.767325 0.000000 13 H 2.557187 3.111685 0.000000 14 H 5.327963 4.809376 3.416215 0.000000 15 H 4.566042 4.655935 2.232355 1.760002 0.000000 16 H 6.227252 6.187452 4.402023 2.494148 2.483186 17 H 5.633250 5.258129 4.424275 2.522387 3.085608 18 H 4.876522 5.079099 3.561246 3.077094 2.528998 16 17 18 16 H 0.000000 17 H 1.767158 0.000000 18 H 1.773724 1.770708 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.355589 -0.335613 0.544655 2 6 0 1.305133 -0.485971 -0.570573 3 6 0 -0.051818 0.098472 -0.227295 4 6 0 -0.086732 1.600043 -0.058794 5 1 0 -1.099338 1.994597 0.049477 6 1 0 0.485901 1.918125 0.822729 7 1 0 0.374639 2.096073 -0.923928 8 6 0 -1.118556 -0.705560 -0.092957 9 6 0 -2.536684 -0.339422 0.250155 10 1 0 -3.230401 -0.688977 -0.526547 11 1 0 -2.849301 -0.823319 1.185764 12 1 0 -2.688017 0.736458 0.370582 13 1 0 -0.956168 -1.774014 -0.246518 14 1 0 1.689505 0.000461 -1.480284 15 1 0 1.191683 -1.549795 -0.812088 16 1 0 3.306497 -0.791536 0.245653 17 1 0 2.554217 0.716070 0.778613 18 1 0 2.019196 -0.825840 1.465397 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1804422 2.0054304 1.6985588 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2599309269 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002419 0.000101 0.000576 Ang= -0.29 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) = -235.855782681 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0104 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 -0.000104502 -0.000014869 -0.000055260 2 6 -0.000131054 -0.000120749 -0.000050422 3 6 0.000506179 -0.000051253 0.000207917 4 6 -0.000314017 -0.000047526 -0.000029230 5 1 0.000143683 -0.000056173 0.000078805 6 1 -0.000010107 0.000014702 0.000039143 7 1 -0.000010904 0.000018051 0.000095960 8 6 0.000372399 0.000150824 0.000143245 9 6 -0.000332812 0.000154614 -0.000427767 10 1 -0.000133060 0.000066015 0.000086141 11 1 -0.000051524 -0.000157699 0.000013370 12 1 0.000087204 0.000011083 -0.000061482 13 1 0.000001047 -0.000044587 0.000039417 14 1 -0.000016414 0.000091598 -0.000045863 15 1 -0.000041443 0.000009935 0.000025025 16 1 0.000012169 -0.000015097 0.000013939 17 1 0.000007896 0.000016807 -0.000085329 18 1 0.000015259 -0.000025676 0.000012392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506179 RMS 0.000141950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582248 RMS 0.000103850 Search for a local minimum. Step number 17 out of a maximum of 88 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 14 15 16 17 DE= -2.38D-05 DEPred=-2.06D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.7312D+00 4.9149D-01 Trust test= 1.15D+00 RLast= 1.64D-01 DXMaxT set to 1.03D+00 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00097 0.00149 0.00249 0.00332 0.01510 Eigenvalues --- 0.01788 0.03003 0.04026 0.05383 0.05397 Eigenvalues --- 0.05576 0.06814 0.06858 0.07226 0.07295 Eigenvalues --- 0.09796 0.13330 0.15434 0.15899 0.15985 Eigenvalues --- 0.15994 0.16018 0.16022 0.16062 0.16181 Eigenvalues --- 0.16367 0.16912 0.20972 0.22616 0.25242 Eigenvalues --- 0.28012 0.28693 0.30184 0.31824 0.33450 Eigenvalues --- 0.33485 0.33695 0.33738 0.33844 0.33924 Eigenvalues --- 0.34030 0.34120 0.34175 0.34677 0.34701 Eigenvalues --- 0.37195 0.43778 0.58426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.04880113D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29933 0.29392 -0.30581 -0.32186 0.20949 RFO-DIIS coefs: -0.52437 0.34930 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00967743 RMS(Int)= 0.00009265 Iteration 2 RMS(Cart)= 0.00009361 RMS(Int)= 0.00002374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90907 0.00012 -0.00017 0.00027 0.00010 2.90917 R2 2.07138 -0.00002 0.00008 -0.00007 0.00001 2.07139 R3 2.07029 0.00007 0.00005 -0.00016 -0.00011 2.07018 R4 2.07117 0.00003 -0.00037 0.00028 -0.00009 2.07108 R5 2.86637 0.00031 -0.00026 0.00089 0.00063 2.86699 R6 2.08036 0.00010 -0.00054 0.00037 -0.00017 2.08019 R7 2.07261 0.00004 -0.00001 0.00001 0.00000 2.07261 R8 2.85613 -0.00027 0.00016 -0.00044 -0.00027 2.85586 R9 2.53705 -0.00027 -0.00008 -0.00016 -0.00025 2.53681 R10 2.06384 0.00016 -0.00077 0.00068 -0.00009 2.06376 R11 2.07540 -0.00004 0.00003 -0.00017 -0.00013 2.07527 R12 2.07644 -0.00001 0.00018 -0.00002 0.00016 2.07660 R13 2.84268 -0.00058 0.00350 -0.00339 0.00011 2.84279 R14 2.06279 0.00003 -0.00017 0.00015 -0.00002 2.06277 R15 2.07586 0.00012 -0.00086 0.00078 -0.00008 2.07578 R16 2.07633 0.00015 -0.00051 0.00030 -0.00022 2.07612 R17 2.06571 0.00010 -0.00015 0.00021 0.00006 2.06577 A1 1.93235 -0.00001 0.00047 -0.00046 0.00002 1.93237 A2 1.95216 0.00006 -0.00122 0.00148 0.00026 1.95242 A3 1.93422 -0.00002 0.00048 -0.00059 -0.00011 1.93411 A4 1.87576 -0.00003 0.00056 -0.00060 -0.00004 1.87572 A5 1.88534 0.00000 -0.00021 0.00010 -0.00011 1.88523 A6 1.88138 -0.00001 -0.00007 0.00004 -0.00003 1.88135 A7 1.99201 0.00017 -0.00073 0.00128 0.00056 1.99257 A8 1.89362 -0.00006 -0.00033 0.00031 -0.00001 1.89360 A9 1.90165 -0.00005 -0.00043 -0.00008 -0.00052 1.90113 A10 1.90616 -0.00003 -0.00062 0.00073 0.00013 1.90630 A11 1.90819 -0.00006 0.00213 -0.00212 0.00001 1.90820 A12 1.85744 0.00002 -0.00003 -0.00020 -0.00022 1.85722 A13 2.01385 0.00012 -0.00059 0.00074 0.00025 2.01410 A14 2.09753 -0.00009 0.00068 -0.00075 0.00003 2.09756 A15 2.17181 -0.00003 -0.00039 0.00001 -0.00028 2.17153 A16 1.97294 -0.00002 0.00020 -0.00001 0.00019 1.97313 A17 1.94463 0.00001 -0.00038 0.00013 -0.00025 1.94438 A18 1.92945 -0.00006 -0.00036 -0.00004 -0.00039 1.92906 A19 1.87468 -0.00001 -0.00009 0.00038 0.00029 1.87497 A20 1.87998 0.00002 0.00160 -0.00125 0.00035 1.88032 A21 1.85698 0.00006 -0.00098 0.00081 -0.00018 1.85680 A22 2.24735 0.00002 -0.00121 0.00078 -0.00043 2.24692 A23 2.04195 0.00004 -0.00086 0.00085 -0.00001 2.04195 A24 1.99388 -0.00006 0.00207 -0.00163 0.00044 1.99431 A25 1.93544 -0.00015 0.00153 -0.00166 -0.00012 1.93533 A26 1.93398 -0.00008 0.00248 -0.00247 0.00001 1.93400 A27 1.97708 0.00005 -0.00225 0.00174 -0.00051 1.97657 A28 1.85694 0.00007 0.00018 0.00024 0.00043 1.85737 A29 1.87933 0.00009 -0.00174 0.00148 -0.00025 1.87907 A30 1.87576 0.00004 -0.00024 0.00074 0.00050 1.87627 D1 3.12371 -0.00003 0.00499 -0.00404 0.00095 3.12466 D2 -1.02990 0.00001 0.00351 -0.00200 0.00150 -1.02840 D3 0.98553 -0.00003 0.00307 -0.00212 0.00095 0.98648 D4 -1.06797 -0.00003 0.00520 -0.00412 0.00109 -1.06688 D5 1.06161 0.00000 0.00372 -0.00208 0.00163 1.06324 D6 3.07704 -0.00003 0.00328 -0.00220 0.00108 3.07813 D7 1.03196 -0.00002 0.00462 -0.00348 0.00115 1.03311 D8 -3.12164 0.00002 0.00313 -0.00144 0.00169 -3.11995 D9 -1.10621 -0.00001 0.00270 -0.00155 0.00114 -1.10507 D10 1.14929 0.00003 0.00591 -0.00001 0.00593 1.15523 D11 -1.99214 0.00001 0.00158 0.00332 0.00485 -1.98729 D12 -0.97338 0.00001 0.00726 -0.00183 0.00547 -0.96792 D13 2.16837 -0.00001 0.00293 0.00150 0.00439 2.17276 D14 -2.99930 0.00003 0.00643 -0.00082 0.00565 -2.99364 D15 0.14245 0.00002 0.00209 0.00251 0.00457 0.14703 D16 3.00215 0.00004 0.01924 0.00212 0.02138 3.02353 D17 -1.16791 0.00001 0.01900 0.00270 0.02172 -1.14619 D18 0.89319 0.00006 0.01730 0.00377 0.02109 0.91427 D19 -0.13961 0.00006 0.02390 -0.00136 0.02252 -0.11709 D20 1.97352 0.00003 0.02365 -0.00078 0.02285 1.99637 D21 -2.24857 0.00008 0.02195 0.00028 0.02222 -2.22635 D22 3.13279 -0.00000 0.00392 -0.00334 0.00055 3.13334 D23 -0.00539 0.00001 0.00370 -0.00352 0.00016 -0.00523 D24 -0.00863 -0.00002 -0.00096 0.00030 -0.00063 -0.00926 D25 3.13638 -0.00001 -0.00118 0.00013 -0.00103 3.13535 D26 2.14932 0.00003 -0.01251 0.00129 -0.01122 2.13810 D27 -2.07574 -0.00004 -0.00972 -0.00102 -0.01075 -2.08649 D28 0.03394 -0.00001 -0.00981 -0.00063 -0.01044 0.02350 D29 -0.99561 0.00002 -0.01231 0.00147 -0.01084 -1.00645 D30 1.06252 -0.00005 -0.00952 -0.00084 -0.01037 1.05215 D31 -3.11099 -0.00002 -0.00961 -0.00046 -0.01006 -3.12105 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.043190 0.001800 NO RMS Displacement 0.009678 0.001200 NO Predicted change in Energy=-4.654619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007511 -0.503438 0.183588 2 6 0 0.068183 0.353727 1.460108 3 6 0 1.391314 0.256395 2.196031 4 6 0 2.585159 0.819913 1.460455 5 1 0 3.492463 0.837646 2.068033 6 1 0 2.807446 0.240855 0.554202 7 1 0 2.383690 1.848273 1.129638 8 6 0 1.445454 -0.300302 3.416381 9 6 0 2.641272 -0.503445 4.306206 10 1 0 2.493414 -0.014401 5.278614 11 1 0 2.795100 -1.570904 4.515642 12 1 0 3.569014 -0.115507 3.877493 13 1 0 0.506140 -0.663617 3.837354 14 1 0 -0.118385 1.403715 1.187252 15 1 0 -0.745012 0.059706 2.134787 16 1 0 -0.990003 -0.404451 -0.292245 17 1 0 0.746323 -0.205369 -0.553288 18 1 0 0.151510 -1.562671 0.415713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539469 0.000000 3 C 2.565928 1.517146 0.000000 4 C 3.178613 2.559785 1.511254 0.000000 5 H 4.195171 3.511331 2.183818 1.092092 0.000000 6 H 2.935185 2.887380 2.168242 1.098186 1.765529 7 H 3.484738 2.775689 2.157795 1.098887 1.769556 8 C 3.550115 2.480248 1.342422 2.525758 2.702446 9 C 4.900208 3.931388 2.567604 3.138905 2.744535 10 H 5.696760 4.538530 3.284855 3.909327 3.468705 11 H 5.268852 4.525104 3.269591 3.885131 3.504029 12 H 5.156254 4.280158 2.776329 2.772193 2.046584 13 H 3.693170 2.622613 2.079398 3.488958 3.781853 14 H 2.157977 1.100787 2.147829 2.779319 3.759579 15 H 2.160605 1.096780 2.146235 3.481763 4.308809 16 H 1.096132 2.182964 3.506980 4.165670 5.215957 17 H 1.095490 2.196867 2.861467 2.913362 3.937066 18 H 1.095968 2.184098 2.831192 3.562420 4.433244 6 7 8 9 10 6 H 0.000000 7 H 1.759115 0.000000 8 C 3.215578 3.275035 0.000000 9 C 3.828724 3.960746 1.504340 0.000000 10 H 4.741713 4.549242 2.155893 1.098455 0.000000 11 H 4.356102 4.829601 2.155075 1.098633 1.759500 12 H 3.428009 3.579404 2.180890 1.093158 1.769259 13 H 4.110130 4.143249 1.091570 2.191864 2.539285 14 H 3.211461 2.541915 3.212208 4.580485 5.056856 15 H 3.892431 3.741400 2.563245 4.061911 4.514039 16 H 3.943793 4.298641 4.438040 5.860180 6.581854 17 H 2.381990 3.119400 4.031881 5.224401 6.090967 18 H 3.213391 4.138461 3.503123 4.738862 5.615110 11 12 13 14 15 11 H 0.000000 12 H 1.767585 0.000000 13 H 2.553934 3.111789 0.000000 14 H 5.330565 4.810649 3.418615 0.000000 15 H 4.567247 4.656022 2.233229 1.759784 0.000000 16 H 6.229236 6.185049 4.399909 2.493610 2.483132 17 H 5.635266 5.254282 4.421020 2.523163 3.085464 18 H 4.878324 5.075188 3.555515 3.076940 2.528057 16 17 18 16 H 0.000000 17 H 1.767089 0.000000 18 H 1.773621 1.770603 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.355630 -0.338071 0.545067 2 6 0 1.306253 -0.481507 -0.572161 3 6 0 -0.051875 0.099931 -0.226979 4 6 0 -0.090031 1.601070 -0.056642 5 1 0 -1.101703 1.991012 0.074246 6 1 0 0.500735 1.920995 0.812069 7 1 0 0.350217 2.099449 -0.931487 8 6 0 -1.117057 -0.706154 -0.093899 9 6 0 -2.535685 -0.342497 0.250029 10 1 0 -3.227685 -0.681769 -0.532681 11 1 0 -2.851099 -0.836935 1.179028 12 1 0 -2.685695 0.732211 0.382298 13 1 0 -0.952847 -1.774004 -0.249651 14 1 0 1.691476 0.010596 -1.478345 15 1 0 1.193908 -1.543891 -0.820442 16 1 0 3.307325 -0.790716 0.243579 17 1 0 2.552930 0.711967 0.787119 18 1 0 2.019025 -0.835553 1.461775 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1737489 2.0057189 1.6986491 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2524734493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001602 -0.000149 -0.000432 Ang= -0.19 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) = -235.855788020 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0104 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 -0.000082881 -0.000029103 -0.000010833 2 6 -0.000072933 -0.000116559 -0.000013964 3 6 0.000398456 -0.000045450 0.000030953 4 6 -0.000390075 -0.000025533 -0.000104468 5 1 0.000128559 -0.000003307 0.000043870 6 1 0.000017829 0.000004980 0.000043652 7 1 0.000019963 0.000017755 0.000082351 8 6 0.000403907 0.000043951 0.000215571 9 6 -0.000375772 0.000216261 -0.000501838 10 1 -0.000129944 0.000051108 0.000155909 11 1 -0.000039689 -0.000184419 0.000031669 12 1 0.000071992 -0.000034011 0.000008148 13 1 0.000005357 -0.000031598 0.000082617 14 1 -0.000006467 0.000143452 -0.000052833 15 1 -0.000017357 0.000012912 0.000059368 16 1 0.000012333 0.000000129 0.000025608 17 1 0.000026726 0.000029451 -0.000110405 18 1 0.000029994 -0.000050017 0.000014627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501838 RMS 0.000147338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563673 RMS 0.000102421 Search for a local minimum. Step number 18 out of a maximum of 88 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 14 15 16 17 18 DE= -5.34D-06 DEPred=-4.65D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.7312D+00 1.8379D-01 Trust test= 1.15D+00 RLast= 6.13D-02 DXMaxT set to 1.03D+00 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00076 0.00135 0.00234 0.00332 0.01502 Eigenvalues --- 0.01800 0.03018 0.04036 0.05379 0.05405 Eigenvalues --- 0.05576 0.06819 0.06890 0.07234 0.07425 Eigenvalues --- 0.09826 0.13363 0.15511 0.15899 0.15992 Eigenvalues --- 0.16004 0.16022 0.16059 0.16157 0.16263 Eigenvalues --- 0.16388 0.16906 0.20966 0.22873 0.25228 Eigenvalues --- 0.28595 0.29364 0.30656 0.32101 0.33463 Eigenvalues --- 0.33482 0.33701 0.33780 0.33844 0.33958 Eigenvalues --- 0.34055 0.34120 0.34181 0.34685 0.35044 Eigenvalues --- 0.37052 0.43396 0.59618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-7.40513803D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.88211 -1.38569 -1.22007 0.24095 0.29485 RFO-DIIS coefs: 0.30027 -0.25915 0.14673 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01927263 RMS(Int)= 0.00027067 Iteration 2 RMS(Cart)= 0.00028498 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90917 0.00009 0.00116 -0.00070 0.00046 2.90963 R2 2.07139 -0.00002 -0.00006 -0.00002 -0.00008 2.07131 R3 2.07018 0.00010 0.00045 -0.00012 0.00034 2.07051 R4 2.07108 0.00006 0.00006 0.00006 0.00012 2.07120 R5 2.86699 0.00014 0.00194 -0.00112 0.00082 2.86781 R6 2.08019 0.00015 0.00036 0.00001 0.00038 2.08056 R7 2.07261 0.00005 0.00040 -0.00029 0.00010 2.07272 R8 2.85586 -0.00021 -0.00119 -0.00013 -0.00132 2.85454 R9 2.53681 -0.00004 -0.00057 0.00029 -0.00027 2.53653 R10 2.06376 0.00013 0.00033 0.00026 0.00059 