Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509364/Gau-24381.inp" -scrdir="/scratch/webmo-13362/509364/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24382. 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 24-Jul-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; ------------------------- C7H12 1-methylcyclohexene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 4 B9 5 A8 6 D7 0 H 10 B10 4 A9 5 D8 0 H 10 B11 4 A10 5 D9 0 H 10 B12 4 A11 5 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 6 D13 0 H 2 B16 1 A15 6 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.53228 B2 1.53472 B3 1.50993 B4 1.34326 B5 1.53409 B6 1.11587 B7 1.11543 B8 1.10308 B9 1.50903 B10 1.11364 B11 1.11351 B12 1.11356 B13 1.11546 B14 1.11525 B15 1.11652 B16 1.11668 B17 1.1165 B18 1.11664 A1 109.95893 A2 112.64616 A3 121.98869 A4 109.54707 A5 109.15367 A6 110.57044 A7 116.62628 A8 121.98568 A9 112.7086 A10 110.20686 A11 110.04209 A12 108.90839 A13 110.19241 A14 109.0601 A15 110.66931 A16 109.1561 A17 110.72635 D1 46.36904 D2 -15.36065 D3 -63.16315 D4 168.4675 D5 -73.28132 D6 164.06927 D7 178.31893 D8 0.096 D9 120.31904 D10 -120.10054 D11 168.15299 D12 -74.02377 D13 57.45889 D14 175.07072 D15 57.4358 D16 175.2755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 estimate D2E/DX2 ! ! R2 R(1,6) 1.5341 estimate D2E/DX2 ! ! R3 R(1,18) 1.1165 estimate D2E/DX2 ! ! R4 R(1,19) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5347 estimate D2E/DX2 ! ! R6 R(2,16) 1.1165 estimate D2E/DX2 ! ! R7 R(2,17) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5099 estimate D2E/DX2 ! ! R9 R(3,14) 1.1155 estimate D2E/DX2 ! ! R10 R(3,15) 1.1153 estimate D2E/DX2 ! ! R11 R(4,5) 1.3433 estimate D2E/DX2 ! ! R12 R(4,10) 1.509 estimate D2E/DX2 ! ! R13 R(5,6) 1.5061 estimate D2E/DX2 ! ! R14 R(5,9) 1.1031 estimate D2E/DX2 ! ! R15 R(6,7) 1.1159 estimate D2E/DX2 ! ! R16 R(6,8) 1.1154 estimate D2E/DX2 ! ! R17 R(10,11) 1.1136 estimate D2E/DX2 ! ! R18 R(10,12) 1.1135 estimate D2E/DX2 ! ! R19 R(10,13) 1.1136 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5471 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.1561 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.7264 estimate D2E/DX2 ! ! A4 A(6,1,18) 110.0803 estimate D2E/DX2 ! ! A5 A(6,1,19) 110.0545 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.2451 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9589 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.0601 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.6693 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.9415 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.029 estimate D2E/DX2 ! ! A12 A(16,2,17) 107.1339 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.6462 estimate D2E/DX2 ! ! A14 A(2,3,14) 108.9084 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.1924 estimate D2E/DX2 ! ! A16 A(4,3,14) 109.5788 estimate D2E/DX2 ! ! A17 A(4,3,15) 107.7772 estimate D2E/DX2 ! ! A18 A(14,3,15) 107.6117 estimate D2E/DX2 ! ! A19 A(3,4,5) 121.9887 estimate D2E/DX2 ! ! A20 A(3,4,10) 116.0025 estimate