2.06435 R11 2.07527 -0.00004 -0.00016 -0.00009 -0.00025 2.07502 R12 2.07660 -0.00001 0.00005 0.00011 0.00016 2.07676 R13 2.84279 -0.00056 -0.00242 0.00142 -0.00100 2.84179 R14 2.06277 0.00004 -0.00001 0.00007 0.00007 2.06284 R15 2.07578 0.00018 0.00037 -0.00006 0.00031 2.07609 R16 2.07612 0.00018 0.00055 -0.00010 0.00045 2.07656 R17 2.06577 0.00005 0.00065 -0.00013 0.00052 2.06629 A1 1.93237 -0.00004 0.00022 -0.00072 -0.00051 1.93186 A2 1.95242 0.00006 0.00055 0.00021 0.00075 1.95317 A3 1.93411 -0.00001 -0.00035 0.00015 -0.00020 1.93391 A4 1.87572 -0.00002 -0.00021 -0.00005 -0.00027 1.87545 A5 1.88523 0.00002 -0.00014 0.00031 0.00016 1.88539 A6 1.88135 -0.00001 -0.00008 0.00014 0.00006 1.88141 A7 1.99257 0.00010 0.00078 -0.00047 0.00032 1.99289 A8 1.89360 -0.00003 -0.00010 0.00043 0.00033 1.89393 A9 1.90113 -0.00000 -0.00087 0.00053 -0.00034 1.90079 A10 1.90630 -0.00001 0.00071 -0.00018 0.00054 1.90683 A11 1.90820 -0.00007 -0.00013 -0.00071 -0.00084 1.90735 A12 1.85722 0.00001 -0.00049 0.00047 -0.00002 1.85720 A13 2.01410 -0.00001 0.00007 0.00045 0.00056 2.01466 A14 2.09756 -0.00020 -0.00080 0.00029 -0.00047 2.09709 A15 2.17153 0.00022 0.00060 -0.00074 -0.00010 2.17143 A16 1.97313 0.00003 0.00039 -0.00049 -0.00010 1.97303 A17 1.94438 0.00002 -0.00004 0.00017 0.00013 1.94451 A18 1.92906 -0.00002 -0.00100 0.00083 -0.00017 1.92889 A19 1.87497 -0.00004 -0.00029 0.00013 -0.00016 1.87481 A20 1.88032 -0.00003 0.00067 -0.00080 -0.00012 1.88020 A21 1.85680 0.00004 0.00030 0.00015 0.00045 1.85725 A22 2.24692 0.00025 -0.00040 -0.00013 -0.00053 2.24639 A23 2.04195 -0.00004 0.00012 0.00001 0.00013 2.04207 A24 1.99431 -0.00021 0.00028 0.00012 0.00040 1.99472 A25 1.93533 -0.00013 -0.00202 0.00126 -0.00075 1.93458 A26 1.93400 -0.00010 -0.00015 0.00043 0.00028 1.93428 A27 1.97657 0.00014 -0.00021 0.00078 0.00057 1.97714 A28 1.85737 0.00003 0.00116 -0.00117 -0.00001 1.85736 A29 1.87907 0.00006 0.00056 -0.00060 -0.00003 1.87905 A30 1.87627 0.00000 0.00081 -0.00090 -0.00009 1.87617 D1 3.12466 -0.00004 -0.00518 -0.00050 -0.00568 3.11898 D2 -1.02840 -0.00001 -0.00380 -0.00073 -0.00453 -1.03293 D3 0.98648 -0.00001 -0.00489 0.00034 -0.00455 0.98193 D4 -1.06688 -0.00005 -0.00494 -0.00092 -0.00586 -1.07274 D5 1.06324 -0.00002 -0.00356 -0.00115 -0.00471 1.05853 D6 3.07813 -0.00002 -0.00466 -0.00008 -0.00474 3.07339 D7 1.03311 -0.00003 -0.00491 -0.00051 -0.00542 1.02769 D8 -3.11995 0.00000 -0.00353 -0.00074 -0.00427 -3.12422 D9 -1.10507 0.00000 -0.00463 0.00034 -0.00429 -1.10936 D10 1.15523 0.00003 0.01726 0.00023 0.01750 1.17273 D11 -1.98729 0.00001 0.01358 0.00132 0.01487 -1.97241 D12 -0.96792 0.00001 0.01632 0.00013 0.01646 -0.95146 D13 2.17276 -0.00001 0.01263 0.00122 0.01383 2.18659 D14 -2.99364 0.00004 0.01658 0.00006 0.01665 -2.97699 D15 0.14703 0.00002 0.01289 0.00115 0.01402 0.16105 D16 3.02353 0.00000 0.03529 0.00028 0.03558 3.05911 D17 -1.14619 -0.00001 0.03517 0.00022 0.03539 -1.11080 D18 0.91427 0.00004 0.03488 0.00104 0.03593 0.95020 D19 -0.11709 0.00003 0.03921 -0.00087 0.03833 -0.07876 D20 1.99637 0.00001 0.03908 -0.00093 0.03815 2.03452 D21 -2.22635 0.00007 0.03879 -0.00010 0.03868 -2.18767 D22 3.13334 0.00000 0.00061 -0.00015 0.00044 3.13378 D23 -0.00523 0.00000 0.00081 -0.00122 -0.00042 -0.00565 D24 -0.00926 -0.00002 -0.00349 0.00104 -0.00244 -0.01170 D25 3.13535 -0.00002 -0.00329 -0.00003 -0.00330 3.13205 D26 2.13810 0.00006 0.02014 -0.00017 0.01997 2.15807 D27 -2.08649 -0.00005 0.02022 -0.00056 0.01966 -2.06683 D28 0.02350 -0.00002 0.02101 -0.00087 0.02015 0.04365 D29 -1.00645 0.00006 0.01993 0.00088 0.02081 -0.98564 D30 1.05215 -0.00005 0.02002 0.00049 0.02051 1.07266 D31 -3.12105 -0.00002 0.02081 0.00018 0.02099 -3.10005 Item Value Threshold Converged? Maximum Force 0.000564 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.070364 0.001800 NO RMS Displacement 0.019271 0.001200 NO Predicted change in Energy=-3.408280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010462 -0.514401 0.188479 2 6 0 0.071376 0.357406 1.454955 3 6 0 1.393632 0.258862 2.193183 4 6 0 2.588242 0.825392 1.462613 5 1 0 3.502382 0.809014 2.060466 6 1 0 2.791280 0.271688 0.536380 7 1 0 2.400443 1.867029 1.166872 8 6 0 1.444933 -0.299071 3.412931 9 6 0 2.638762 -0.502925 4.304372 10 1 0 2.480053 -0.031811 5.284078 11 1 0 2.804491 -1.572009 4.497010 12 1 0 3.564191 -0.096772 3.886977 13 1 0 0.504522 -0.661991 3.831881 14 1 0 -0.108099 1.405630 1.170021 15 1 0 -0.743814 0.076680 2.132970 16 1 0 -0.994073 -0.417558 -0.285384 17 1 0 0.741975 -0.227646 -0.554556 18 1 0 0.145738 -1.571397 0.432712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539710 0.000000 3 C 2.566759 1.517581 0.000000 4 C 3.189314 2.560017 1.510557 0.000000 5 H 4.194739 3.513175 2.183371 1.092405 0.000000 6 H 2.930653 2.872108 2.167621 1.098053 1.765566 7 H 3.527170 2.790432 2.157124 1.098972 1.769795 8 C 3.544239 2.480179 1.342276 2.524938 2.700021 9 C 4.894802 3.930752 2.566669 3.137287 2.739003 10 H 5.692160 4.540418 3.289139 3.917920 3.484798 11 H 5.254135 4.521798 3.263469 3.873223 3.477509 12 H 5.160567 4.280277 2.776102 2.771354 2.039709 13 H 3.682577 2.622320 2.079380 3.488213 3.780071 14 H 2.158582 1.100987 2.148751 2.773543 3.766220 15 H 2.160608 1.096834 2.146041 3.480308 4.309495 16 H 1.096091 2.182780 3.507417 4.175333 5.217816 17 H 1.095669 2.197755 2.865557 2.930284 3.941174 18 H 1.096033 2.184214 2.829549 3.573671 4.425269 6 7 8 9 10 6 H 0.000000 7 H 1.759371 0.000000 8 C 3.226912 3.263399 0.000000 9 C 3.849812 3.939211 1.503812 0.000000 10 H 4.767558 4.534679 2.155016 1.098618 0.000000 11 H 4.368750 4.804171 2.154994 1.098871 1.759815 12 H 3.458273 3.551027 2.181033 1.093434 1.769595 13 H 4.118415 4.134336 1.091606 2.191695 2.531546 14 H 3.177062 2.550624 3.216917 4.583883 5.068553 15 H 3.883814 3.745003 2.563221 4.061126 4.509387 16 H 3.934368 4.341789 4.431740 5.854113 6.575504 17 H 2.374685 3.178286 4.029913 5.223290 6.094991 18 H 3.225927 4.176777 3.491192 4.727214 5.599563 11 12 13 14 15 11 H 0.000000 12 H 1.767939 0.000000 13 H 2.561326 3.111926 0.000000 14 H 5.330888 4.808823 3.425764 0.000000 15 H 4.571360 4.654625 2.233893 1.759975 0.000000 16 H 6.215556 6.187833 4.388326 2.495429 2.480994 17 H 5.619573 5.263958 4.414280 2.522773 3.085932 18 H 4.856695 5.078612 3.536962 3.077458 2.529493 16 17 18 16 H 0.000000 17 H 1.767026 0.000000 18 H 1.773746 1.770837 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.353690 -0.346779 0.547098 2 6 0 1.308918 -0.468811 -0.577299 3 6 0 -0.051590 0.104936 -0.226748 4 6 0 -0.097331 1.604457 -0.050314 5 1 0 -1.107312 1.984445 0.119670 6 1 0 0.522299 1.927522 0.796684 7 1 0 0.304881 2.109383 -0.939704 8 6 0 -1.112768 -0.706812 -0.097631 9 6 0 -2.532064 -0.351219 0.249648 10 1 0 -3.224950 -0.706954 -0.525157 11 1 0 -2.838312 -0.836553 1.186761 12 1 0 -2.691431 0.723945 0.368909 13 1 0 -0.944027 -1.772886 -0.260772 14 1 0 1.697860 0.040273 -1.472693 15 1 0 1.197737 -1.526419 -0.845902 16 1 0 3.304965 -0.798062 0.242409 17 1 0 2.554189 0.698520 0.807174 18 1 0 2.010973 -0.857844 1.454096 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1492603 2.0080535 1.6999998 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2485225820 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003401 -0.000216 -0.001037 Ang= -0.41 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) = -235.855789098 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0104 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 0.000011539 0.000008120 0.000022471 2 6 0.000029377 -0.000027042 0.000010980 3 6 0.000001526 0.000066391 -0.000067521 4 6 -0.000015307 0.000038902 -0.000061712 5 1 -0.000046748 0.000039847 -0.000127638 6 1 0.000009058 -0.000000819 0.000009177 7 1 0.000002702 0.000009187 -0.000021820 8 6 0.000279127 0.000093906 0.000173450 9 6 -0.000114158 0.000082972 -0.000162705 10 1 -0.000050488 0.000006541 0.000009048 11 1 -0.000041921 -0.000098087 0.000082349 12 1 -0.000107379 -0.000109286 0.000087017 13 1 0.000046349 -0.000116416 0.000047063 14 1 0.000011085 -0.000009117 0.000000303 15 1 -0.000012313 0.000003805 0.000000426 16 1 -0.000008501 -0.000003353 -0.000012798 17 1 0.000007324 0.000005817 0.000013075 18 1 -0.000001272 0.000008632 -0.000001166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279127 RMS 0.000070933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548326 RMS 0.000118496 Search for a local minimum. Step number 19 out of a maximum of 88 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 14 15 16 17 18 19 DE= -1.08D-06 DEPred=-3.41D-06 R= 3.16D-01 Trust test= 3.16D-01 RLast= 1.11D-01 DXMaxT set to 1.03D+00 ITU= 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00071 0.00121 0.00229 0.00318 0.01500 Eigenvalues --- 0.01803 0.03019 0.04015 0.05373 0.05405 Eigenvalues --- 0.05579 0.06813 0.06885 0.07239 0.07265 Eigenvalues --- 0.09827 0.13349 0.15560 0.15902 0.15991 Eigenvalues --- 0.16008 0.16031 0.16046 0.16170 0.16226 Eigenvalues --- 0.16381 0.16827 0.20963 0.23211 0.25116 Eigenvalues --- 0.28529 0.29342 0.30782 0.32247 0.33464 Eigenvalues --- 0.33486 0.33684 0.33765 0.33850 0.33950 Eigenvalues --- 0.34047 0.34133 0.34219 0.34688 0.34995 Eigenvalues --- 0.35788 0.38396 0.60238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.62933154D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94806 0.21235 0.34171 -0.58510 -0.02470 RFO-DIIS coefs: 0.14209 0.05409 -0.14335 0.05486 0.00000 Iteration 1 RMS(Cart)= 0.01198558 RMS(Int)= 0.00016247 Iteration 2 RMS(Cart)= 0.00016833 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90963 -0.00003 -0.00007 -0.00001 -0.00008 2.90955 R2 2.07131 0.00001 0.00001 0.00003 0.00003 2.07135 R3 2.07051 -0.00000 -0.00011 0.00007 -0.00004 2.07048 R4 2.07120 -0.00001 -0.00003 -0.00000 -0.00003 2.07117 R5 2.86781 -0.00005 0.00017 -0.00007 0.00010 2.86791 R6 2.08056 -0.00001 -0.00008 0.00004 -0.00004 2.08052 R7 2.07272 0.00001 -0.00002 0.00002 0.00000 2.07272 R8 2.85454 0.00009 0.00006 0.00008 0.00014 2.85468 R9 2.53653 0.00027 0.00012 0.00006 0.00018 2.53671 R10 2.06435 -0.00011 -0.00018 -0.00001 -0.00019 2.06416 R11 2.07502 -0.00001 -0.00004 0.00001 -0.00003 2.07499 R12 2.07676 0.00001 0.00003 -0.00000 0.00002 2.07678 R13 2.84179 -0.00022 -0.00085 -0.00009 -0.00094 2.84086 R14 2.06284 0.00002 0.00008 0.00005 0.00013 2.06297 R15 2.07609 0.00002 0.00029 0.00007 0.00036 2.07645 R16 2.07656 0.00010 -0.00009 0.00016 0.00006 2.07663 R17 2.06629 -0.00016 -0.00038 -0.00005 -0.00043 2.06586 A1 1.93186 0.00002 0.00004 0.00006 0.00010 1.93197 A2 1.95317 -0.00002 0.00005 -0.00013 -0.00008 1.95309 A3 1.93391 0.00000 -0.00011 0.00009 -0.00002 1.93388 A4 1.87545 0.00000 0.00000 -0.00000 -0.00000 1.87545 A5 1.88539 -0.00000 0.00000 0.00001 0.00001 1.88540 A6 1.88141 0.00001 0.00002 -0.00003 -0.00001 1.88140 A7 1.99289 -0.00003 0.00016 -0.00023 -0.00008 1.99281 A8 1.89393 0.00001 -0.00005 -0.00001 -0.00005 1.89388 A9 1.90079 0.00001 -0.00017 0.00015 -0.00002 1.90077 A10 1.90683 0.00000 -0.00001 -0.00003 -0.00004 1.90679 A11 1.90735 0.00002 0.00008 0.00014 0.00022 1.90758 A12 1.85720 -0.00000 -0.00002 -0.00000 -0.00003 1.85717 A13 2.01466 -0.00026 -0.00085 0.00003 -0.00081 2.01385 A14 2.09709 -0.00023 -0.00064 -0.00001 -0.00064 2.09645 A15 2.17143 0.00050 0.00147 -0.00003 0.00145 2.17288 A16 1.97303 0.00013 0.00073 -0.00005 0.00068 1.97371 A17 1.94451 -0.00002 -0.00018 0.00016 -0.00002 1.94449 A18 1.92889 -0.00001 -0.00049 0.00018 -0.00031 1.92858 A19 1.87481 -0.00005 0.00015 -0.00009 0.00006 1.87487 A20 1.88020 -0.00005 -0.00016 -0.00018 -0.00034 1.87986 A21 1.85725 -0.00001 -0.00008 -0.00004 -0.00012 1.85713 A22 2.24639 0.00055 0.00185 0.00032 0.00217 2.24856 A23 2.04207 -0.00018 -0.00045 0.00007 -0.00037 2.04170 A24 1.99472 -0.00037 -0.00140 -0.00039 -0.00179 1.99292 A25 1.93458 -0.00009 -0.00021 0.00011 -0.00010 1.93448 A26 1.93428 -0.00003 -0.00116 0.00000 -0.00116 1.93312 A27 1.97714 0.00011 0.00066 0.00026 0.00092 1.97806 A28 1.85736 -0.00001 -0.00023 -0.00036 -0.00059 1.85677 A29 1.87905 0.00002 0.00034 0.00001 0.00035 1.87940 A30 1.87617 -0.00000 0.00061 -0.00007 0.00054 1.87671 D1 3.11898 0.00001 0.00046 0.00015 0.00061 3.11960 D2 -1.03293 -0.00000 0.00052 -0.00005 0.00047 -1.03246 D3 0.98193 0.00000 0.00038 0.00002 0.00039 0.98232 D4 -1.07274 0.00001 0.00052 0.00011 0.00063 -1.07211 D5 1.05853 -0.00000 0.00058 -0.00010 0.00048 1.05902 D6 3.07339 0.00000 0.00044 -0.00003 0.00041 3.07381 D7 1.02769 0.00001 0.00050 0.00004 0.00055 1.02824 D8 -3.12422 -0.00001 0.00056 -0.00016 0.00040 -3.12382 D9 -1.10936 -0.00001 0.00042 -0.00009 0.00033 -1.10903 D10 1.17273 -0.00001 0.00081 -0.00017 0.00064 1.17337 D11 -1.97241 -0.00000 0.00075 -0.00015 0.00059 -1.97183 D12 -0.95146 0.00000 0.00077 0.00002 0.00079 -0.95066 D13 2.18659 0.00001 0.00070 0.00004 0.00074 2.18733 D14 -2.97699 -0.00001 0.00075 -0.00003 0.00073 -2.97626 D15 0.16105 0.00000 0.00069 -0.00001 0.00067 0.16172 D16 3.05911 0.00000 0.00172 0.00000 0.00172 3.06083 D17 -1.11080 0.00001 0.00230 -0.00003 0.00227 -1.10853 D18 0.95020 -0.00002 0.00177 0.00014 0.00191 0.95211 D19 -0.07876 -0.00001 0.00180 -0.00002 0.00178 -0.07698 D20 2.03452 0.00000 0.00239 -0.00005 0.00233 2.03685 D21 -2.18767 -0.00003 0.00185 0.00012 0.00197 -2.18570 D22 3.13378 -0.00003 -0.00037 0.00012 -0.00025 3.13353 D23 -0.00565 0.00001 -0.00028 0.00012 -0.00016 -0.00581 D24 -0.01170 -0.00002 -0.00046 0.00015 -0.00031 -0.01201 D25 3.13205 0.00001 -0.00037 0.00014 -0.00022 3.13183 D26 2.15807 0.00002 -0.03188 0.00022 -0.03166 2.12641 D27 -2.06683 -0.00006 -0.03303 -0.00015 -0.03318 -2.10001 D28 0.04365 -0.00001 -0.03263 -0.00006 -0.03269 0.01096 D29 -0.98564 -0.00001 -0.03197 0.00023 -0.03175 -1.01738 D30 1.07266 -0.00010 -0.03313 -0.00015 -0.03327 1.03938 D31 -3.10005 -0.00005 -0.03272 -0.00006 -0.03278 -3.13283 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.056963 0.001800 NO RMS Displacement 0.011986 0.001200 NO Predicted change in Energy=-4.797610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008757 -0.514429 0.187991 2 6 0 0.071598 0.355791 1.455604 3 6 0 1.394450 0.259152 2.193124 4 6 0 2.586651 0.830484 1.462208 5 1 0 3.502176 0.814386 2.057765 6 1 0 2.788807 0.280493 0.533592 7 1 0 2.395962 1.872727 1.170432 8 6 0 1.446817 -0.301174 3.411832 9 6 0 2.638701 -0.505737 4.304876 10 1 0 2.490661 -0.009617 5.274067 11 1 0 2.784089 -1.573119 4.522012 12 1 0 3.570583 -0.126915 3.876862 13 1 0 0.506876 -0.666815 3.829650 14 1 0 -0.110219 1.403979 1.172113 15 1 0 -0.742828 0.072418 2.133435 16 1 0 -0.992545 -0.418753 -0.285787 17 1 0 0.743163 -0.225303 -0.554619 18 1 0 0.149386 -1.571444 0.430805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539669 0.000000 3 C 2.566706 1.517634 0.000000 4 C 3.188818 2.559467 1.510630 0.000000 5 H 4.193859 3.513086 2.183830 1.092306 0.000000 6 H 2.928773 2.870366 2.167657 1.098036 1.765513 7 H 3.527942 2.790176 2.156977 1.098984 1.769507 8 C 3.543631 2.479851 1.342370 2.526046 2.702309 9 C 4.894676 3.930726 2.567628 3.141490 2.745509 10 H 5.689473 4.534981 3.281178 3.904518 3.470842 11 H 5.263512 4.525612 3.272925 3.895984 3.505473 12 H 5.154572 4.282335 2.778413 2.777641 2.049352 13 H 3.681138 2.621314 2.079283 3.488861 3.782242 14 H 2.158490 1.100964 2.148748 2.772392 3.765819 15 H 2.160556 1.096834 2.146250 3.480035 4.310023 16 H 1.096109 2.182833 3.507463 4.174532 5.216835 17 H 1.095650 2.197650 2.865129 2.929287 3.939245 18 H 1.096016 2.184147 2.829671 3.573977 4.424972 6 7 8 9 10 6 H 0.000000 7 H 1.759290 0.000000 8 C 3.228551 3.263525 0.000000 9 C 3.855292 3.942176 1.503317 0.000000 10 H 4.758694 4.515751 2.154655 1.098810 0.000000 11 H 4.398113 4.822612 2.153751 1.098904 1.759609 12 H 3.457544 3.564136 2.181056 1.093209 1.769795 13 H 4.119296 4.133928 1.091674 2.190083 2.540404 14 H 3.174001 2.549641 3.216869 4.584515 5.058543 15 H 3.882685 3.744394 2.562892 4.060069 4.508409 16 H 3.931787 4.342054 4.431331 5.853862 6.573591 17 H 2.371644 3.179509 4.029097 5.223639 6.088831 18 H 3.225955 4.178094 3.490477 4.726611 5.601613 11 12 13 14 15 11 H 0.000000 12 H 1.768134 0.000000 13 H 2.546851 3.111273 0.000000 14 H 5.334975 4.817427 3.425127 0.000000 15 H 4.566425 4.656693 2.232795 1.759940 0.000000 16 H 6.221773 6.183441 4.387096 2.495260 2.481177 17 H 5.635085 5.257567 4.412775 2.522782 3.085846 18 H 4.866173 5.066218 3.535293 3.077349 2.529284 16 17 18 16 H 0.000000 17 H 1.767024 0.000000 18 H 1.773755 1.770799 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.352745 -0.349800 0.547026 2 6 0 1.308015 -0.468966 -0.577660 3 6 0 -0.051719 0.106405 -0.226541 4 6 0 -0.094225 1.606010 -0.049388 5 1 0 -1.102780 1.988529 0.122740 6 1 0 0.528105 1.927548 0.796190 7 1 0 0.307121 2.110242 -0.939578 8 6 0 -1.113559 -0.704726 -0.098021 9 6 0 -2.532885 -0.351670 0.249584 10 1 0 -3.221962 -0.678839 -0.541312 11 1 0 -2.848457 -0.866016 1.167981 12 1 0 -2.687586 0.719681 0.402487 13 1 0 -0.945234 -1.770766 -0.262273 14 1 0 1.697829 0.040745 -1.472290 15 1 0 1.195514 -1.526075 -0.847675 16 1 0 3.303660 -0.801540 0.241824 17 1 0 2.554203 0.694883 0.808752 18 1 0 2.009352 -0.861911 1.453157 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1427857 2.0081947 1.6996419 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2339511890 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001364 0.000069 0.000439 Ang= -0.16 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) = -235.855793727 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0104 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 0.000000089 -0.000000399 0.000008496 2 6 0.000001881 -0.000003665 0.000006544 3 6 -0.000026876 -0.000007407 -0.000018259 4 6 -0.000013877 -0.000016287 0.000009334 5 1 0.000007626 0.000000465 0.000016543 6 1 0.000002469 -0.000001760 0.000002730 7 1 0.000004171 0.000003947 -0.000000625 8 6 0.000015038 0.000006586 -0.000016874 9 6 -0.000025413 -0.000001009 -0.000016615 10 1 0.000003564 -0.000001510 0.000008551 11 1 0.000008745 -0.000004096 0.000002258 12 1 0.000018055 0.000012431 -0.000001417 13 1 -0.000002833 0.000005107 0.000004646 14 1 0.000000773 0.000005412 -0.000003093 15 1 -0.000000030 0.000002753 0.000004735 16 1 -0.000000183 -0.000001445 -0.000003341 17 1 0.000006207 0.000003051 -0.000003545 18 1 0.000000595 -0.000002172 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026876 RMS 0.000009149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063834 RMS 0.000011521 Search for a local minimum. Step number 20 out of a maximum of 88 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 14 15 16 17 18 19 20 DE= -4.63D-06 DEPred=-4.80D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 1.7312D+00 2.4013D-01 Trust test= 9.65D-01 RLast= 8.00D-02 DXMaxT set to 1.03D+00 ITU= 1 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 0 Eigenvalues --- 0.00075 0.00123 0.00229 0.00309 0.01502 Eigenvalues --- 0.01807 0.03007 0.04011 0.05373 0.05405 Eigenvalues --- 0.05579 0.06790 0.06854 0.07034 0.07251 Eigenvalues --- 0.09815 0.13315 0.15448 0.15892 0.15932 Eigenvalues --- 0.15995 0.16008 0.16041 0.16096 0.16188 Eigenvalues --- 0.16345 0.16845 0.20967 0.22951 0.25048 Eigenvalues --- 0.28462 0.29130 0.30691 0.32197 0.32528 Eigenvalues --- 0.33473 0.33500 0.33702 0.33835 0.33850 Eigenvalues --- 0.33975 0.34092 0.34145 0.34238 0.34692 Eigenvalues --- 0.36016 0.37626 0.60448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.85229291D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91960 0.12202 -0.25830 0.21317 0.02489 RFO-DIIS coefs: 0.00067 -0.02204 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198615 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 -0.00000 -0.00006 0.00004 -0.00001 2.90954 R2 2.07135 0.00000 -0.00000 0.00001 0.00001 2.07135 R3 2.07048 0.00001 0.00000 0.00002 0.00002 2.07050 R4 2.07117 0.00000 0.00002 -0.00001 0.00001 2.07118 R5 2.86791 -0.00001 -0.00014 0.00006 -0.00008 2.86783 R6 2.08052 0.00001 0.00002 0.00000 0.00002 2.08054 R7 2.07272 0.00000 -0.00001 0.00002 0.00001 2.07273 R8 2.85468 -0.00002 0.00001 -0.00002 -0.00001 2.85466 R9 2.53671 -0.00002 0.00001 -0.00003 -0.00002 2.53669 R10 2.06416 0.00002 0.00004 0.00000 0.00004 2.06420 R11 2.07499 -0.00000 0.00001 -0.00000 0.00001 2.07500 R12 2.07678 0.00000 -0.00001 0.00001 -0.00001 2.07677 R13 2.84086 -0.00000 0.00013 -0.00014 -0.00001 2.84085 R14 2.06297 0.00000 -0.00000 0.00000 -0.00000 2.06296 R15 2.07645 0.00001 -0.00003 0.00001 -0.00002 2.07643 R16 2.07663 0.00001 0.00001 0.00005 0.00006 2.07669 R17 2.06586 0.00002 0.00003 0.00003 0.00005 2.06592 A1 1.93197 0.00000 -0.00005 0.00010 0.00006 1.93202 A2 1.95309 -0.00000 -0.00001 -0.00006 -0.00007 1.95302 A3 1.93388 0.00000 0.00001 -0.00000 0.00001 1.93389 A4 1.87545 -0.00000 0.00000 -0.00000 0.00000 1.87545 A5 1.88540 -0.00000 0.00003 -0.00003 0.00000 1.88540 A6 1.88140 0.00000 0.00001 -0.00001 -0.00000 1.88140 A7 1.99281 -0.00001 -0.00008 -0.00002 -0.00010 1.99271 A8 1.89388 0.00000 0.00002 -0.00005 -0.00003 1.89385 A9 1.90077 0.00001 0.00009 0.00002 0.00011 1.90088 A10 1.90679 0.00000 -0.00002 -0.00001 -0.00003 1.90675 A11 1.90758 0.00000 -0.00004 0.00008 0.00004 1.90761 A12 1.85717 -0.00000 0.00005 -0.00003 0.00002 1.85719 A13 2.01385 0.00003 0.00007 0.00005 0.00012 2.01397 A14 2.09645 0.00003 0.00009 0.00003 0.00013 2.09658 A15 2.17288 -0.00006 -0.00017 -0.00008 -0.00025 2.17263 A16 1.97371 -0.00001 -0.00011 -0.00001 -0.00012 1.97359 A17 1.94449 0.00000 0.00003 0.00000 0.00003 1.94452 A18 1.92858 0.00001 0.00011 0.00001 0.00011 1.92870 A19 1.87487 0.00000 -0.00001 -0.00003 -0.00005 1.87482 A20 1.87986 -0.00000 -0.00005 0.00003 -0.00002 1.87984 A21 1.85713 0.00000 0.00004 0.00000 0.00005 1.85718 A22 2.24856 -0.00003 -0.00016 0.00005 -0.00011 2.24845 A23 2.04170 0.00002 0.00006 0.00002 0.00007 2.04177 A24 1.99292 0.00001 0.00011 -0.00007 0.00004 1.99296 A25 1.93448 0.00001 0.00008 -0.00010 -0.00002 1.93445 A26 1.93312 0.00001 0.00011 0.00005 0.00016 1.93327 A27 1.97806 0.00000 0.00001 0.00001 0.00001 1.97807 A28 1.85677 -0.00001 -0.00005 0.00001 -0.00004 1.85673 A29 1.87940 -0.00001 -0.00002 -0.00001 -0.00003 1.87937 A30 1.87671 -0.00001 -0.00014 0.00005 -0.00009 1.87662 D1 3.11960 0.00000 -0.00003 0.00010 0.00007 3.11967 D2 -1.03246 -0.00000 -0.00011 0.00004 -0.00006 -1.03253 D3 0.98232 0.00000 0.00001 -0.00000 0.00001 0.98233 D4 -1.07211 0.00000 -0.00007 0.00013 0.00007 -1.07204 D5 1.05902 -0.00000 -0.00014 0.00007 -0.00007 1.05895 D6 3.07381 0.00000 -0.00002 0.00003 0.00000 3.07381 D7 1.02824 -0.00000 -0.00005 0.00007 0.00002 1.02826 D8 -3.12382 -0.00000 -0.00012 0.00001 -0.00011 -3.12393 D9 -1.10903 0.00000 -0.00000 -0.00004 -0.00004 -1.10907 D10 1.17337 -0.00000 -0.00080 0.00004 -0.00076 1.17261 D11 -1.97183 -0.00000 -0.00055 0.00002 -0.00054 -1.97236 D12 -0.95066 0.00000 -0.00075 0.00012 -0.00063 -0.95129 D13 2.18733 0.00000 -0.00050 0.00009 -0.00041 2.18692 D14 -2.97626 0.00000 -0.00078 0.00012 -0.00066 -2.97692 D15 0.16172 0.00000 -0.00053 0.00009 -0.00043 0.16129 D16 3.06083 -0.00000 -0.00268 -0.00000 -0.00268 3.05815 D17 -1.10853 -0.00001 -0.00275 -0.00005 -0.00281 -1.11134 D18 0.95211 0.00000 -0.00261 -0.00005 -0.00266 0.94946 D19 -0.07698 -0.00000 -0.00294 0.00002 -0.00292 -0.07990 D20 2.03685 -0.00001 -0.00302 -0.00003 -0.00305 2.03380 D21 -2.18570 0.00000 -0.00287 -0.00002 -0.00290 -2.18859 D22 3.13353 0.00000 -0.00012 -0.00006 -0.00017 3.13336 D23 -0.00581 0.00000 -0.00010 0.00020 0.00010 -0.00571 D24 -0.01201 0.00000 0.00016 -0.00008 0.00008 -0.01194 D25 3.13183 0.00000 0.00018 0.00017 0.00035 3.13218 D26 2.12641 0.00000 0.00447 0.00010 0.00458 2.13099 D27 -2.10001 0.00000 0.00453 0.00008 0.00461 -2.09540 D28 0.01096 0.00001 0.00443 0.00019 0.00462 0.01558 D29 -1.01738 0.00000 0.00445 -0.00014 0.00431 -1.01307 D30 1.03938 0.00001 0.00451 -0.00017 0.00435 1.04373 D31 -3.13283 0.00001 0.00441 -0.00006 0.00436 -3.12847 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007309 0.001800 NO RMS Displacement 0.001986 0.001200 NO Predicted change in Energy=-9.163565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008908 -0.513994 0.188028 2 6 0 0.071402 0.356041 1.455763 3 6 0 1.394231 0.259185 2.193209 4 6 0 2.586730 0.829586 1.462064 5 1 0 3.501596 0.815713 2.058730 6 1 0 2.790407 0.277300 0.535138 7 1 0 2.395630 1.870927 1.167367 8 6 0 1.446657 -0.300773 3.412074 9 6 0 2.638771 -0.505496 4.304767 10 1 0 2.489290 -0.012914 5.275529 11 1 0 2.786754 -1.573242 4.518501 12 1 0 3.569905 -0.123048 3.878280 13 1 0 0.506744 -0.666135 3.830196 14 1 0 -0.110256 1.404293 1.172359 15 1 0 -0.743063 0.072711 2.133573 16 1 0 -0.992632 -0.418221 -0.285868 17 1 0 0.743130 -0.224756 -0.554439 18 1 0 0.149185 -1.571056 0.430690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539663 0.000000 3 C 2.566584 1.517592 0.000000 4 C 3.188371 2.559523 1.510623 0.000000 5 H 4.194196 3.512990 2.183757 1.092329 0.000000 6 H 2.929640 2.871713 2.167679 1.098042 1.765505 7 H 3.525444 2.789281 2.157050 1.098980 1.769510 8 C 3.543812 2.479896 1.342361 2.525869 2.702010 9 C 4.894672 3.930706 2.567546 3.141036 2.744948 10 H 5.689881 4.535739 3.282360 3.906637 3.472634 11 H 5.262198 4.525001 3.271679 3.892993 3.502653 12 H 5.155453 4.282247 2.778331 2.777092 2.048585 13 H 3.681635 2.621508 2.079321 3.488778 3.781944 14 H 2.158473 1.100977 2.148695 2.772716 3.765309 15 H 2.160637 1.096839 2.146243 3.480130 4.309847 16 H 1.096113 2.182871 3.507395 4.174221 5.217070 17 H 1.095662 2.197602 2.864908 2.928614 3.939589 18 H 1.096020 2.184154 2.829557 3.573295 4.425589 6 7 8 9 10 6 H 0.000000 7 H 1.759321 0.000000 8 C 3.227474 3.264283 0.000000 9 C 3.853032 3.943321 1.503312 0.000000 10 H 4.758802 4.520467 2.154626 1.098800 0.000000 11 H 4.392231 4.821346 2.153884 1.098937 1.759602 12 H 3.456080 3.564254 2.181081 1.093237 1.769791 13 H 4.118567 4.134638 1.091674 2.190105 2.538931 14 H 3.176478 2.548968 3.216761 4.584367 5.059854 15 H 3.883589 3.744133 2.562993 4.060198 4.508584 16 H 3.933089 4.339633 4.431557 5.853941 6.573978 17 H 2.372885 3.176045 4.029138 5.223423 6.089538 18 H 3.225428 4.175699 3.490802 4.726725 5.601461 11 12 13 14 15 11 H 0.000000 12 H 1.768126 0.000000 13 H 2.548539 3.111303 0.000000 14 H 5.334327 4.816468 3.425122 0.000000 15 H 4.566908 4.656610 2.233035 1.759968 0.000000 16 H 6.220915 6.184173 4.387662 2.495310 2.481328 17 H 5.632897 5.258326 4.413130 2.522677 3.085881 18 H 4.864871 5.067932 3.536011 3.077351 2.529404 16 17 18 16 H 0.000000 17 H 1.767040 0.000000 18 H 1.773762 1.770812 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.352790 -0.349177 0.547055 2 6 0 1.308041 -0.469442 -0.577488 3 6 0 -0.051668 0.106074 -0.226691 4 6 0 -0.094259 1.605692 -0.049727 5 1 0 -1.103262 1.988384 0.119510 6 1 0 0.525646 1.927120 0.797680 7 1 0 0.309711 2.109882 -0.938748 8 6 0 -1.113633 -0.704842 -0.097938 9 6 0 -2.532837 -0.351300 0.249646 10 1 0 -3.222521 -0.682633 -0.538970 11 1 0 -2.847126 -0.861589 1.170782 12 1 0 -2.688230 0.720650 0.397775 13 1 0 -0.945518 -1.770994 -0.261670 14 1 0 1.697729 0.039682 -1.472521 15 1 0 1.195630 -1.526766 -0.846722 16 1 0 3.303803 -0.800977 0.242235 17 1 0 2.554022 0.695791 0.807870 18 1 0 2.009516 -0.860573 1.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1442458 2.0081808 1.6997274 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2380407887 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000311 0.000016 -0.000010 Ang= 0.04 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) = -235.855793821 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0104 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 0.000000137 -0.000000520 -0.000000052 2 6 0.000000247 0.000002919 -0.000000173 3 6 -0.000004104 -0.000001728 -0.000004733 4 6 0.000000133 0.000000998 0.000005848 5 1 -0.000001891 -0.000000543 -0.000000813 6 1 0.000000487 -0.000000494 -0.000000896 7 1 -0.000000308 0.000000295 -0.000001763 8 6 0.000007432 0.000000185 -0.000004077 9 6 -0.000003483 -0.000001557 0.000001084 10 1 0.000000525 0.000000871 0.000000941 11 1 -0.000000415 0.000002289 0.000000418 12 1 0.000001415 -0.000000607 0.000002992 13 1 -0.000002842 0.000000753 0.000000950 14 1 -0.000000469 -0.000001025 0.000000372 15 1 0.000001867 -0.000000164 0.000000030 16 1 0.000001226 -0.000000824 -0.000000127 17 1 0.000000157 -0.000000151 0.000000371 18 1 -0.000000114 -0.000000697 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007432 RMS 0.000002016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009928 RMS 0.000001760 Search for a local minimum. Step number 21 out of a maximum of 88 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 14 15 16 17 18 19 20 21 DE= -9.37D-08 DEPred=-9.16D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.31D-02 DXMaxT set to 1.03D+00 ITU= 0 1 0 1 1 -1 1 1 -1 1 1 1 1 1 1 0 0 1 0 1 ITU= 0 Eigenvalues --- 0.00073 0.00125 0.00230 0.00310 0.01501 Eigenvalues --- 0.01811 0.03002 0.04018 0.05373 0.05404 Eigenvalues --- 0.05579 0.06765 0.06836 0.06946 0.07260 Eigenvalues --- 0.09805 0.13273 0.15329 0.15720 0.15909 Eigenvalues --- 0.15994 0.16008 0.16036 0.16094 0.16182 Eigenvalues --- 0.16346 0.16836 0.21008 0.22337 0.25030 Eigenvalues --- 0.28609 0.29194 0.30659 0.31908 0.32744 Eigenvalues --- 0.33473 0.33505 0.33702 0.33837 0.33854 Eigenvalues --- 0.33974 0.34107 0.34140 0.34245 0.34687 Eigenvalues --- 0.36780 0.37907 0.61269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.04504719D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93428 0.05475 0.00084 0.01012 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014836 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90954 0.00000 -0.00000 0.00000 -0.00000 2.90954 R2 2.07135 -0.00000 -0.00000 -0.00000 -0.00000 2.07135 R3 2.07050 -0.00000 -0.00000 0.00000 -0.00000 2.07050 R4 2.07118 0.00000 -0.00000 0.00000 0.00000 2.07118 R5 2.86783 -0.00000 -0.00000 -0.00000 -0.00001 2.86783 R6 2.08054 -0.00000 -0.00000 0.00000 -0.00000 2.08054 R7 2.07273 -0.00000 -0.00000 -0.00000 -0.00000 2.07272 R8 2.85466 -0.00000 0.00001 -0.00002 -0.00001 2.85466 R9 2.53669 0.00000 0.00000 -0.00000 -0.00000 2.53669 R10 2.06420 -0.00000 -0.00001 0.00000 -0.00000 2.06420 R11 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 R12 2.07677 0.00000 -0.00000 0.00000 0.00000 2.07677 R13 2.84085 0.00000 0.00002 -0.00002 0.00000 2.84085 R14 2.06296 0.00000 -0.00000 0.00001 0.00001 2.06297 R15 2.07643 0.00000 -0.00001 0.00001 0.00000 2.07643 R16 2.07669 -0.00000 -0.00001 0.00000 -0.00001 2.07668 R17 2.06592 0.00000 -0.00000 0.00001 0.00000 2.06592 A1 1.93202 0.00000 0.00000 0.00000 0.00000 1.93202 A2 1.95302 -0.00000 -0.00000 -0.00000 -0.00000 1.95302 A3 1.93389 0.00000 0.00000 0.00000 0.00001 1.93390 A4 1.87545 0.00000 0.00000 -0.00000 -0.00000 1.87545 A5 1.88540 -0.00000 -0.00000 -0.00000 -0.00000 1.88540 A6 1.88140 0.00000 -0.00000 0.00000 0.00000 1.88140 A7 1.99271 -0.00000 0.00000 -0.00000 0.00000 1.99272 A8 1.89385 0.00000 -0.00000 0.00001 0.00001 1.89386 A9 1.90088 0.00000 -0.00000 0.00001 0.00000 1.90088 A10 1.90675 0.00000 -0.00000 0.00001 0.00001 1.90676 A11 1.90761 -0.00000 0.00000 -0.00002 -0.00002 1.90759 A12 1.85719 -0.00000 -0.00000 0.00000 -0.00000 1.85719 A13 2.01397 0.00000 -0.00000 0.00002 0.00001 2.01398 A14 2.09658 -0.00000 0.00000 -0.00001 -0.00001 2.09658 A15 2.17263 0.00000 0.00000 -0.00001 -0.00001 2.17262 A16 1.97359 -0.00000 0.00000 -0.00001 -0.00001 1.97358 A17 1.94452 -0.00000 -0.00000 0.00000 -0.00000 1.94452 A18 1.92870 0.00000 -0.00000 0.00001 0.00001 1.92870 A19 1.87482 -0.00000 0.00000 -0.00000 -0.00000 1.87482 A20 1.87984 0.00000 0.00001 0.00000 0.00001 1.87985 A21 1.85718 -0.00000 -0.00001 0.00000 -0.00000 1.85717 A22 2.24845 0.00001 -0.00001 0.00004 0.00003 2.24848 A23 2.04177 -0.00001 -0.00000 -0.00002 -0.00002 2.04175 A24 1.99296 -0.00000 0.00001 -0.00003 -0.00001 1.99295 A25 1.93445 0.00000 0.00001 -0.00001 0.00000 1.93446 A26 1.93327 -0.00000 -0.00000 -0.00001 -0.00001 1.93327 A27 1.97807 0.00000 -0.00002 0.00004 0.00003 1.97810 A28 1.85673 -0.00000 0.00001 -0.00002 -0.00001 1.85673 A29 1.87937 -0.00000 -0.00000 -0.00001 -0.00001 1.87936 A30 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87662 D1 3.11967 -0.00000 0.00005 -0.00006 -0.00001 3.11966 D2 -1.03253 0.00000 0.00004 -0.00004 0.00001 -1.03252 D3 0.98233 0.00000 0.00004 -0.00003 0.00001 0.98234 D4 -1.07204 -0.00000 0.00005 -0.00006 -0.00001 -1.07205 D5 1.05895 0.00000 0.00005 -0.00004 0.00000 1.05895 D6 3.07381 0.00000 0.00004 -0.00003 0.00001 3.07382 D7 1.02826 -0.00000 0.00005 -0.00006 -0.00001 1.02826 D8 -3.12393 0.00000 0.00005 -0.00004 0.00001 -3.12392 D9 -1.10907 0.00000 0.00004 -0.00003 0.00001 -1.10906 D10 1.17261 0.00000 -0.00013 0.00001 -0.00012 1.17248 D11 -1.97236 -0.00000 -0.00012 -0.00004 -0.00016 -1.97252 D12 -0.95129 -0.00000 -0.00013 -0.00000 -0.00014 -0.95143 D13 2.18692 -0.00000 -0.00012 -0.00005 -0.00017 2.18675 D14 -2.97692 0.00000 -0.00013 0.00000 -0.00013 -2.97705 D15 0.16129 -0.00000 -0.00012 -0.00004 -0.00017 0.16113 D16 3.05815 -0.00000 -0.00020 -0.00002 -0.00023 3.05792 D17 -1.11134 -0.00000 -0.00020 -0.00004 -0.00023 -1.11157 D18 0.94946 -0.00000 -0.00021 -0.00003 -0.00024 0.94922 D19 -0.07990 0.00000 -0.00022 0.00003 -0.00019 -0.08009 D20 2.03380 0.00000 -0.00021 0.00001 -0.00020 2.03360 D21 -2.18859 -0.00000 -0.00022 0.00002 -0.00020 -2.18879 D22 3.13336 0.00000 0.00001 0.00004 0.00005 3.13341 D23 -0.00571 -0.00000 -0.00000 -0.00001 -0.00001 -0.00572 D24 -0.01194 -0.00000 0.00002 -0.00001 0.00001 -0.01193 D25 3.13218 -0.00000 0.00001 -0.00006 -0.00005 3.13213 D26 2.13099 -0.00000 -0.00016 -0.00001 -0.00017 2.13082 D27 -2.09540 -0.00000 -0.00014 -0.00004 -0.00018 -2.09558 D28 0.01558 -0.00000 -0.00015 -0.00003 -0.00018 0.01541 D29 -1.01307 0.00000 -0.00015 0.00004 -0.00011 -1.01318 D30 1.04373 -0.00000 -0.00013 0.00001 -0.00012 1.04361 D31 -3.12847 0.00000 -0.00014 0.00002 -0.00012 -3.12859 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-9.345399D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,18) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5176 -DE/DX = 0.0 ! ! R6 R(2,14) 1.101 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5106 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3424 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,6) 1.098 -DE/DX = 0.0 ! ! R12 R(4,7) 1.099 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5033 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.6968 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8998 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.804 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.4553 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.0257 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.796 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1741 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.5097 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9124 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.2489 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.2981 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.4093 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3919 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.1253 -DE/DX = 0.0 ! ! A15 A(4,3,8) 124.4825 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.0781 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4128 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.5062 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4195 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7068 -DE/DX = 0.0 ! ! A21 A(6,4,7) 106.4084 -DE/DX = 0.0 ! ! A22 A(3,8,9) 128.8265 -DE/DX = 0.0 ! ! A23 A(3,8,13) 116.9851 -DE/DX = 0.0 ! ! A24 A(9,8,13) 114.1883 -DE/DX = 0.0 ! ! A25 A(8,9,10) 110.8361 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.7685 -DE/DX = 0.0 ! ! A27 A(8,9,12) 113.3353 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.383 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.6798 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.5226 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 178.7438 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -59.1594 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 56.2835 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -61.4234 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.6734 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 176.1162 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.9152 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -178.988 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -63.5452 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 67.1854 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -113.0081 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -54.5052 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 125.3014 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -170.5652 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) 9.2414 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 175.2189 -DE/DX = 0.0 ! ! D17 D(2,3,4,6) -63.6749 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 54.3998 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -4.5781 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 116.5281 -DE/DX = 0.0 ! ! D21 D(8,3,4,7) -125.3972 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 179.5282 -DE/DX = 0.0 ! ! D23 D(2,3,8,13) -0.3273 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -0.6839 -DE/DX = 0.0 ! ! D25 D(4,3,8,13) 179.4607 -DE/DX = 0.0 ! ! D26 D(3,8,9,10) 122.0965 -DE/DX = 0.0 ! ! D27 D(3,8,9,11) -120.0574 -DE/DX = 0.0 ! ! D28 D(3,8,9,12) 0.8928 -DE/DX = 0.0 ! ! D29 D(13,8,9,10) -58.0448 -DE/DX = 0.0 ! ! D30 D(13,8,9,11) 59.8014 -DE/DX = 0.0 ! ! D31 D(13,8,9,12) -179.2484 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008908 -0.513994 0.188028 2 6 0 0.071402 0.356041 1.455763 3 6 0 1.394231 0.259185 2.193209 4 6 0 2.586730 0.829586 1.462064 5 1 0 3.501596 0.815713 2.058730 6 1 0 2.790407 0.277300 0.535138 7 1 0 2.395630 1.870927 1.167367 8 6 0 1.446657 -0.300773 3.412074 9 6 0 2.638771 -0.505496 4.304767 10 1 0 2.489290 -0.012914 5.275529 11 1 0 2.786754 -1.573242 4.518501 12 1 0 3.569905 -0.123048 3.878280 13 1 0 0.506744 -0.666135 3.830196 14 1 0 -0.110256 1.404293 1.172359 15 1 0 -0.743063 0.072711 2.133573 16 1 0 -0.992632 -0.418221 -0.285868 17 1 0 0.743130 -0.224756 -0.554439 18 1 0 0.149185 -1.571056 0.430690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539663 0.000000 3 C 2.566584 1.517592 0.000000 4 C 3.188371 2.559523 1.510623 0.000000 5 H 4.194196 3.512990 2.183757 1.092329 0.000000 6 H 2.929640 2.871713 2.167679 1.098042 1.765505 7 H 3.525444 2.789281 2.157050 1.098980 1.769510 8 C 3.543812 2.479896 1.342361 2.525869 2.702010 9 C 4.894672 3.930706 2.567546 3.141036 2.744948 10 H 5.689881 4.535739 3.282360 3.906637 3.472634 11 H 5.262198 4.525001 3.271679 3.892993 3.502653 12 H 5.155453 4.282247 2.778331 2.777092 2.048585 13 H 3.681635 2.621508 2.079321 3.488778 3.781944 14 H 2.158473 1.100977 2.148695 2.772716 3.765309 15 H 2.160637 1.096839 2.146243 3.480130 4.309847 16 H 1.096113 2.182871 3.507395 4.174221 5.217070 17 H 1.095662 2.197602 2.864908 2.928614 3.939589 18 H 1.096020 2.184154 2.829557 3.573295 4.425589 6 7 8 9 10 6 H 0.000000 7 H 1.759321 0.000000 8 C 3.227474 3.264283 0.000000 9 C 3.853032 3.943321 1.503312 0.000000 10 H 4.758802 4.520467 2.154626 1.098800 0.000000 11 H 4.392231 4.821346 2.153884 1.098937 1.759602 12 H 3.456080 3.564254 2.181081 1.093237 1.769791 13 H 4.118567 4.134638 1.091674 2.190105 2.538931 14 H 3.176478 2.548968 3.216761 4.584367 5.059854 15 H 3.883589 3.744133 2.562993 4.060198 4.508584 16 H 3.933089 4.339633 4.431557 5.853941 6.573978 17 H 2.372885 3.176045 4.029138 5.223423 6.089538 18 H 3.225428 4.175699 3.490802 4.726725 5.601461 11 12 13 14 15 11 H 0.000000 12 H 1.768126 0.000000 13 H 2.548539 3.111303 0.000000 14 H 5.334327 4.816468 3.425122 0.000000 15 H 4.566908 4.656610 2.233035 1.759968 0.000000 16 H 6.220915 6.184173 4.387662 2.495310 2.481328 17 H 5.632897 5.258326 4.413130 2.522677 3.085881 18 H 4.864871 5.067932 3.536011 3.077351 2.529404 16 17 18 16 H 0.000000 17 H 1.767040 0.000000 18 H 1.773762 1.770812 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.352790 -0.349177 0.547055 2 6 0 1.308041 -0.469442 -0.577488 3 6 0 -0.051668 0.106074 -0.226691 4 6 0 -0.094259 1.605692 -0.049727 5 1 0 -1.103262 1.988384 0.119510 6 1 0 0.525646 1.927120 0.797680 7 1 0 0.309711 2.109882 -0.938748 8 6 0 -1.113633 -0.704842 -0.097938 9 6 0 -2.532837 -0.351300 0.249646 10 1 0 -3.222521 -0.682633 -0.538970 11 1 0 -2.847126 -0.861589 1.170782 12 1 0 -2.688230 0.720650 0.397775 13 1 0 -0.945518 -1.770994 -0.261670 14 1 0 1.697729 0.039682 -1.472521 15 1 0 1.195630 -1.526766 -0.846722 16 1 0 3.303803 -0.800977 0.242235 17 1 0 2.554022 0.695791 0.807870 18 1 0 2.009516 -0.860573 1.