D2E/DX2 ! ! A21 A(5,4,10) 121.9857 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.8213 estimate D2E/DX2 ! ! A23 A(4,5,9) 119.549 estimate D2E/DX2 ! ! A24 A(6,5,9) 116.6263 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.8887 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.1537 estimate D2E/DX2 ! ! A27 A(1,6,8) 110.5704 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.3814 estimate D2E/DX2 ! ! A29 A(5,6,8) 108.0876 estimate D2E/DX2 ! ! A30 A(7,6,8) 107.6586 estimate D2E/DX2 ! ! A31 A(4,10,11) 112.7086 estimate D2E/DX2 ! ! A32 A(4,10,12) 110.2069 estimate D2E/DX2 ! ! A33 A(4,10,13) 110.0421 estimate D2E/DX2 ! ! A34 A(11,10,12) 107.6032 estimate D2E/DX2 ! ! A35 A(11,10,13) 107.6727 estimate D2E/DX2 ! ! A36 A(12,10,13) 108.4714 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -63.1632 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 57.4589 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 175.0707 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 57.4358 estimate D2E/DX2 ! ! D5 D(18,1,2,16) 178.0578 estimate D2E/DX2 ! ! D6 D(18,1,2,17) -64.3303 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 175.2755 estimate D2E/DX2 ! ! D8 D(19,1,2,16) -64.1025 estimate D2E/DX2 ! ! D9 D(19,1,2,17) 53.5094 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 47.2597 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 168.4675 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -73.2813 estimate D2E/DX2 ! ! D13 D(18,1,6,5) -72.7758 estimate D2E/DX2 ! ! D14 D(18,1,6,7) 48.4319 estimate D2E/DX2 ! ! D15 D(18,1,6,8) 166.6831 estimate D2E/DX2 ! ! D16 D(19,1,6,5) 169.2245 estimate D2E/DX2 ! ! D17 D(19,1,6,7) -69.5678 estimate D2E/DX2 ! ! D18 D(19,1,6,8) 48.6834 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 46.369 estimate D2E/DX2 ! ! D20 D(1,2,3,14) 168.153 estimate D2E/DX2 ! ! D21 D(1,2,3,15) -74.0238 estimate D2E/DX2 ! ! D22 D(16,2,3,4) -73.72 estimate D2E/DX2 ! ! D23 D(16,2,3,14) 48.0639 estimate D2E/DX2 ! ! D24 D(16,2,3,15) 165.8871 estimate D2E/DX2 ! ! D25 D(17,2,3,4) 168.5159 estimate D2E/DX2 ! ! D26 D(17,2,3,14) -69.7002 estimate D2E/DX2 ! ! D27 D(17,2,3,15) 48.123 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -15.3606 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 166.3562 estimate D2E/DX2 ! ! D30 D(14,3,4,5) -136.7641 estimate D2E/DX2 ! ! D31 D(14,3,4,10) 44.9527 estimate D2E/DX2 ! ! D32 D(15,3,4,5) 106.4107 estimate D2E/DX2 ! ! D33 D(15,3,4,10) -71.8725 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.1382 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 179.4456 estimate D2E/DX2 ! ! D36 D(10,4,5,6) 178.3189 estimate D2E/DX2 ! ! D37 D(10,4,5,9) -2.3737 estimate D2E/DX2 ! ! D38 D(3,4,10,11) 178.3793 estimate D2E/DX2 ! ! D39 D(3,4,10,12) -61.3977 estimate D2E/DX2 ! ! D40 D(3,4,10,13) 58.1827 estimate D2E/DX2 ! ! D41 D(5,4,10,11) 0.096 estimate D2E/DX2 ! ! D42 D(5,4,10,12) 120.319 estimate D2E/DX2 ! ! D43 D(5,4,10,13) -120.1005 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -16.6047 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -137.6807 estimate D2E/DX2 ! ! D46 D(4,5,6,8) 105.3712 estimate D2E/DX2 ! ! D47 D(9,5,6,1) 164.0693 estimate D2E/DX2 ! ! D48 D(9,5,6,7) 42.9933 estimate D2E/DX2 ! ! D49 D(9,5,6,8) -73.9548 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= 114 maximum allowed number of steps= 114. 