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1442458 2.0081808 1.6997274 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18133 -10.17888 -10.17520 -10.17464 -10.17263 Alpha occ. eigenvalues -- -10.17181 -0.80818 -0.74443 -0.70772 -0.65622 Alpha occ. eigenvalues -- -0.59976 -0.50746 -0.46282 -0.44438 -0.41632 Alpha occ. eigenvalues -- -0.39954 -0.39846 -0.38927 -0.37386 -0.35791 Alpha occ. eigenvalues -- -0.34848 -0.33081 -0.31414 -0.22558 Alpha virt. eigenvalues -- 0.03637 0.09341 0.12162 0.12491 0.14144 Alpha virt. eigenvalues -- 0.15134 0.16856 0.17325 0.17657 0.18626 Alpha virt. eigenvalues -- 0.20604 0.21504 0.23426 0.24411 0.24738 Alpha virt. eigenvalues -- 0.26886 0.33880 0.46184 0.49853 0.51435 Alpha virt. eigenvalues -- 0.52606 0.53307 0.55411 0.58395 0.61540 Alpha virt. eigenvalues -- 0.62512 0.64050 0.65876 0.67978 0.71788 Alpha virt. eigenvalues -- 0.74190 0.77900 0.78686 0.80894 0.84662 Alpha virt. eigenvalues -- 0.84899 0.87737 0.89019 0.89914 0.90824 Alpha virt. eigenvalues -- 0.91773 0.92626 0.94056 0.96091 0.97456 Alpha virt. eigenvalues -- 0.99367 1.00948 1.04378 1.15770 1.20869 Alpha virt. eigenvalues -- 1.23833 1.33646 1.38952 1.43569 1.48870 Alpha virt. eigenvalues -- 1.56608 1.60667 1.70680 1.74571 1.77997 Alpha virt. eigenvalues -- 1.84901 1.86000 1.92409 1.97188 1.97989 Alpha virt. eigenvalues -- 2.00308 2.02012 2.07440 2.11831 2.14410 Alpha virt. eigenvalues -- 2.26170 2.28823 2.29976 2.30568 2.33090 Alpha virt. eigenvalues -- 2.35821 2.42998 2.47290 2.51649 2.53254 Alpha virt. eigenvalues -- 2.62268 2.70418 2.89304 3.03677 4.09890 Alpha virt. eigenvalues -- 4.17434 4.26068 4.32441 4.44184 4.56097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100428 0.355061 -0.046735 -0.001207 0.000060 0.002953 2 C 0.355061 5.071291 0.383213 -0.084585 0.004941 -0.002220 3 C -0.046735 0.383213 4.589744 0.375147 -0.024177 -0.031561 4 C -0.001207 -0.084585 0.375147 5.201529 0.360442 0.365036 5 H 0.000060 0.004941 -0.024177 0.360442 0.559946 -0.028947 6 H 0.002953 -0.002220 -0.031561 0.365036 -0.028947 0.575738 7 H -0.000883 -0.003115 -0.031164 0.361434 -0.028164 -0.037606 8 C -0.004367 -0.024198 0.720889 -0.051438 -0.006491 -0.000636 9 C -0.000142 0.006992 -0.023066 -0.021577 0.002831 0.000526 10 H -0.000005 -0.000172 -0.000960 0.000442 -0.000130 -0.000031 11 H 0.000023 -0.000125 -0.000959 0.000435 -0.000245 0.000070 12 H -0.000002 0.000016 -0.005919 0.002791 0.007933 -0.000234 13 H 0.000434 -0.018695 -0.032863 0.008099 -0.000031 -0.000184 14 H -0.046991 0.361406 -0.034885 -0.004469 -0.000035 -0.000620 15 H -0.036160 0.364379 -0.035365 0.005946 -0.000180 -0.000031 16 H 0.366888 -0.026413 0.004124 -0.000024 0.000001 -0.000121 17 H 0.377937 -0.033634 -0.005646 0.002670 -0.000088 0.002166 18 H 0.373777 -0.035948 0.000103 -0.000301 -0.000018 -0.000033 7 8 9 10 11 12 1 C -0.000883 -0.004367 -0.000142 -0.000005 0.000023 -0.000002 2 C -0.003115 -0.024198 0.006992 -0.000172 -0.000125 0.000016 3 C -0.031164 0.720889 -0.023066 -0.000960 -0.000959 -0.005919 4 C 0.361434 -0.051438 -0.021577 0.000442 0.000435 0.002791 5 H -0.028164 -0.006491 0.002831 -0.000130 -0.000245 0.007933 6 H -0.037606 -0.000636 0.000526 -0.000031 0.000070 -0.000234 7 H 0.582989 0.000688 0.000445 0.000046 -0.000026 -0.000175 8 C 0.000688 4.920424 0.354495 -0.030540 -0.030531 -0.032646 9 C 0.000445 0.354495 5.126946 0.368130 0.368212 0.368613 10 H 0.000046 -0.030540 0.368130 0.577238 -0.036750 -0.028808 11 H -0.000026 -0.030531 0.368212 -0.036750 0.576749 -0.028888 12 H -0.000175 -0.032646 0.368613 -0.028808 -0.028888 0.561723 13 H -0.000185 0.352037 -0.065318 -0.000856 -0.000901 0.004860 14 H 0.006115 0.000796 -0.000224 0.000019 -0.000004 0.000003 15 H -0.000014 -0.007934 0.000082 -0.000007 -0.000012 0.000014 16 H -0.000005 0.000042 0.000003 0.000000 -0.000000 0.000000 17 H 0.000284 0.000040 0.000007 0.000000 -0.000000 -0.000001 18 H 0.000097 0.002267 -0.000068 0.000001 -0.000006 0.000001 13 14 15 16 17 18 1 C 0.000434 -0.046991 -0.036160 0.366888 0.377937 0.373777 2 C -0.018695 0.361406 0.364379 -0.026413 -0.033634 -0.035948 3 C -0.032863 -0.034885 -0.035365 0.004124 -0.005646 0.000103 4 C 0.008099 -0.004469 0.005946 -0.000024 0.002670 -0.000301 5 H -0.000031 -0.000035 -0.000180 0.000001 -0.000088 -0.000018 6 H -0.000184 -0.000620 -0.000031 -0.000121 0.002166 -0.000033 7 H -0.000185 0.006115 -0.000014 -0.000005 0.000284 0.000097 8 C 0.352037 0.000796 -0.007934 0.000042 0.000040 0.002267 9 C -0.065318 -0.000224 0.000082 0.000003 0.000007 -0.000068 10 H -0.000856 0.000019 -0.000007 0.000000 0.000000 0.000001 11 H -0.000901 -0.000004 -0.000012 -0.000000 -0.000000 -0.000006 12 H 0.004860 0.000003 0.000014 0.000000 -0.000001 0.000001 13 H 0.631703 0.000327 0.009879 -0.000038 0.000007 0.000149 14 H 0.000327 0.622003 -0.035635 -0.002218 -0.004323 0.005723 15 H 0.009879 -0.035635 0.600503 -0.003479 0.004991 -0.004023 16 H -0.000038 -0.002218 -0.003479 0.579813 -0.031063 -0.029800 17 H 0.000007 -0.004323 0.004991 -0.031063 0.574627 -0.032327 18 H 0.000149 0.005723 -0.004023 -0.029800 -0.032327 0.572738 Mulliken charges: 1 1 C -0.441068 2 C -0.318193 3 C 0.200081 4 C -0.520369 5 H 0.152351 6 H 0.155735 7 H 0.149239 8 C -0.162898 9 C -0.486885 10 H 0.152382 11 H 0.152958 12 H 0.150720 13 H 0.111578 14 H 0.133012 15 H 0.137047 16 H 0.142289 17 H 0.144353 18 H 0.147668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006758 2 C -0.048134 3 C 0.200081 4 C -0.063044 8 C -0.051320 9 C -0.030825 Electronic spatial extent (au): = 800.6903 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0262 Y= 0.1522 Z= 0.0315 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7351 YY= -38.6721 ZZ= -40.6124 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6047 YY= 0.6678 ZZ= -1.2725 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4020 YYY= -1.0674 ZZZ= 0.6618 XYY= -0.5422 XXY= -0.5276 XXZ= -0.6023 XZZ= 0.4123 YZZ= 0.5272 YYZ= -0.1708 XYZ= 0.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.7658 YYYY= -248.2224 ZZZZ= -106.8855 XXXY= -0.1799 XXXZ= -2.1989 YYYX= 0.1490 YYYZ= 1.0297 ZZZX= -2.0494 ZZZY= -2.2580 XXYY= -162.5756 XXZZ= -142.9947 YYZZ= -57.7750 XXYZ= 1.2411 YYXZ= -0.5340 ZZXY= 2.1704 N-N= 2.362380407887D+02 E-N=-1.016991163377D+03 KE= 2.334288211942D+02 B after Tr= -0.016605 -0.131129 0.027124 Rot= 0.998204 0.040393 -0.000066 0.044236 Ang= 6.87 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 C,8,B8,3,A7,2,D6,0 H,9,B9,8,A8,3,D7,0 H,9,B10,8,A9,3,D8,0 H,9,B11,8,A10,3,D9,0 H,8,B12,9,A11,10,D10,0 H,2,B13,1,A12,3,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53966327 B2=1.51759209 B3=1.51062316 B4=1.09232856 B5=1.09804181 B6=1.09898036 B7=1.34236089 B8=1.50331224 B9=1.09879972 B10=1.09893716 B11=1.09323694 B12=1.09167365 B13=1.10097663 B14=1.09683908 B15=1.09611293 B16=1.09566221 B17=1.09601953 A1=114.17405954 A2=115.39188297 A3=113.07812274 A4=111.41284052 A5=110.50617035 A6=120.12527592 A7=128.82646062 A8=110.83609051 A9=110.76846034 A10=113.33533922 A11=114.18832137 A12=108.50972181 A13=108.91243638 A14=110.6967586 A15=111.89984508 A16=110.80401038 D1=67.18539012 D2=175.21890291 D3=-63.67494345 D4=54.39976699 D5=-113.00807121 D6=179.5281667 D7=122.09645742 D8=-120.05741957 D9=0.89282471 D10=-58.0447618 D11=122.09679237 D12=-122.46034161 D13=178.74384645 D14=-61.42341624 D15=58.91518936 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12 3-methyl-2-pent ene Cs C1\\0,1\C,-0.0089075671,-0.5139937937,0.1880277942\C,0.07140198 37,0.3560414792,1.4557627704\C,1.3942313389,0.2591845196,2.193209032\C ,2.5867296753,0.8295857197,1.4620643759\H,3.5015956472,0.8157132931,2. 0587296933\H,2.7904069811,0.277299788,0.5351384823\H,2.3956298766,1.87 09272888,1.1673672001\C,1.4466568485,-0.3007733374,3.4120738776\C,2.63 87709714,-0.5054955488,4.3047666696\H,2.4892902475,-0.0129138899,5.275 5290769\H,2.7867539322,-1.573241635,4.5185006489\H,3.5699046137,-0.123 0475249,3.8782802523\H,0.506744278,-0.666135103,3.8301964596\H,-0.1102 562943,1.4042934223,1.1723590303\H,-0.743063346,0.072711165,2.13357257 02\H,-0.9926321401,-0.4182208359,-0.2858678197\H,0.7431299922,-0.22475 58522,-0.5544387746\H,0.1491847467,-1.5710560857,0.4306900123\\Version =ES64L-G16RevC.01\State=1-A\HF=-235.8557938\RMSD=1.898e-09\RMSF=2.016e -06\Dipole=0.0428488,0.0187285,-0.0407457\Quadrupole=0.3564456,-0.6106 59,0.2542134,0.1773585,0.1198601,-0.7557541\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 39 minutes 43.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 23.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:34:01 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-13362/535867/Gau-17835.chk" ------------------------------ C6H12 3-methyl-2-pentene Cs C1 ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0089075671,-0.5139937937,0.1880277942 C,0,0.0714019837,0.3560414792,1.4557627704 C,0,1.3942313389,0.2591845196,2.193209032 C,0,2.5867296753,0.8295857197,1.4620643759 H,0,3.5015956472,0.8157132931,2.0587296933 H,0,2.7904069811,0.277299788,0.5351384823 H,0,2.3956298766,1.8709272888,1.1673672001 C,0,1.4466568485,-0.3007733374,3.4120738776 C,0,2.6387709714,-0.5054955488,4.3047666696 H,0,2.4892902475,-0.0129138899,5.2755290769 H,0,2.7867539322,-1.573241635,4.5185006489 H,0,3.5699046137,-0.1230475249,3.8782802523 H,0,0.506744278,-0.666135103,3.8301964596 H,0,-0.1102562943,1.4042934223,1.1723590303 H,0,-0.743063346,0.072711165,2.1335725702 H,0,-0.9926321401,-0.4182208359,-0.2858678197 H,0,0.7431299922,-0.2247558522,-0.5544387746 H,0,0.1491847467,-1.5710560857,0.4306900123 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.096 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5176 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.101 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0968 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5106 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3424 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0923 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.098 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.099 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5033 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.6968 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.8998 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.804 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.4553 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.0257 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.796 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.1741 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.5097 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.9124 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 109.2489 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.2981 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 106.4093 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.3919 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.1253 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 124.4825 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.0781 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.4128 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 110.5062 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.4195 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.7068 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 106.4084 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 128.8265 calculate D2E/DX2 analytically ! ! A23 A(3,8,13) 116.9851 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 114.1883 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 110.8361 calculate D2E/DX2 analytically ! ! A26 A(8,9,11) 110.7685 calculate D2E/DX2 analytically ! ! A27 A(8,9,12) 113.3353 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.383 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 107.6798 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 107.5226 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 178.7438 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -59.1594 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 56.2835 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -61.4234 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,14) 60.6734 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 176.1162 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 58.9152 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -178.988 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -63.5452 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 67.1854 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -113.0081 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -54.5052 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,8) 125.3014 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) -170.5652 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) 9.2414 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 175.2189 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,6) -63.6749 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,7) 54.3998 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -4.5781 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,6) 116.5281 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,7) -125.3972 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 179.5282 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,13) -0.3273 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -0.6839 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,13) 179.4607 calculate D2E/DX2 analytically ! ! D26 D(3,8,9,10) 122.0965 calculate D2E/DX2 analytically ! ! D27 D(3,8,9,11) -120.0574 calculate D2E/DX2 analytically ! ! D28 D(3,8,9,12) 0.8928 calculate D2E/DX2 analytically ! ! D29 D(13,8,9,10) -58.0448 calculate D2E/DX2 analytically ! ! D30 D(13,8,9,11) 59.8014 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,12) -179.2484 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 -0.008908 -0.513994 0.188028 2 6 0 0.071402 0.356041 1.455763 3 6 0 1.394231 0.259185 2.193209 4 6 0 2.586730 0.829586 1.462064 5 1 0 3.501596 0.815713 2.058730 6 1 0 2.790407 0.277300 0.535138 7 1 0 2.395630 1.870927 1.167367 8 6 0 1.446657 -0.300773 3.412074 9 6 0 2.638771 -0.505496 4.304767 10 1 0 2.489290 -0.012914 5.275529 11 1 0 2.786754 -1.573242 4.518501 12 1 0 3.569905 -0.123048 3.878280 13 1 0 0.506744 -0.666135 3.830196 14 1 0 -0.110256 1.404293 1.172359 15 1 0 -0.743063 0.072711 2.133573 16 1 0 -0.992632 -0.418221 -0.285868 17 1 0 0.743130 -0.224756 -0.554439 18 1 0 0.149185 -1.571056 0.430690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539663 0.000000 3 C 2.566584 1.517592 0.000000 4 C 3.188371 2.559523 1.510623 0.000000 5 H 4.194196 3.512990 2.183757 1.092329 0.000000 6 H 2.929640 2.871713 2.167679 1.098042 1.765505 7 H 3.525444 2.789281 2.157050 1.098980 1.769510 8 C 3.543812 2.479896 1.342361 2.525869 2.702010 9 C 4.894672 3.930706 2.567546 3.141036 2.744948 10 H 5.689881 4.535739 3.282360 3.906637 3.472634 11 H 5.262198 4.525001 3.271679 3.892993 3.502653 12 H 5.155453 4.282247 2.778331 2.777092 2.048585 13 H 3.681635 2.621508 2.079321 3.488778 3.781944 14 H 2.158473 1.100977 2.148695 2.772716 3.765309 15 H 2.160637 1.096839 2.146243 3.480130 4.309847 16 H 1.096113 2.182871 3.507395 4.174221 5.217070 17 H 1.095662 2.197602 2.864908 2.928614 3.939589 18 H 1.096020 2.184154 2.829557 3.573295 4.425589 6 7 8 9 10 6 H 0.000000 7 H 1.759321 0.000000 8 C 3.227474 3.264283 0.000000 9 C 3.853032 3.943321 1.503312 0.000000 10 H 4.758802 4.520467 2.154626 1.098800 0.000000 11 H 4.392231 4.821346 2.153884 1.098937 1.759602 12 H 3.456080 3.564254 2.181081 1.093237 1.769791 13 H 4.118567 4.134638 1.091674 2.190105 2.538931 14 H 3.176478 2.548968 3.216761 4.584367 5.059854 15 H 3.883589 3.744133 2.562993 4.060198 4.508584 16 H 3.933089 4.339633 4.431557 5.853941 6.573978 17 H 2.372885 3.176045 4.029138 5.223423 6.089538 18 H 3.225428 4.175699 3.490802 4.726725 5.601461 11 12 13 14 15 11 H 0.000000 12 H 1.768126 0.000000 13 H 2.548539 3.111303 0.000000 14 H 5.334327 4.816468 3.425122 0.000000 15 H 4.566908 4.656610 2.233035 1.759968 0.000000 16 H 6.220915 6.184173 4.387662 2.495310 2.481328 17 H 5.632897 5.258326 4.413130 2.522677 3.085881 18 H 4.864871 5.067932 3.536011 3.077351 2.529404 16 17 18 16 H 0.000000 17 H 1.767040 0.000000 18 H 1.773762 1.770812 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 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 2.352790 -0.349177 0.547055 2 6 0 1.308041 -0.469442 -0.577488 3 6 0 -0.051668 0.106074 -0.226691 4 6 0 -0.094259 1.605692 -0.049727 5 1 0 -1.103262 1.988384 0.119510 6 1 0 0.525646 1.927120 0.797680 7 1 0 0.309711 2.109882 -0.938748 8 6 0 -1.113633 -0.704842 -0.097938 9 6 0 -2.532837 -0.351300 0.249646 10 1 0 -3.222521 -0.682633 -0.538970 11 1 0 -2.847126 -0.861589 1.170782 12 1 0 -2.688230 0.720650 0.397775 13 1 0 -0.945518 -1.770994 -0.261670 14 1 0 1.697729 0.039682 -1.472521 15 1 0 1.195630 -1.526766 -0.846722 16 1 0 3.303803 -0.800977 0.242235 17 1 0 2.554022 0.695791 0.807870 18 1 0 2.009516 -0.860573 1.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1442458 2.0081808 1.6997274 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2380407887 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/535867/Gau-17835.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) = -235.855793821 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 114 NOA= 24 NOB= 24 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=32737679. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.79D-15 1.75D-09 XBig12= 6.24D+01 5.57D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.79D-15 1.75D-09 XBig12= 6.71D+00 8.25D-01. 54 vectors produced by pass 2 Test12= 3.79D-15 1.75D-09 XBig12= 3.81D-02 5.49D-02. 54 vectors produced by pass 3 Test12= 3.79D-15 1.75D-09 XBig12= 5.76D-05 1.98D-03. 54 vectors produced by pass 4 Test12= 3.79D-15 1.75D-09 XBig12= 3.90D-08 3.01D-05. 18 vectors produced by pass 5 Test12= 3.79D-15 1.75D-09 XBig12= 1.54D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 3.79D-15 1.75D-09 XBig12= 9.82D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 291 with 57 vectors. Isotropic polarizability for W= 0.000000 65.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18133 -10.17888 -10.17520 -10.17464 -10.17263 Alpha occ. eigenvalues -- -10.17181 -0.80818 -0.74443 -0.70772 -0.65622 Alpha occ. eigenvalues -- -0.59976 -0.50746 -0.46282 -0.44438 -0.41632 Alpha occ. eigenvalues -- -0.39954 -0.39846 -0.38927 -0.37386 -0.35791 Alpha occ. eigenvalues -- -0.34848 -0.33081 -0.31414 -0.22558 Alpha virt. eigenvalues -- 0.03637 0.09341 0.12162 0.12491 0.14144 Alpha virt. eigenvalues -- 0.15134 0.16856 0.17325 0.17657 0.18626 Alpha virt. eigenvalues -- 0.20604 0.21504 0.23426 0.24411 0.24738 Alpha virt. eigenvalues -- 0.26886 0.33880 0.46184 0.49853 0.51435 Alpha virt. eigenvalues -- 0.52606 0.53307 0.55411 0.58395 0.61540 Alpha virt. eigenvalues -- 0.62512 0.64050 0.65876 0.67978 0.71788 Alpha virt. eigenvalues -- 0.74190 0.77900 0.78686 0.80894 0.84662 Alpha virt. eigenvalues -- 0.84899 0.87737 0.89019 0.89914 0.90824 Alpha virt. eigenvalues -- 0.91773 0.92626 0.94056 0.96091 0.97456 Alpha virt. eigenvalues -- 0.99367 1.00948 1.04378 1.15770 1.20869 Alpha virt. eigenvalues -- 1.23833 1.33646 1.38952 1.43569 1.48870 Alpha virt. eigenvalues -- 1.56608 1.60667 1.70680 1.74571 1.77997 Alpha virt. eigenvalues -- 1.84901 1.86000 1.92409 1.97188 1.97989 Alpha virt. eigenvalues -- 2.00308 2.02012 2.07440 2.11831 2.14410 Alpha virt. eigenvalues -- 2.26170 2.28823 2.29976 2.30568 2.33090 Alpha virt. eigenvalues -- 2.35821 2.42998 2.47290 2.51649 2.53254 Alpha virt. eigenvalues -- 2.62268 2.70418 2.89304 3.03677 4.09890 Alpha virt. eigenvalues -- 4.17434 4.26068 4.32441 4.44184 4.56097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100428 0.355061 -0.046735 -0.001207 0.000060 0.002953 2 C 0.355061 5.071291 0.383213 -0.084585 0.004941 -0.002220 3 C -0.046735 0.383213 4.589744 0.375147 -0.024177 -0.031561 4 C -0.001207 -0.084585 0.375147 5.201529 0.360442 0.365036 5 H 0.000060 0.004941 -0.024177 0.360442 0.559946 -0.028947 6 H 0.002953 -0.002220 -0.031561 0.365036 -0.028947 0.575738 7 H -0.000883 -0.003115 -0.031164 0.361434 -0.028164 -0.037606 8 C -0.004367 -0.024198 0.720889 -0.051438 -0.006491 -0.000636 9 C -0.000142 0.006992 -0.023066 -0.021577 0.002831 0.000526 10 H -0.000005 -0.000172 -0.000960 0.000442 -0.000130 -0.000031 11 H 0.000023 -0.000125 -0.000959 0.000435 -0.000245 0.000070 12 H -0.000002 0.000016 -0.005919 0.002791 0.007933 -0.000234 13 H 0.000434 -0.018695 -0.032863 0.008099 -0.000031 -0.000184 14 H -0.046991 0.361406 -0.034885 -0.004469 -0.000035 -0.000620 15 H -0.036160 0.364379 -0.035365 0.005946 -0.000180 -0.000031 16 H 0.366888 -0.026413 0.004124 -0.000024 0.000001 -0.000121 17 H 0.377937 -0.033634 -0.005646 0.002670 -0.000088 0.002166 18 H 0.373777 -0.035948 0.000103 -0.000301 -0.000018 -0.000033 7 8 9 10 11 12 1 C -0.000883 -0.004367 -0.000142 -0.000005 0.000023 -0.000002 2 C -0.003115 -0.024198 0.006992 -0.000172 -0.000125 0.000016 3 C -0.031164 0.720889 -0.023066 -0.000960 -0.000959 -0.005919 4 C 0.361434 -0.051438 -0.021577 0.000442 0.000435 0.002791 5 H -0.028164 -0.006491 0.002831 -0.000130 -0.000245 0.007933 6 H -0.037606 -0.000636 0.000526 -0.000031 0.000070 -0.000234 7 H 0.582989 0.000688 0.000445 0.000046 -0.000026 -0.000175 8 C 0.000688 4.920424 0.354495 -0.030540 -0.030531 -0.032646 9 C 0.000445 0.354495 5.126946 0.368130 0.368212 0.368613 10 H 0.000046 -0.030540 0.368130 0.577238 -0.036750 -0.028808 11 H -0.000026 -0.030531 0.368212 -0.036750 0.576749 -0.028888 12 H -0.000175 -0.032646 0.368613 -0.028808 -0.028888 0.561723 13 H -0.000185 0.352037 -0.065318 -0.000856 -0.000901 0.004860 14 H 0.006115 0.000796 -0.000224 0.000019 -0.000004 0.000003 15 H -0.000014 -0.007934 0.000082 -0.000007 -0.000012 0.000014 16 H -0.000005 0.000042 0.000003 0.000000 -0.000000 0.000000 17 H 0.000284 0.000040 0.000007 0.000000 -0.000000 -0.000001 18 H 0.000097 0.002267 -0.000068 0.000001 -0.000006 0.000001 13 14 15 16 17 18 1 C 0.000434 -0.046991 -0.036160 0.366888 0.377937 0.373777 2 C -0.018695 0.361406 0.364379 -0.026413 -0.033634 -0.035948 3 C -0.032863 -0.034885 -0.035365 0.004124 -0.005646 0.000103 4 C 0.008099 -0.004469 0.005946 -0.000024 0.002670 -0.000301 5 H -0.000031 -0.000035 -0.000180 0.000001 -0.000088 -0.000018 6 H -0.000184 -0.000620 -0.000031 -0.000121 0.002166 -0.000033 7 H -0.000185 0.006115 -0.000014 -0.000005 0.000284 0.000097 8 C 0.352037 0.000796 -0.007934 0.000042 0.000040 0.002267 9 C -0.065318 -0.000224 0.000082 0.000003 0.000007 -0.000068 10 H -0.000856 0.000019 -0.000007 0.000000 0.000000 0.000001 11 H -0.000901 -0.000004 -0.000012 -0.000000 -0.000000 -0.000006 12 H 0.004860 0.000003 0.000014 0.000000 -0.000001 0.000001 13 H 0.631703 0.000327 0.009879 -0.000038 0.000007 0.000149 14 H 0.000327 0.622003 -0.035635 -0.002218 -0.004323 0.005723 15 H 0.009879 -0.035635 0.600503 -0.003479 0.004991 -0.004023 16 H -0.000038 -0.002218 -0.003479 0.579813 -0.031063 -0.029800 17 H 0.000007 -0.004323 0.004991 -0.031063 0.574627 -0.032327 18 H 0.000149 0.005723 -0.004023 -0.029800 -0.032327 0.572738 Mulliken charges: 1 1 C -0.441068 2 C -0.318193 3 C 0.200081 4 C -0.520369 5 H 0.152351 6 H 0.155735 7 H 0.149239 8 C -0.162898 9 C -0.486885 10 H 0.152382 11 H 0.152958 12 H 0.150720 13 H 0.111578 14 H 0.133012 15 H 0.137047 16 H 0.142289 17 H 0.144353 18 H 0.147668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006758 2 C -0.048134 3 C 0.200081 4 C -0.063044 8 C -0.051321 9 C -0.030825 APT charges: 1 1 C 0.080474 2 C 0.133825 3 C 0.057050 4 C 0.045565 5 H -0.011603 6 H -0.020683 7 H -0.028007 8 C -0.009231 9 C 0.078745 10 H -0.038602 11 H -0.037793 12 H -0.014711 13 H -0.024894 14 H -0.069246 15 H -0.049803 16 H -0.045581 17 H -0.022656 18 H -0.022852 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010614 2 C 0.014777 3 C 0.057050 4 C -0.014728 8 C -0.034124 9 C -0.012361 Electronic spatial extent (au): = 800.6903 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0262 Y= 0.1522 Z= 0.0315 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7351 YY= -38.6721 ZZ= -40.6124 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6047 YY= 0.6678 ZZ= -1.2725 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4020 YYY= -1.0674 ZZZ= 0.6618 XYY= -0.5422 XXY= -0.5276 XXZ= -0.6023 XZZ= 0.4123 YZZ= 0.5272 YYZ= -0.1708 XYZ= 0.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.7658 YYYY= -248.2224 ZZZZ= -106.8855 XXXY= -0.1799 XXXZ= -2.1989 YYYX= 0.1490 YYYZ= 1.0297 ZZZX= -2.0494 ZZZY= -2.2580 XXYY= -162.5756 XXZZ= -142.9947 YYZZ= -57.7750 XXYZ= 1.2411 YYXZ= -0.5340 ZZXY= 2.1704 N-N= 2.362380407887D+02 E-N=-1.016991164859D+03 KE= 2.334288216214D+02 Exact polarizability: 82.373 7.164 64.336 -3.128 0.011 49.017 Approx polarizability: 105.153 15.792 91.870 -5.770 -0.660 68.485 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 --- -4.4754 -0.0009 -0.0008 -0.0004 0.3091 7.8562 Low frequencies --- 57.3422 116.6201 137.9101 Diagonal vibrational polarizability: 1.5806504 1.1012710 3.5600535 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 -- 57.3348 116.6178 137.9094 Red. masses -- 1.9512 1.0882 1.1683 Frc consts -- 0.0038 0.0087 0.0131 IR Inten -- 0.0124 0.8099 0.1146 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.15 -0.09 0.04 0.02 -0.02 -0.05 0.01 0.03 2 6 -0.03 -0.09 0.04 -0.00 -0.01 0.03 0.01 -0.00 -0.02 3 6 -0.01 -0.05 0.05 -0.00 -0.01 0.04 0.00 -0.00 -0.05 4 6 0.05 -0.06 0.11 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 5 1 0.02 -0.00 -0.14 0.04 -0.04 0.34 -0.04 0.03 -0.38 6 1 -0.16 -0.14 0.29 0.30 0.06 -0.26 -0.26 -0.03 0.17 7 1 0.31 -0.04 0.24 -0.35 -0.03 -0.19 0.32 -0.01 0.10 8 6 -0.05 -0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.00 -0.02 9 6 -0.05 0.05 -0.07 -0.02 0.01 -0.04 0.03 -0.00 0.07 10 1 -0.03 0.07 -0.10 0.05 0.36 -0.26 0.00 0.39 -0.07 11 1 -0.11 0.06 -0.08 -0.19 -0.31 -0.28 -0.03 -0.35 -0.14 12 1 -0.01 0.05 -0.08 0.06 -0.03 0.33 0.14 -0.05 0.52 13 1 -0.09 -0.01 -0.05 -0.01 -0.00 0.02 -0.01 0.00 -0.06 14 1 -0.13 -0.25 -0.09 -0.03 -0.04 -0.00 0.04 -0.01 -0.00 15 1 -0.03 -0.15 0.25 -0.01 -0.02 0.06 0.02 -0.01 -0.01 16 1 0.05 0.07 -0.09 0.02 -0.01 -0.03 -0.03 0.02 0.09 17 1 0.13 0.21 -0.36 0.07 0.03 -0.07 -0.07 0.02 0.03 18 1 0.17 0.37 0.06 0.06 0.06 0.02 -0.09 0.02 0.02 4 5 6 A A A Frequencies -- 191.3629 234.7572 311.7108 Red. masses -- 1.5263 1.3878 2.2661 Frc consts -- 0.0329 0.0451 0.1297 IR Inten -- 0.6909 0.1206 0.3044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.05 -0.03 0.08 0.03 0.01 -0.00 0.01 2 6 0.00 -0.02 -0.03 0.02 -0.02 -0.01 0.07 0.07 -0.06 3 6 0.00 -0.01 -0.08 -0.00 -0.07 -0.03 0.01 -0.09 -0.01 4 6 0.05 -0.02 0.04 0.03 -0.07 0.01 -0.17 -0.11 0.03 5 1 0.09 -0.03 0.32 0.06 -0.06 0.16 -0.20 -0.22 0.02 6 1 0.26 -0.10 -0.08 0.15 -0.09 -0.07 -0.23 -0.07 0.06 7 1 -0.17 0.05 -0.02 -0.08 -0.06 -0.03 -0.20 -0.02 0.06 8 6 -0.01 0.00 -0.11 -0.04 -0.03 -0.06 0.03 -0.09 0.07 9 6 0.04 -0.01 0.07 0.01 0.08 0.03 0.07 0.18 -0.02 10 1 -0.08 -0.05 0.20 -0.08 0.11 0.10 0.06 0.29 -0.06 11 1 0.19 0.02 0.14 0.05 0.13 0.08 -0.12 0.31 -0.02 12 1 0.04 -0.01 0.06 0.10 0.09 0.02 0.27 0.21 -0.10 13 1 -0.03 0.01 -0.20 -0.10 -0.03 -0.09 -0.06 -0.12 0.13 14 1 0.07 -0.09 -0.04 0.01 0.01 0.00 0.05 0.24 0.03 15 1 0.01 -0.04 0.05 0.10 -0.03 -0.01 0.16 0.10 -0.22 16 1 -0.16 -0.25 0.30 0.16 0.55 -0.08 -0.06 -0.23 0.14 17 1 0.13 0.09 -0.24 -0.45 0.09 0.32 0.20 -0.01 -0.10 18 1 -0.32 0.41 0.16 0.17 -0.30 -0.11 -0.17 0.17 0.04 7 8 9 A A A Frequencies -- 319.8647 401.3199 494.1999 Red. masses -- 2.5971 2.0948 2.8408 Frc consts -- 0.1566 0.1988 0.4088 IR Inten -- 0.5296 0.4598 2.3016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 -0.03 0.07 0.02 0.02 -0.11 0.01 -0.06 2 6 -0.04 0.02 -0.13 0.03 0.16 0.01 -0.15 0.03 0.04 3 6 0.00 -0.01 -0.02 -0.06 -0.07 0.07 -0.01 -0.01 0.25 4 6 0.16 -0.01 0.04 0.13 -0.07 -0.06 0.02 0.03 -0.01 5 1 0.21 0.10 0.09 0.20 0.16 -0.14 0.04 0.17 -0.18 6 1 0.21 -0.16 0.06 0.19 -0.08 -0.10 0.04 0.30 -0.13 7 1 0.22 -0.00 0.08 0.26 -0.28 -0.12 0.06 -0.31 -0.19 8 6 0.06 -0.04 0.22 -0.11 -0.05 -0.03 0.06 -0.11 -0.10 9 6 -0.00 -0.04 -0.07 -0.12 -0.02 0.03 0.18 0.01 -0.04 10 1 0.22 -0.05 -0.26 -0.17 -0.01 0.07 0.04 0.11 0.04 11 1 -0.27 -0.00 -0.15 -0.07 -0.01 0.05 0.17 0.13 0.02 12 1 -0.03 -0.02 -0.17 -0.07 -0.01 0.04 0.41 0.05 -0.08 13 1 0.11 -0.05 0.33 -0.13 -0.04 -0.09 0.09 -0.06 -0.34 14 1 -0.05 0.10 -0.09 -0.04 0.47 0.16 -0.26 0.07 0.01 15 1 0.01 0.03 -0.18 0.22 0.21 -0.29 -0.19 0.04 0.01 16 1 -0.11 0.11 0.15 -0.03 -0.16 -0.01 -0.13 -0.00 -0.08 17 1 -0.28 0.08 -0.01 0.27 -0.02 0.01 -0.10 0.01 -0.08 18 1 -0.32 0.07 -0.07 0.01 0.08 0.03 -0.09 0.02 -0.04 10 11 12 A A A Frequencies -- 556.3337 756.4720 796.6862 Red. masses -- 2.3223 2.6045 1.1670 Frc consts -- 0.4235 0.8781 0.4364 IR Inten -- 3.9125 1.6640 1.5725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.07 -0.02 0.02 0.01 0.04 -0.01 2 6 0.10 -0.07 -0.12 0.12 -0.08 -0.11 0.02 0.09 -0.03 3 6 0.15 -0.04 0.18 -0.06 -0.01 0.03 0.00 0.01 0.01 4 6 -0.02 -0.04 0.00 -0.01 0.24 0.04 -0.00 -0.05 0.00 5 1 -0.14 -0.27 -0.17 0.03 0.38 0.01 0.01 -0.00 -0.03 6 1 -0.16 0.37 -0.05 0.03 0.26 -0.00 0.02 -0.03 -0.02 7 1 -0.13 -0.16 -0.12 0.02 0.12 -0.01 0.03 -0.12 -0.02 8 6 -0.01 0.14 -0.01 -0.04 -0.18 0.00 0.00 -0.00 0.01 9 6 -0.09 0.00 0.01 -0.09 -0.03 0.02 -0.01 0.00 0.01 10 1 0.01 -0.15 -0.01 -0.20 0.18 0.03 0.02 -0.01 -0.02 11 1 0.01 -0.11 -0.01 -0.28 0.20 0.08 -0.06 0.02 0.00 12 1 -0.35 -0.04 0.05 0.30 0.04 -0.09 -0.03 0.00 -0.02 13 1 -0.15 0.15 -0.26 -0.01 -0.15 -0.19 -0.04 0.02 -0.15 14 1 0.01 0.06 -0.08 0.10 -0.16 -0.16 -0.10 -0.35 -0.33 15 1 0.10 -0.05 -0.20 0.09 -0.10 -0.02 -0.04 -0.04 0.51 16 1 0.08 0.06 0.27 0.20 0.05 0.33 -0.06 -0.16 0.04 17 1 -0.21 0.05 -0.08 -0.11 0.02 0.03 0.22 -0.11 0.39 18 1 -0.24 0.09 -0.05 -0.14 0.03 -0.03 -0.29 -0.20 -0.25 13 14 15 A A A Frequencies -- 861.2706 935.3784 998.7493 Red. masses -- 1.1902 1.9417 1.6517 Frc consts -- 0.5202 1.0009 0.9707 IR Inten -- 11.1038 1.0475 7.2459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 0.14 -0.02 0.07 0.06 -0.03 0.04 2 6 0.03 0.00 -0.00 -0.04 -0.03 -0.10 -0.06 0.03 -0.04 3 6 0.02 -0.01 0.06 -0.12 0.03 0.03 0.02 