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 1.532285 3 6 0 1.442538 0.000000 2.056155 4 6 0 2.317218 1.008624 1.350820 5 6 0 1.950634 1.581894 0.192665 6 6 0 0.652651 1.289967 -0.513277 7 1 0 0.840448 1.194346 -1.609065 8 1 0 -0.027684 2.160736 -0.361298 9 1 0 2.616992 2.320883 -0.283416 10 6 0 3.645218 1.303990 2.003780 11 1 0 4.256904 2.031918 1.424002 12 1 0 3.487629 1.730728 3.020131 13 1 0 4.238644 0.366939 2.102699 14 1 0 1.429759 0.216645 3.150298 15 1 0 1.902713 -1.006281 1.916767 16 1 0 -0.537543 0.908138 1.896894 17 1 0 -0.550039 -0.888294 1.926443 18 1 0 0.567676 -0.888874 -0.366373 19 1 0 -1.040824 -0.086019 -0.395184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532285 0.000000 3 C 2.511710 1.534717 0.000000 4 C 2.865578 2.533723 1.509929 0.000000 5 C 2.518826 2.846391 2.496626 1.343259 0.000000 6 C 1.534087 2.504853 2.981596 2.514914 1.506100 7 H 2.172995 3.464230 3.901642 3.313045 2.151497 8 H 2.190909 2.873186 3.560113 3.123664 2.134403 9 H 3.509340 3.941055 3.498490 2.117218 1.103082 10 C 4.359259 3.900040 2.560260 1.509033 2.495793 11 H 4.927241 4.718225 3.528310 2.194281 2.652846 12 H 4.927491 4.168053 2.847292 2.162844 3.221656 13 H 4.745745 4.292566 2.820465 2.160778 3.218592 14 H 3.466341 2.170049 1.115458 2.157066 3.298909 15 H 2.882172 2.186491 1.115254 2.133531 3.110221 16 H 2.170685 1.116516 2.184216 2.908256 3.090205 17 H 2.191527 1.116678 2.185464 3.485801 3.919334 18 H 1.116505 2.171924 2.724724 3.100024 2.886137 19 H 1.116640 2.192225 3.490494 3.939952 3.475101 6 7 8 9 10 6 C 0.000000 7 H 1.115869 0.000000 8 H 1.115433 1.801245 0.000000 9 H 2.230305 2.486472 2.650665 0.000000 10 C 3.910400 4.575086 4.451720 2.706027 0.000000 11 H 4.158627 4.644696 4.643445 2.384971 1.113635 12 H 4.551521 5.359546 4.896570 3.466946 1.113512 13 H 4.533725 5.099954 5.243143 3.484422 1.113555 14 H 3.895856 4.894356 4.270238 4.198538 2.721227 15 H 3.569387 4.289832 4.352701 4.052285 2.895038 16 H 2.715009 3.777899 2.632183 4.086648 4.202810 17 H 3.484755 4.332512 3.847492 5.021193 4.734160 18 H 2.185441 2.441002 3.107185 3.809083 4.460666 19 H 2.185210 2.579152 2.464855 4.380102 5.444827 11 12 13 14 15 11 H 0.000000 12 H 1.797256 0.000000 13 H 1.798088 1.807105 0.000000 14 H 3.777309 2.558167 3.001647 0.000000 15 H 3.875008 3.349715 2.716041 1.800231 0.000000 16 H 4.947043 4.259146 4.811156 2.432994 3.101652 17 H 5.646839 4.935402 4.953601 2.576492 2.455607 18 H 5.034568 5.182360 4.598846 3.785807 2.647421 19 H 5.988408 5.955824 5.858104 4.331955 3.854402 16 17 18 19 16 H 0.000000 17 H 1.796719 0.000000 18 H 3.094049 2.550743 0.000000 19 H 2.548580 2.504889 1.797965 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.835057 -0.014672 0.370126 2 6 0 1.158107 -1.203917 -0.319316 3 6 0 -0.322751 -1.266736 0.078767 4 6 