0.12 0.01 4 6 0.00 0.01 -0.01 -0.07 -0.05 0.00 0.02 -0.11 -0.02 5 1 0.01 0.00 0.05 0.08 0.36 0.03 -0.02 -0.23 -0.01 6 1 -0.00 -0.06 0.03 0.13 -0.25 -0.07 -0.02 -0.10 0.00 7 1 0.00 0.09 0.04 0.14 -0.26 -0.02 -0.02 -0.07 -0.01 8 6 -0.02 0.00 -0.09 -0.06 0.07 0.02 0.07 0.02 -0.02 9 6 -0.02 0.00 -0.04 0.12 0.01 -0.03 -0.10 -0.06 0.02 10 1 -0.26 0.07 0.14 0.22 -0.15 -0.05 -0.28 0.25 0.05 11 1 0.26 -0.06 0.02 0.23 -0.15 -0.08 -0.26 0.24 0.12 12 1 0.03 -0.01 0.12 -0.09 -0.03 0.02 0.33 0.02 -0.07 13 1 0.18 -0.11 0.81 -0.11 0.06 0.04 0.41 0.08 -0.06 14 1 -0.13 -0.01 -0.08 -0.16 -0.00 -0.14 -0.01 -0.05 -0.06 15 1 0.02 -0.00 0.03 -0.18 -0.00 -0.15 -0.37 0.07 -0.05 16 1 0.03 -0.03 0.12 0.31 0.09 0.44 0.18 0.11 0.20 17 1 -0.04 -0.02 0.07 -0.12 0.04 0.05 -0.15 0.04 -0.09 18 1 -0.17 -0.02 -0.11 -0.08 0.09 0.05 0.04 0.10 0.11 16 17 18 A A A Frequencies -- 1020.2142 1058.8270 1074.5347 Red. masses -- 1.7559 1.4177 1.5227 Frc consts -- 1.0768 0.9365 1.0359 IR Inten -- 3.4553 0.4878 0.6275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.09 -0.01 0.02 0.08 0.00 -0.00 -0.00 2 6 0.16 0.03 0.06 -0.03 0.00 -0.09 0.00 -0.00 0.01 3 6 -0.02 0.06 0.02 -0.01 0.01 -0.06 -0.01 0.01 -0.04 4 6 -0.10 -0.05 0.03 0.02 -0.01 0.12 0.00 -0.00 0.01 5 1 0.09 0.48 -0.00 -0.04 0.01 -0.26 -0.00 -0.01 -0.02 6 1 0.19 -0.22 -0.12 0.03 0.52 -0.09 0.01 0.04 -0.01 7 1 0.19 -0.41 -0.05 -0.07 -0.47 -0.19 -0.01 -0.04 -0.02 8 6 0.03 0.02 -0.01 -0.00 -0.00 -0.02 0.03 -0.01 0.15 9 6 -0.03 0.00 0.01 -0.00 0.00 -0.01 -0.03 0.01 -0.15 10 1 -0.03 0.01 0.01 -0.03 -0.00 0.01 -0.53 0.02 0.30 11 1 -0.03 0.01 0.01 0.04 -0.02 -0.01 0.61 -0.05 0.05 12 1 -0.02 0.01 0.00 -0.01 -0.00 0.01 0.07 -0.03 0.30 13 1 0.09 0.02 0.03 0.05 -0.05 0.32 -0.06 0.04 -0.32 14 1 0.43 -0.15 0.08 0.19 -0.12 -0.07 -0.01 0.01 0.01 15 1 -0.02 0.03 0.14 -0.05 -0.02 -0.02 0.01 -0.00 -0.00 16 1 -0.04 0.08 -0.11 -0.11 -0.01 -0.22 0.01 -0.00 0.01 17 1 -0.20 0.02 -0.28 0.18 -0.00 0.02 -0.01 0.00 -0.00 18 1 0.02 0.06 0.01 0.26 -0.03 0.15 -0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 1099.4925 1109.5680 1154.0209 Red. masses -- 1.8686 1.7768 1.8290 Frc consts -- 1.3309 1.2888 1.4351 IR Inten -- 0.7086 8.0830 6.0983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 0.05 -0.05 -0.11 0.03 0.07 -0.02 2 6 0.06 -0.09 0.02 0.01 0.04 0.14 -0.07 -0.12 0.05 3 6 -0.07 0.03 -0.00 -0.05 0.01 -0.12 0.05 0.01 -0.06 4 6 -0.00 -0.03 0.02 0.07 -0.01 0.08 -0.08 0.01 0.04 5 1 -0.02 -0.03 -0.04 -0.06 -0.22 -0.20 0.03 0.33 -0.04 6 1 -0.03 0.06 -0.00 -0.05 0.44 -0.02 0.15 -0.05 -0.10 7 1 -0.05 -0.07 -0.03 -0.15 -0.19 -0.13 0.11 -0.27 -0.03 8 6 -0.11 0.15 0.04 -0.03 -0.02 0.00 0.15 -0.01 -0.03 9 6 0.07 -0.12 -0.02 0.02 0.01 0.01 -0.08 0.05 0.03 10 1 -0.06 0.19 -0.03 0.10 -0.04 -0.04 -0.04 0.00 0.01 11 1 -0.08 0.18 0.09 -0.03 -0.02 -0.02 -0.10 0.01 0.00 12 1 0.59 -0.03 -0.14 -0.04 0.00 -0.03 -0.23 0.03 0.04 13 1 0.18 0.20 0.01 -0.07 -0.04 0.05 0.30 0.02 -0.08 14 1 -0.04 0.12 0.10 -0.13 0.08 0.10 -0.37 0.26 0.13 15 1 0.45 -0.11 -0.08 -0.06 0.08 0.05 0.23 -0.07 -0.25 16 1 -0.11 -0.12 -0.06 0.24 0.04 0.38 -0.04 -0.14 0.07 17 1 0.15 -0.04 0.16 -0.34 0.01 -0.07 0.14 -0.03 0.27 18 1 -0.10 -0.11 -0.15 -0.36 0.09 -0.18 -0.18 -0.10 -0.19 22 23 24 A A A Frequencies -- 1244.7684 1302.2153 1374.1238 Red. masses -- 2.3237 1.1697 1.5349 Frc consts -- 2.1213 1.1687 1.7076 IR Inten -- 4.5887 0.1272 6.7151 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.03 0.09 -0.04 0.05 -0.03 -0.04 2 6 -0.05 0.07 0.03 -0.02 -0.05 0.02 -0.17 0.05 -0.04 3 6 0.20 -0.18 -0.09 0.02 0.02 0.02 0.04 -0.07 0.01 4 6 -0.07 0.05 0.03 0.00 -0.00 -0.01 -0.01 0.02 -0.00 5 1 0.06 0.41 0.01 -0.00 -0.03 0.02 0.01 0.07 0.04 6 1 0.10 0.03 -0.09 -0.01 -0.03 0.01 0.00 0.00 -0.01 7 1 0.09 -0.04 0.04 0.01 -0.00 0.00 0.03 0.01 0.02 8 6 -0.03 0.10 0.02 -0.01 -0.02 0.00 -0.00 0.03 0.00 9 6 -0.01 -0.10 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 10 1 -0.09 0.13 -0.03 -0.02 0.01 0.00 0.01 -0.00 -0.02 11 1 -0.07 0.12 0.09 -0.00 0.01 0.01 0.04 -0.01 0.01 12 1 0.38 -0.03 -0.09 0.05 -0.01 -0.01 0.04 0.01 0.00 13 1 -0.44 0.02 0.09 -0.27 -0.07 0.05 0.20 0.06 0.00 14 1 -0.31 0.05 -0.09 0.54 -0.04 0.26 0.63 -0.07 0.25 15 1 -0.36 0.10 0.05 -0.52 0.08 -0.28 0.51 -0.10 0.27 16 1 0.02 0.04 -0.01 -0.05 -0.13 0.05 0.13 0.02 0.15 17 1 -0.10 0.02 -0.08 0.12 -0.00 0.25 -0.14 -0.01 0.07 18 1 -0.01 0.05 0.05 -0.16 -0.10 -0.21 -0.10 0.13 -0.00 25 26 27 A A A Frequencies -- 1400.7489 1434.2930 1444.2722 Red. masses -- 1.2331 1.2224 1.3900 Frc consts -- 1.4255 1.4816 1.7083 IR Inten -- 2.1354 0.7952 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.09 -0.00 -0.10 0.02 -0.00 0.02 2 6 0.03 0.01 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.01 3 6 -0.02 -0.10 -0.01 0.00 -0.01 -0.00 -0.00 0.09 0.01 4 6 0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.08 -0.01 5 1 0.10 0.25 0.02 0.00 0.03 -0.05 0.10 0.19 0.01 6 1 -0.10 0.24 -0.02 0.02 0.02 -0.02 -0.06 0.22 -0.07 7 1 -0.08 0.23 0.10 -0.03 0.05 0.02 -0.03 0.20 0.13 8 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.05 -0.03 -0.01 9 6 -0.03 0.05 0.01 -0.04 0.01 0.01 -0.11 0.01 0.03 10 1 0.17 -0.15 -0.07 0.12 -0.04 -0.10 0.31 -0.08 -0.28 11 1 0.18 -0.16 -0.04 0.15 -0.06 0.03 0.40 -0.13 0.10 12 1 0.11 0.06 -0.02 0.14 0.03 -0.03 0.40 0.09 -0.09 13 1 0.67 0.15 -0.13 0.01 0.00 -0.01 -0.39 -0.11 0.07 14 1 0.04 -0.07 -0.02 -0.02 -0.00 -0.00 -0.04 0.07 0.02 15 1 -0.32 0.07 -0.11 -0.04 0.02 -0.01 0.18 -0.05 0.07 16 1 -0.06 -0.05 -0.09 0.18 0.12 0.51 -0.04 -0.04 -0.11 17 1 -0.03 0.03 -0.02 0.36 -0.19 0.36 -0.09 0.04 -0.09 18 1 -0.07 -0.04 -0.06 0.49 0.13 0.22 -0.10 -0.03 -0.04 28 29 30 A A A Frequencies -- 1451.1008 1506.4675 1513.4263 Red. masses -- 1.2309 1.0589 1.0465 Frc consts -- 1.5271 1.4158 1.4122 IR Inten -- 3.4031 0.4031 2.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.00 2 6 -0.01 -0.01 -0.01 -0.01 0.02 0.05 -0.00 0.01 0.02 3 6 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.11 -0.01 -0.02 0.00 -0.03 -0.01 -0.00 0.01 5 1 0.16 0.34 0.03 0.02 -0.12 0.42 -0.05 -0.07 -0.06 6 1 -0.04 0.46 -0.18 -0.13 0.23 -0.01 0.14 0.02 -0.11 7 1 0.03 0.40 0.28 0.35 -0.15 0.06 0.09 0.06 0.08 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 9 6 0.07 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.05 10 1 -0.26 0.04 0.23 -0.01 0.18 -0.06 0.23 -0.37 -0.07 11 1 -0.33 0.07 -0.09 0.11 -0.02 0.04 -0.15 0.42 0.16 12 1 -0.24 -0.06 0.05 -0.08 -0.00 -0.14 0.12 -0.07 0.64 13 1 -0.12 -0.02 0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.03 14 1 0.01 0.04 0.03 -0.02 -0.40 -0.22 -0.00 -0.15 -0.08 15 1 0.05 -0.02 0.05 0.18 0.11 -0.40 0.06 0.04 -0.16 16 1 0.02 -0.01 0.07 -0.05 -0.08 -0.06 -0.00 0.03 -0.06 17 1 0.02 -0.02 0.06 -0.13 -0.02 0.17 -0.01 -0.02 0.06 18 1 0.08 0.03 0.04 0.03 0.15 0.09 -0.05 0.08 0.03 31 32 33 A A A Frequencies -- 1518.6670 1519.3858 1527.6960 Red. masses -- 1.0457 1.0564 1.0681 Frc consts -- 1.4210 1.4368 1.4688 IR Inten -- 9.5559 4.5412 2.4132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 2 6 0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.00 -0.02 -0.01 3 6 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.02 0.02 -0.01 4 6 0.02 0.00 -0.04 -0.03 0.01 -0.01 -0.03 0.01 -0.01 5 1 0.13 0.12 0.44 -0.06 -0.20 0.21 -0.08 -0.24 0.21 6 1 -0.43 0.08 0.28 0.10 0.20 -0.16 0.10 0.13 -0.14 7 1 -0.02 -0.26 -0.18 0.37 -0.03 0.14 0.38 -0.10 0.11 8 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 9 6 -0.01 0.01 -0.02 0.00 -0.03 -0.00 -0.00 0.04 0.01 10 1 0.01 -0.24 0.08 0.13 0.28 -0.23 -0.08 -0.34 0.22 11 1 -0.15 0.04 -0.04 0.22 0.25 0.21 -0.17 -0.30 -0.23 12 1 0.13 -0.00 0.20 -0.24 -0.06 0.07 0.31 0.08 -0.07 13 1 -0.03 -0.00 0.03 0.10 0.01 -0.01 0.02 -0.00 0.00 14 1 -0.03 0.16 0.06 0.00 0.30 0.15 -0.02 0.14 0.07 15 1 -0.04 -0.04 0.18 -0.17 -0.07 0.31 -0.06 -0.04 0.11 16 1 -0.07 -0.24 0.16 0.02 -0.01 0.09 0.09 0.27 -0.11 17 1 -0.14 0.05 -0.05 0.06 0.03 -0.13 0.21 -0.05 0.00 18 1 0.21 -0.15 -0.01 0.05 -0.15 -0.07 -0.18 0.10 -0.00 34 35 36 A A A Frequencies -- 1533.5910 1538.9187 1753.1190 Red. masses -- 1.0525 1.0658 6.2125 Frc consts -- 1.4584 1.4871 11.2496 IR Inten -- 8.7383 2.5819 1.3184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.03 -0.01 -0.03 0.01 0.00 -0.00 2 6 0.00 -0.02 -0.00 0.04 -0.02 -0.03 0.05 0.02 -0.01 3 6 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.39 -0.29 0.05 4 6 0.03 -0.01 -0.02 0.00 0.01 0.00 0.03 0.04 -0.00 5 1 0.12 0.19 0.18 -0.02 -0.03 -0.05 -0.07 -0.22 -0.02 6 1 -0.31 0.03 0.21 0.04 -0.04 -0.01 0.07 0.17 -0.09 7 1 -0.16 -0.08 -0.13 -0.01 -0.00 -0.01 0.09 0.17 0.11 8 6 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.41 0.23 -0.06 9 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 10 1 0.04 0.13 -0.09 0.01 0.01 -0.01 -0.16 -0.05 0.12 11 1 0.05 0.16 0.11 0.02 -0.00 0.00 -0.19 -0.03 -0.05 12 1 -0.14 -0.04 0.07 -0.01 0.00 -0.01 0.21 0.03 -0.04 13 1 -0.01 -0.00 0.01 0.02 -0.00 -0.00 -0.40 0.12 0.10 14 1 0.01 0.05 0.04 -0.05 0.24 0.08 0.15 -0.06 0.01 15 1 -0.05 -0.02 0.02 -0.15 -0.06 0.21 -0.18 0.03 0.02 16 1 0.16 0.48 -0.23 -0.16 -0.20 -0.28 0.00 -0.00 -0.01 17 1 0.35 -0.11 0.09 -0.37 -0.07 0.51 -0.01 0.01 -0.00 18 1 -0.34 0.25 0.03 0.00 0.49 0.26 -0.03 0.00 -0.02 37 38 39 A A A Frequencies -- 3013.0691 3029.8641 3034.3956 Red. masses -- 1.0670 1.0407 1.0428 Frc consts -- 5.7071 5.6290 5.6572 IR Inten -- 35.9392 54.0739 18.4269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.02 0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.03 0.05 -0.01 5 1 -0.03 0.01 0.01 0.11 -0.04 -0.02 0.26 -0.08 -0.04 6 1 0.03 0.01 0.04 -0.10 -0.05 -0.14 -0.31 -0.15 -0.44 7 1 0.04 0.04 -0.08 -0.08 -0.10 0.19 -0.25 -0.31 0.57 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.05 0.01 -0.01 -0.02 -0.01 0.00 10 1 -0.00 -0.00 -0.01 -0.38 -0.19 -0.46 0.13 0.06 0.16 11 1 -0.00 -0.00 0.01 -0.17 -0.30 0.54 0.06 0.10 -0.18 12 1 -0.00 0.01 0.00 -0.03 0.31 0.04 0.01 -0.08 -0.01 13 1 0.00 -0.01 -0.00 -0.00 0.03 0.00 0.01 -0.03 -0.01 14 1 -0.33 -0.44 0.75 -0.01 -0.01 0.02 -0.04 -0.05 0.08 15 1 0.04 0.31 0.06 -0.00 0.00 0.00 0.00 0.04 0.01 16 1 0.04 -0.02 -0.02 -0.00 -0.00 0.00 0.06 -0.03 -0.02 17 1 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.08 0.02 18 1 0.02 0.03 -0.05 0.00 0.00 -0.00 -0.01 -0.02 0.03 40 41 42 A A A Frequencies -- 3048.4669 3070.0549 3070.2859 Red. masses -- 1.0355 1.0970 1.0981 Frc consts -- 5.6697 6.0921 6.0991 IR Inten -- 29.3065 12.4251 29.1994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.02 -0.00 0.00 0.01 -0.00 2 6 0.00 -0.00 0.00 -0.01 -0.06 0.00 -0.01 -0.05 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.01 5 1 -0.03 0.01 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 6 1 0.00 -0.00 0.00 0.08 0.04 0.11 0.04 0.02 0.06 7 1 0.05 0.06 -0.10 -0.04 -0.05 0.09 -0.02 -0.03 0.05 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.01 -0.01 0.05 -0.02 0.01 -0.07 10 1 -0.02 -0.01 -0.02 -0.28 -0.14 -0.32 0.35 0.18 0.39 11 1 -0.01 -0.01 0.02 0.12 0.20 -0.35 -0.16 -0.26 0.46 12 1 -0.00 0.01 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.02 13 1 -0.00 0.00 0.00 0.01 -0.05 -0.01 0.01 -0.04 -0.01 14 1 0.00 0.00 -0.01 0.08 0.09 -0.18 0.06 0.08 -0.15 15 1 -0.00 0.00 -0.00 0.08 0.68 0.17 0.06 0.54 0.13 16 1 0.50 -0.25 -0.18 0.05 -0.02 -0.02 0.04 -0.01 -0.01 17 1 0.09 0.52 0.12 -0.02 -0.14 -0.03 -0.02 -0.11 -0.03 18 1 -0.19 -0.28 0.48 -0.03 -0.04 0.08 -0.03 -0.03 0.06 43 44 45 A A A Frequencies -- 3076.4581 3114.4486 3119.8571 Red. masses -- 1.0980 1.1022 1.1025 Frc consts -- 6.1231 6.2993 6.3224 IR Inten -- 31.1058 41.5666 37.6810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.06 0.04 0.06 -0.03 -0.08 0.03 2 6 0.00 0.02 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.01 0.00 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.01 5 1 -0.04 0.01 -0.01 0.01 -0.01 -0.00 -0.04 0.02 0.01 6 1 0.44 0.22 0.58 -0.02 -0.01 -0.02 0.04 0.02 0.05 7 1 -0.23 -0.28 0.48 0.01 0.01 -0.02 -0.01 -0.01 0.02 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 13 1 -0.00 0.02 0.00 -0.01 0.04 0.01 0.02 -0.13 -0.02 14 1 -0.03 -0.04 0.07 0.02 0.02 -0.04 0.04 0.05 -0.09 15 1 -0.02 -0.19 -0.05 -0.01 -0.08 -0.02 0.02 0.18 0.05 16 1 0.06 -0.03 -0.02 0.69 -0.33 -0.22 -0.03 -0.01 0.01 17 1 0.00 0.02 0.01 -0.08 -0.35 -0.07 0.12 0.68 0.17 18 1 -0.01 -0.02 0.04 0.14 0.23 -0.38 0.21 0.29 -0.53 46 47 48 A A A Frequencies -- 3122.7794 3136.7893 3147.1757 Red. masses -- 1.0910 1.0937 1.0936 Frc consts -- 6.2685 6.3405 6.3820 IR Inten -- 5.7805 36.0834 47.3672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.02 -0.00 -0.00 -0.05 0.01 0.01 -0.07 0.01 0.01 5 1 -0.18 0.07 0.03 0.49 -0.18 -0.08 0.71 -0.26 -0.12 6 1 -0.03 -0.02 -0.05 0.06 0.04 0.10 0.08 0.05 0.13 7 1 -0.02 -0.03 0.05 0.03 0.05 -0.09 0.04 0.07 -0.13 8 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 -0.00 0.02 0.00 9 6 0.00 0.06 0.01 -0.00 -0.05 -0.00 0.00 0.05 0.01 10 1 -0.08 -0.03 -0.10 0.09 0.03 0.10 -0.07 -0.03 -0.09 11 1 -0.03 -0.05 0.11 0.04 0.05 -0.11 -0.03 -0.04 0.09 12 1 0.08 -0.61 -0.08 -0.06 0.48 0.07 0.06 -0.51 -0.07 13 1 -0.11 0.70 0.11 -0.10 0.61 0.10 0.04 -0.25 -0.04 14 1 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 15 1 0.01 0.07 0.02 0.00 0.06 0.02 -0.00 -0.01 -0.00 16 1 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 17 1 0.01 0.07 0.02 0.01 0.07 0.02 0.00 0.01 0.00 18 1 0.02 0.02 -0.04 0.01 0.02 -0.03 0.00 0.00 -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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 84.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 293.728679 898.694563 1061.782712 X 0.999996 -0.002834 -0.000662 Y 0.002838 0.999979 0.005778 Z 0.000645 -0.005780 0.999983 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29488 0.09638 0.08157 Rotational constants (GHZ): 6.14425 2.00818 1.69973 Zero-point vibrational energy 435040.3 (Joules/Mol) 103.97713 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.49 167.79 198.42 275.33 337.76 (Kelvin) 448.48 460.21 577.41 711.04 800.44 1088.39 1146.25 1239.18 1345.80 1436.98 1467.86 1523.42 1546.02 1581.92 1596.42 1660.38 1790.94 1873.60 1977.06 2015.37 2063.63 2077.99 2087.81 2167.47 2177.48 2185.02 2186.06 2198.01 2206.50 2214.16 2522.35 4335.13 4359.30 4365.82 4386.06 4417.12 4417.46 4426.34 4481.00 4488.78 4492.98 4513.14 4528.08 Zero-point correction= 0.165698 (Hartree/Particle) Thermal correction to Energy= 0.173895 Thermal correction to Enthalpy= 0.174839 Thermal correction to Gibbs Free Energy= 0.133404 Sum of electronic and zero-point Energies= -235.690096 Sum of electronic and thermal Energies= -235.681899 Sum of electronic and thermal Enthalpies= -235.680955 Sum of electronic and thermal Free Energies= -235.722390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.121 28.438 87.