0 -1.004512 0.077985 -0.003781 5 6 0 -0.309357 1.224180 -0.089458 6 6 0 1.194981 1.292328 -0.115134 7 1 0 1.538789 2.131726 0.534766 8 1 0 1.513529 1.520609 -1.159454 9 1 0 -0.848934 2.183909 -0.157043 10 6 0 -2.512244 0.060118 0.056248 11 1 0 -2.956070 1.080844 0.019900 12 1 0 -2.924528 -0.517118 -0.802082 13 1 0 -2.850868 -0.422298 1.001030 14 1 0 -0.845712 -1.992494 -0.587592 15 1 0 -0.424497 -1.636370 1.126054 16 1 0 1.250305 -1.084819 -1.425626 17 1 0 1.668033 -2.159511 -0.047678 18 1 0 1.713035 -0.113973 1.475491 19 1 0 2.931237 -0.006216 0.157519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4653050 2.2533500 1.6169819 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.3879212861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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) = -273.965192952 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0110 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18215 -10.18079 -10.18047 -10.17984 -10.17924 Alpha occ. eigenvalues -- -10.17886 -10.17020 -0.82844 -0.75598 -0.73083 Alpha occ. eigenvalues -- -0.66833 -0.60692 -0.57754 -0.49759 -0.46607 Alpha occ. eigenvalues -- -0.43633 -0.42280 -0.41805 -0.40176 -0.38310 Alpha occ. eigenvalues -- -0.36545 -0.36473 -0.35180 -0.32358 -0.30570 Alpha occ. eigenvalues -- -0.29592 -0.22416 Alpha virt. eigenvalues -- 0.03471 0.08886 0.11390 0.12613 0.13010 Alpha virt. eigenvalues -- 0.15354 0.16554 0.16817 0.17453 0.18155 Alpha virt. eigenvalues -- 0.18434 0.19458 0.20284 0.21744 0.25089 Alpha virt. eigenvalues -- 0.26838 0.27280 0.27963 0.34289 0.44327 Alpha virt. eigenvalues -- 0.51219 0.53421 0.53666 0.55392 0.56336 Alpha virt. eigenvalues -- 0.57377 0.58729 0.62225 0.63556 0.65528 Alpha virt. eigenvalues -- 0.67842 0.70367 0.71835 0.73605 0.75394 Alpha virt. eigenvalues -- 0.78764 0.78939 0.82434 0.84232 0.84414 Alpha virt. eigenvalues -- 0.85703 0.87370 0.89096 0.90189 0.90981 Alpha virt. eigenvalues -- 0.92581 0.93701 0.94431 0.94780 0.95369 Alpha virt. eigenvalues -- 0.96431 1.04961 1.11017 1.17176 1.19004 Alpha virt. eigenvalues -- 1.26347 1.38790 1.43357 1.45136 1.50265 Alpha virt. eigenvalues -- 1.51341 1.63809 1.65216 1.67549 1.76611 Alpha virt. eigenvalues -- 1.82282 1.84159 1.86614 1.89823 1.91852 Alpha virt. eigenvalues -- 1.93228 1.96120 1.96240 1.98045 2.00608 Alpha virt. eigenvalues -- 2.12144 2.14179 2.15457 2.19226 2.21649 Alpha virt. eigenvalues -- 2.26035 2.32404 2.34706 2.36700 2.39050 Alpha virt. eigenvalues -- 2.41281 2.43978 2.49331 2.56214 2.57954 Alpha virt. eigenvalues -- 2.67831 2.70797 2.72582 2.94299 3.05476 Alpha virt. eigenvalues -- 4.11650 4.19339 4.20452 4.31316 4.44312 Alpha virt. eigenvalues -- 4.49302 4.61154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007490 0.369861 -0.039211 -0.014352 -0.040418 0.373478 2 C 0.369861 5.016520 0.357136 -0.027943 -0.015029 -0.040850 3 C -0.039211 0.357136 5.113148 0.376115 -0.043457 -0.031486 4 C -0.014352 -0.027943 0.376115 4.626796 0.723880 -0.026119 5 C -0.040418 -0.015029 -0.043457 0.723880 4.951950 0.354082 6 C 0.373478 -0.040850 -0.031486 -0.026119 0.354082 5.052279 7 H -0.036380 0.005773 0.000063 0.001967 -0.033599 0.365272 8 H -0.030640 -0.006569 0.001351 -0.004707 -0.036749 0.358744 9 H 0.004582 -0.000250 0.007496 -0.035713 0.350989 -0.056478 10 C -0.000067 0.004701 -0.078749 0.363388 -0.039741 0.007644 11 H 0.000017 -0.000163 0.004504 -0.027153 -0.003953 0.000029 12 H 0.000049 -0.000207 -0.001289 -0.032037 -0.000398 -0.000253 13 H -0.000045 0.000180 -0.000801 -0.035353 -0.001216 -0.000122 14 H 0.005611 -0.036582 0.364809 -0.039668 0.002170 0.000051 15 H -0.006261 -0.029578 0.353756 -0.035743 -0.003459 0.001240 16 H -0.043298 0.375832 -0.038593 -0.002868 0.000497 -0.004321 17 H -0.034264 0.364670 -0.031548 0.003757 0.000519 0.004702 18 H 0.375918 -0.044226 -0.003555 -0.000105 -0.001413 -0.039141 19 H 0.365637 -0.034207 0.004774 0.000463 0.004353 -0.032714 7 8 9 10 11 12 1 C -0.036380 -0.030640 0.004582 -0.000067 0.000017 0.000049 2 C 0.005773 -0.006569 -0.000250 0.004701 -0.000163 -0.000207 3 C 0.000063 0.001351 0.007496 -0.078749 0.004504 -0.001289 4 C 0.001967 -0.004707 -0.035713 0.363388 -0.027153 -0.032037 5 C -0.033599 -0.036749 0.350989 -0.039741 -0.003953 -0.000398 6 C 0.365272 0.358744 -0.056478 0.007644 0.000029 -0.000253 7 H 0.610424 -0.036229 -0.003538 -0.000151 -0.000009 -0.000003 8 H -0.036229 0.609982 0.001734 -0.000233 -0.000001 0.000033 9 H -0.003538 0.001734 0.629022 -0.015046 0.007633 0.000273 10 C -0.000151 -0.000233 -0.015046 5.189368 0.359832 0.357568 11 H -0.000009 -0.000001 0.007633 0.359832 0.568953 -0.028119 12 H -0.000003 0.000033 0.000273 0.357568 -0.028119 0.589079 13 H 0.000016 -0.000008 0.000149 0.362485 -0.028414 -0.035014 14 H -0.000004 0.000121 -0.000157 -0.004138 0.000041 0.005392 15 H 0.000102 -0.000075 -0.000229 -0.000469 -0.000152 -0.000546 16 H 0.000106 0.003862 -0.000070 -0.000033 -0.000001 0.000007 17 H -0.000148 -0.000129 0.000012 -0.000142 0.000002 -0.000008 18 H -0.005254 0.005240 -0.000008 -0.000118 0.000000 0.000004 19 H -0.001563 -0.004646 -0.000140 0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000045 0.005611 -0.006261 -0.043298 -0.034264 0.375918 2 C 0.000180 -0.036582 -0.029578 0.375832 0.364670 -0.044226 3 C -0.000801 0.364809 0.353756 -0.038593 -0.031548 -0.003555 4 C -0.035353 -0.039668 -0.035743 -0.002868 0.003757 -0.000105 5 C -0.001216 0.002170 -0.003459 0.000497 0.000519 -0.001413 6 C -0.000122 0.000051 0.001240 -0.004321 0.004702 -0.039141 7 H 0.000016 -0.000004 0.000102 0.000106 -0.000148 -0.005254 8 H -0.000008 0.000121 -0.000075 0.003862 -0.000129 0.005240 9 H 0.000149 -0.000157 -0.000229 -0.000070 0.000012 -0.000008 10 C 0.362485 -0.004138 -0.000469 -0.000033 -0.000142 -0.000118 11 H -0.028414 0.000041 -0.000152 -0.000001 0.000002 0.000000 12 H -0.035014 0.005392 -0.000546 0.000007 -0.000008 0.000004 13 H 0.588741 -0.000759 0.003797 0.000003 0.000007 -0.000012 14 H -0.000759 0.613392 -0.036680 -0.005080 -0.001666 0.000137 15 H 0.003797 -0.036680 0.611435 0.005211 -0.004900 0.003601 16 H 0.000003 -0.005080 0.005211 0.609500 -0.035455 0.005706 17 H 0.000007 -0.001666 -0.004900 -0.035455 0.616128 -0.003109 18 H -0.000012 0.000137 0.003601 0.005706 -0.003109 0.610125 19 H -0.000001 -0.000140 -0.000148 -0.003148 -0.003653 -0.035284 19 1 C 0.365637 2 C -0.034207 3 C 0.004774 4 C 0.000463 5 C 0.004353 6 C -0.032714 7 H -0.001563 8 H -0.004646 9 H -0.000140 10 C 0.000005 11 H -0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000140 15 H -0.000148 16 H -0.003148 17 H -0.003653 18 H -0.035284 19 H 0.615137 Mulliken charges: 1 1 C -0.257708 2 C -0.259071 3 C -0.314463 4 C 0.185396 5 C -0.169006 6 C -0.286036 7 H 0.133159 8 H 0.138918 9 H 0.109741 10 C -0.506104 11 H 0.146954 12 H 0.145469 13 H 0.146365 14 H 0.133148 15 H 0.139099 16 H 0.132142 17 H 0.125226 18 H 0.131495 19 H 0.125274 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000939 2 C -0.001703 3 C -0.042216 4 C 0.185396 5 C -0.059265 6 C -0.013959 10 C -0.067316 Electronic spatial extent (au): = 825.9288 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0390 Y= -0.1959 Z= 0.0241 Tot= 0.2012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4681 YY= -44.2074 ZZ= -45.1959 XY= 0.2330 XZ= -0.0918 YZ= -0.1491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1557 YY= 0.4164 ZZ= -0.5721 XY= 0.2330 XZ= -0.0918 YZ= -0.1491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 2.3173 ZZZ= 0.3280 XYY= -0.8942 XXY= 0.4956 XXZ= -0.5171 XZZ= 0.5522 YZZ= -1.5971 YYZ= 0.1338 XYZ= -0.2193 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.1938 YYYY= -353.4933 ZZZZ= -94.9715 XXXY= -2.4629 XXXZ= -0.7554 YYYX= -3.8067 YYYZ= 0.7251 ZZZX= -1.3633 ZZZY= -0.9213 XXYY= -172.3866 XXZZ= -130.0194 YYZZ= -75.9100 XXYZ= 0.2203 YYXZ= 2.2856 ZZXY= 3.4296 N-N= 3.053879212861D+02 E-N=-1.243643570620D+03 KE= 2.709738681194D+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 -0.009551181 -0.004664396 -0.004196188 2 6 -0.009340371 -0.005798936 0.004371930 3 6 -0.000945700 -0.002038150 0.007608851 4 6 0.005621918 0.006194020 -0.005849121 5 6 0.005283774 0.002936533 0.001108093 6 6 0.000384973 0.002008290 -0.009981692 7 1 -0.003395023 0.004431849 0.009492931 8 1 0.002642824 -0.007743395 -0.004946180 9 1 -0.004366804 -0.005717743 0.004262379 10 6 0.005962004 0.003612258 0.001317552 11 1 -0.007229868 -0.007674098 0.004958712 12 1 0.003916868 -0.005611142 -0.006909805 13 1 -0.003724443 0.008468582 0.002505811 14 1 0.003086100 -0.004628531 -0.008907315 15 1 -0.004696539 0.006226992 0.004913194 16 1 0.005352569 -0.009066061 -0.002627977 17 1 0.005324027 0.009995853 -0.003264501 18 1 -0.005525380 0.009085037 0.002536380 19 1 0.011200253 -0.000016960 0.003606946 ------------------------------------------------------------------- Cartesian Forces: Max 0.011200253 RMS 0.005840444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011726231 RMS 0.003660512 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00519 0.00617 0.00646 0.01105 0.01232 Eigenvalues --- 0.01645 0.02983 0.03097 0.04215 0.04336 Eigenvalues --- 0.04929 0.05286 0.05760 0.06039 0.07030 Eigenvalues --- 0.07277 0.07305 0.07799 0.07867 0.09259 Eigenvalues --- 0.09321 0.09390 