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.202 Rotational 0.889 2.981 27.130 Vibrational 107.343 22.477 20.877 Vibration 1 0.596 1.975 4.547 Vibration 2 0.608 1.936 3.156 Vibration 3 0.614 1.915 2.833 Vibration 4 0.634 1.852 2.215 Vibration 5 0.655 1.788 1.842 Vibration 6 0.700 1.651 1.353 Vibration 7 0.706 1.636 1.311 Vibration 8 0.767 1.467 0.958 Vibration 9 0.850 1.263 0.673 Vibration 10 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.434990D-61 -61.361520 -141.290122 Total V=0 0.714912D+15 14.854252 34.203180 Vib (Bot) 0.757245D-74 -74.120764 -170.669365 Vib (Bot) 1 0.360279D+01 0.556639 1.281709 Vib (Bot) 2 0.175372D+01 0.243961 0.561741 Vib (Bot) 3 0.147524D+01 0.168862 0.388820 Vib (Bot) 4 0.104535D+01 0.019260 0.044349 Vib (Bot) 5 0.837225D+00 -0.077158 -0.177662 Vib (Bot) 6 0.606025D+00 -0.217509 -0.500834 Vib (Bot) 7 0.587741D+00 -0.230814 -0.531470 Vib (Bot) 8 0.443695D+00 -0.352915 -0.812617 Vib (Bot) 9 0.334271D+00 -0.475901 -1.095802 Vib (Bot) 10 0.280365D+00 -0.552276 -1.271662 Vib (V=0) 0.124454D+03 2.095009 4.823937 Vib (V=0) 1 0.413732D+01 0.616719 1.420048 Vib (V=0) 2 0.232361D+01 0.366163 0.843121 Vib (V=0) 3 0.205767D+01 0.313375 0.721573 Vib (V=0) 4 0.165877D+01 0.219786 0.506077 Vib (V=0) 5 0.147516D+01 0.168841 0.388770 Vib (V=0) 6 0.128566D+01 0.109127 0.251275 Vib (V=0) 7 0.127165D+01 0.104367 0.240313 Vib (V=0) 8 0.116848D+01 0.067621 0.155704 Vib (V=0) 9 0.110145D+01 0.041963 0.096624 Vib (V=0) 10 0.107324D+01 0.030697 0.070683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303110D+08 7.481601 17.227022 Rotational 0.189515D+06 5.277643 12.152221 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000131 -0.000000521 -0.000000065 2 6 0.000000230 0.000002930 -0.000000178 3 6 -0.000004088 -0.000001715 -0.000004758 4 6 0.000000132 0.000001005 0.000005847 5 1 -0.000001891 -0.000000545 -0.000000812 6 1 0.000000486 -0.000000497 -0.000000897 7 1 -0.000000309 0.000000290 -0.000001761 8 6 0.000007424 0.000000176 -0.000004058 9 6 -0.000003473 -0.000001561 0.000001092 10 1 0.000000523 0.000000872 0.000000942 11 1 -0.000000415 0.000002289 0.000000417 12 1 0.000001416 -0.000000606 0.000002990 13 1 -0.000002844 0.000000753 0.000000952 14 1 -0.000000467 -0.000001032 0.000000375 15 1 0.000001868 -0.000000165 0.000000032 16 1 0.000001231 -0.000000824 -0.000000123 17 1 0.000000158 -0.000000150 0.000000373 18 1 -0.000000113 -0.000000701 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009928 RMS 0.000001760 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 --- 0.00071 0.00124 0.00215 0.00315 0.01467 Eigenvalues --- 0.01998 0.02740 0.04228 0.04579 0.04787 Eigenvalues --- 0.04833 0.05870 0.05885 0.06115 0.06220 Eigenvalues --- 0.08179 0.11302 0.11783 0.12314 0.12469 Eigenvalues --- 0.12676 0.13671 0.14265 0.14727 0.14889 Eigenvalues --- 0.16241 0.16419 0.17880 0.20751 0.22047 Eigenvalues --- 0.25480 0.28572 0.31464 0.31878 0.32287 Eigenvalues --- 0.32826 0.32959 0.33147 0.33659 0.33730 Eigenvalues --- 0.33883 0.34048 0.34443 0.34705 0.34865 Eigenvalues --- 0.35073 0.37419 0.63337 Angle between quadratic step and forces= 80.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90954 0.00000 0.00000 -0.00000 -0.00000 2.90954 R2 2.07135 -0.00000 0.00000 -0.00000 -0.00000 2.07135 R3 2.07050 -0.00000 0.00000 -0.00000 -0.00000 2.07050 R4 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R5 2.86783 -0.00000 0.00000 -0.00001 -0.00001 2.86782 R6 2.08054 -0.00000 0.00000 -0.00000 -0.00000 2.08054 R7 2.07273 -0.00000 0.00000 -0.00000 -0.00000 2.07272 R8 2.85466 -0.00000 0.00000 -0.00001 -0.00001 2.85466 R9 2.53669 0.00000 0.00000 0.00000 0.00000 2.53669 R10 2.06420 -0.00000 0.00000 -0.00001 -0.00001 2.06420 R11 2.07500 0.00000 0.00000 0.00001 0.00001 2.07500 R12 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R13 2.84085 0.00000 0.00000 0.00000 0.00000 2.84085 R14 2.06296 0.00000 0.00000 0.00001 0.00001 2.06297 R15 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 R16 2.07669 -0.00000 0.00000 -0.00001 -0.00001 2.07668 R17 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A1 1.93202 0.00000 0.00000 0.00000 0.00000 1.93203 A2 1.95302 -0.00000 0.00000 -0.00001 -0.00001 1.95301 A3 1.93389 0.00000 0.00000 0.00001 0.00001 1.93390 A4 1.87545 0.00000 0.00000 -0.00000 -0.00000 1.87545 A5 1.88540 -0.00000 0.00000 -0.00001 -0.00001 1.88540 A6 1.88140 0.00000 0.00000 0.00000 0.00000 1.88140 A7 1.99271 -0.00000 0.00000 0.00000 0.00000 1.99272 A8 1.89385 0.00000 0.00000 0.00000 0.00000 1.89386 A9 1.90088 0.00000 0.00000 0.00001 0.00001 1.90089 A10 1.90675 0.00000 0.00000 0.00000 0.00000 1.90676 A11 1.90761 -0.00000 0.00000 -0.00002 -0.00002 1.90759 A12 1.85719 -0.00000 0.00000 0.00000 0.00000 1.85719 A13 2.01397 0.00000 0.00000 0.00002 0.00002 2.01399 A14 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A15 2.17263 0.00000 0.00000 -0.00002 -0.00002 2.17261 A16 1.97359 -0.00000 0.00000 -0.00001 -0.00001 1.97357 A17 1.94452 -0.00000 0.00000 0.00001 0.00001 1.94453 A18 1.92870 0.00000 0.00000 0.00001 0.00001 1.92870 A19 1.87482 -0.00000 0.00000 -0.00000 -0.00000 1.87482 A20 1.87984 0.00000 0.00000 0.00001 0.00001 1.87985 A21 1.85718 -0.00000 0.00000 -0.00001 -0.00001 1.85717 A22 2.24845 0.00001 0.00000 0.00005 0.00005 2.24849 A23 2.04177 -0.00001 0.00000 -0.00002 -0.00002 2.04175 A24 1.99296 -0.00000 0.00000 -0.00003 -0.00003 1.99294 A25 1.93445 0.00000 0.00000 0.00000 0.00000 1.93446 A26 1.93327 -0.00000 0.00000 -0.00001 -0.00001 1.93327 A27 1.97807 0.00000 0.00000 0.00003 0.00003 1.97811 A28 1.85673 -0.00000 0.00000 -0.00001 -0.00001 1.85673 A29 1.87937 -0.00000 0.00000 -0.00001 -0.00001 1.87935 A30 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87661 D1 3.11967 -0.00000 0.00000 -0.00001 -0.00001 3.11966 D2 -1.03253 0.00000 0.00000 -0.00000 -0.00000 -1.03253 D3 0.98233 0.00000 0.00000 0.00001 0.00001 0.98234 D4 -1.07204 -0.00000 0.00000 -0.00001 -0.00001 -1.07205 D5 1.05895 0.00000 0.00000 -0.00000 -0.00000 1.05895 D6 3.07381 0.00000 0.00000 0.00000 0.00000 3.07381 D7 1.02826 -0.00000 0.00000 -0.00001 -0.00001 1.02825 D8 -3.12393 0.00000 0.00000 0.00000 0.00000 -3.12393 D9 -1.10907 0.00000 0.00000 0.00001 0.00001 -1.10907 D10 1.17261 0.00000 0.00000 -0.00013 -0.00013 1.17248 D11 -1.97236 -0.00000 0.00000 -0.00016 -0.00016 -1.97253 D12 -0.95129 -0.00000 0.00000 -0.00014 -0.00014 -0.95144 D13 2.18692 -0.00000 0.00000 -0.00018 -0.00018 2.18675 D14 -2.97692 0.00000 0.00000 -0.00013 -0.00013 -2.97706 D15 0.16129 -0.00000 0.00000 -0.00017 -0.00017 0.16112 D16 3.05815 -0.00000 0.00000 -0.00022 -0.00022 3.05793 D17 -1.11134 -0.00000 0.00000 -0.00023 -0.00023 -1.11156 D18 0.94946 -0.00000 0.00000 -0.00023 -0.00023 0.94922 D19 -0.07990 0.00000 0.00000 -0.00019 -0.00019 -0.08009 D20 2.03380 0.00000 0.00000 -0.00019 -0.00019 2.03361 D21 -2.18859 -0.00000 0.00000 -0.00020 -0.00020 -2.18879 D22 3.13336 0.00000 0.00000 0.00005 0.00005 3.13341 D23 -0.00571 -0.00000 0.00000 -0.00000 -0.00000 -0.00572 D24 -0.01194 -0.00000 0.00000 0.00001 0.00001 -0.01192 D25 3.13218 -0.00000 0.00000 -0.00004 -0.00004 3.13214 D26 2.13099 -0.00000 0.00000 -0.00018 -0.00018 2.13080 D27 -2.09540 -0.00000 0.00000 -0.00019 -0.00019 -2.09559 D28 0.01558 -0.00000 0.00000 -0.00019 -0.00019 0.01539 D29 -1.01307 0.00000 0.00000 -0.00013 -0.00013 -1.01320 D30 1.04373 -0.00000 0.00000 -0.00014 -0.00014 1.04359 D31 -3.12847 0.00000 0.00000 -0.00014 -0.00014 -3.12861 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.025142D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,18) 1.096 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5176 -DE/DX = 0.0 ! ! R6 R(2,14) 1.101 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0968 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5106 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3424 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0923 -DE/DX = 0.0 ! ! R11 R(4,6) 1.098 -DE/DX = 0.0 ! ! R12 R(4,7) 1.099 -DE/DX = 0.0 ! ! R13 R(8,9) 1.5033 -DE/DX = 0.0 ! ! R14 R(8,13) 1.0917 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0988 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.6968 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.8998 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.804 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.4553 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.0257 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.796 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.1741 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.5097 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9124 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.2489 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.2981 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.4093 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.3919 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.1253 -DE/DX = 0.0 ! ! A15 A(4,3,8) 124.4825 -DE/DX = 0.0 ! ! A16 A(3,4,5) 113.0781 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.4128 -DE/DX = 0.0 ! ! A18 A(3,4,7) 110.5062 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.4195 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.7068 -DE/DX = 0.0 ! ! A21 A(6,4,7) 106.4084 -DE/DX = 0.0 ! ! A22 A(3,8,9) 128.8265 -DE/DX = 0.0 ! ! A23 A(3,8,13) 116.9851 -DE/DX = 0.0 ! ! A24 A(9,8,13) 114.1883 -DE/DX = 0.0 ! ! A25 A(8,9,10) 110.8361 -DE/DX = 0.0 ! ! A26 A(8,9,11) 110.7685 -DE/DX = 0.0 ! ! A27 A(8,9,12) 113.3353 -DE/DX = 0.0 ! ! A28 A(10,9,11) 106.383 -DE/DX = 0.0 ! ! A29 A(10,9,12) 107.6798 -DE/DX = 0.0 ! ! A30 A(11,9,12) 107.5226 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 178.7438 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -59.1594 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 56.2835 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -61.4234 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.6734 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 176.1162 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.9152 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -178.988 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -63.5452 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 67.1854 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -113.0081 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -54.5052 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 125.3014 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) -170.5652 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) 9.2414 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 175.2189 -DE/DX = 0.0 ! ! D17 D(2,3,4,6) -63.6749 -DE/DX = 0.0 ! ! D18 D(2,3,4,7) 54.3998 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -4.5781 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 116.5281 -DE/DX = 0.0 ! ! D21 D(8,3,4,7) -125.3972 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 179.5282 -DE/DX = 0.0 ! ! D23 D(2,3,8,13) -0.3273 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) -0.6839 -DE/DX = 0.0 ! ! D25 D(4,3,8,13) 179.4607 -DE/DX = 0.0 ! ! D26 D(3,8,9,10) 122.0965 -DE/DX = 0.0 ! ! D27 D(3,8,9,11) -120.0574 -DE/DX = 0.0 ! ! D28 D(3,8,9,12) 0.8928 -DE/DX = 0.0 ! ! D29 D(13,8,9,10) -58.0448 -DE/DX = 0.0 ! ! D30 D(13,8,9,11) 59.8014 -DE/DX = 0.0 ! ! D31 D(13,8,9,12) -179.2484 -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 0.620242D-01 0.157650D+00 0.525863D+00 x 0.428488D-01 0.108911D+00 0.363287D+00 y 0.187287D-01 0.476036D-01 0.158789D+00 z -0.407458D-01 -0.103566D+00 -0.345457D+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 0.652419D+02 0.966785D+01 0.107569D+02 aniso 0.319318D+02 0.473181D+01 0.526484D+01 xx 0.633233D+02 0.938355D+01 0.104406D+02 yx 0.119200D+01 0.176637D+00 0.196535D+00 yy 0.533317D+02 0.790295D+01 0.879321D+01 zx 0.817794D+01 0.121185D+01 0.134836D+01 zy -0.101586D+02 -0.150534D+01 -0.167492D+01 zz 0.790707D+02 0.117171D+02 0.130370D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.35577110 0.80844667 -0.53834520 6 1.91185350 -1.44949326 -1.51084139 6 4.67738417 -1.38261437 -0.75464306 6 5.19157441 -1.70028656 2.03530310 1 7.20469328 -1.79832376 2.48102756 1 4.38690074 -0.13667116 3.13676805 1 4.30199135 -3.43715465 2.74587517 6 6.47236453 -1.06571001 -2.51885274 6 9.29036563 -0.92589735 -2.18757959 1 10.23938899 -2.39501645 -3.30677909 1 10.02252340 0.89406328 -2.86899776 1 9.89535931 -1.14395990 -0.22430420 1 5.84057555 -0.87547509 -4.47345621 1 1.04807268 -3.20289945 -0.79802020 1 1.76834773 -1.52408164 -3.57724733 1 -1.60920067 0.67379413 -1.17963987 1 0.32947093 0.89452753 1.53019895 1 1.13675408 2.59522702 -1.23638150 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620242D-01 0.157650D+00 0.525863D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620242D-01 0.157650D+00 0.525863D+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 0.652419D+02 0.966785D+01 0.107569D+02 aniso 0.319318D+02 0.473181D+01 0.526484D+01 xx 0.802786D+02 0.118961D+02 0.132362D+02 yx -0.958017D-01 -0.141963D-01 -0.157956D-01 yy 0.491342D+02 0.728094D+01 0.810114D+01 zx -0.949551D+01 -0.140709D+01 -0.156560D+01 zy -0.252043D+01 -0.373490D+00 -0.415563D+00 zz 0.663129D+02 0.982656D+01 0.109335D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H12 3-methyl-2-pentene Cs C1\\0,1\C,-0.0089075671,-0.5139937937,0 .1880277942\C,0.0714019837,0.3560414792,1.4557627704\C,1.3942313389,0. 2591845196,2.193209032\C,2.5867296753,0.8295857197,1.4620643759\H,3.50 15956472,0.8157132931,2.0587296933\H,2.7904069811,0.277299788,0.535138 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Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 11 minutes 15.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.7 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:34:58 2020.