0.11712 0.12063 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.18450 0.18901 Eigenvalues --- 0.23181 0.24987 0.28056 0.28153 0.28416 Eigenvalues --- 0.30818 0.31297 0.31448 0.31903 0.31907 Eigenvalues --- 0.31920 0.31921 0.31986 0.32029 0.32032 Eigenvalues --- 0.32050 0.32218 0.32226 0.32231 0.33344 Eigenvalues --- 0.54333 RFO step: Lambda=-5.45530958D-03 EMin= 5.19303430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02039753 RMS(Int)= 0.00024851 Iteration 2 RMS(Cart)= 0.00027072 RMS(Int)= 0.00007759 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89560 0.00016 0.00000 0.00340 0.00338 2.89898 R2 2.89900 0.00047 0.00000 0.00159 0.00153 2.90053 R3 2.10989 -0.01087 0.00000 -0.03350 -0.03350 2.07639 R4 2.11014 -0.01171 0.00000 -0.03610 -0.03610 2.07405 R5 2.90019 0.00107 0.00000 0.00302 0.00298 2.90318 R6 2.10991 -0.01081 0.00000 -0.03329 -0.03329 2.07661 R7 2.11022 -0.01173 0.00000 -0.03614 -0.03614 2.07408 R8 2.85335 0.00416 0.00000 0.01213 0.01217 2.86552 R9 2.10791 -0.00967 0.00000 -0.02969 -0.02969 2.07822 R10 2.10752 -0.00817 0.00000 -0.02506 -0.02506 2.08246 R11 2.53839 -0.00256 0.00000 -0.00508 -0.00502 2.53337 R12 2.85166 -0.00037 0.00000 -0.00116 -0.00116 2.85050 R13 2.84612 0.00361 0.00000 0.01093 0.01095 2.85706 R14 2.08452 -0.00831 0.00000 -0.02452 -0.02452 2.06001 R15 2.10869 -0.01027 0.00000 -0.03158 -0.03158 2.07711 R16 2.10786 -0.00833 0.00000 -0.02557 -0.02557 2.08229 R17 2.10447 -0.01157 0.00000 -0.03531 -0.03531 2.06915 R18 2.10423 -0.00901 0.00000 -0.02749 -0.02749 2.07674 R19 2.10431 -0.00889 0.00000 -0.02712 -0.02712 2.07719 A1 1.91196 0.00109 0.00000 0.01550 0.01521 1.92717 A2 1.90513 -0.00046 0.00000 -0.00387 -0.00369 1.90144 A3 1.93254 0.00064 0.00000 0.00795 0.00779 1.94033 A4 1.92126 -0.00094 0.00000 -0.01807 -0.01802 1.90325 A5 1.92081 -0.00016 0.00000 0.00672 0.00659 1.92741 A6 1.87178 -0.00022 0.00000 -0.00912 -0.00913 1.86265 A7 1.91915 0.00082 0.00000 0.01404 0.01383 1.93297 A8 1.90346 -0.00044 0.00000 -0.00338 -0.00324 1.90022 A9 1.93154 0.00090 0.00000 0.00959 0.00950 1.94104 A10 1.91884 -0.00058 0.00000 -0.01462 -0.01461 1.90423 A11 1.92037 -0.00045 0.00000 0.00301 0.00288 1.92325 A12 1.86984 -0.00030 0.00000 -0.00955 -0.00957 1.86026 A13 1.96605 -0.00010 0.00000 0.00646 0.00623 1.97228 A14 1.90081 0.00210 0.00000 0.01900 0.01898 1.91979 A15 1.92322 -0.00086 0.00000 -0.00813 -0.00818 1.91504 A16 1.91251 -0.00036 0.00000 -0.00078 -0.00092 1.91159 A17 1.88107 0.00145 0.00000 0.01776 0.01782 1.89889 A18 1.87818 -0.00238 0.00000 -0.03668 -0.03660 1.84158 A19 2.12910 -0.00123 0.00000 -0.00490 -0.00494 2.12416 A20 2.02463 -0.00009 0.00000 -0.00020 -0.00021 2.02442 A21 2.12905 0.00132 0.00000 0.00542 0.00541 2.13447 A22 2.16109 0.00225 0.00000 0.01077 0.01072 2.17181 A23 2.08652 -0.00212 0.00000 -0.01133 -0.01132 2.07521 A24 2.03551 -0.00013 0.00000 0.00063 0.00064 2.03616 A25 1.95283 -0.00139 0.00000 0.00237 0.00211 1.95494 A26 1.90509 0.00219 0.00000 0.01853 0.01849 1.92358 A27 1.92982 -0.00142 0.00000 -0.01772 -0.01772 1.91210 A28 1.90907 0.00064 0.00000 0.00805 0.00791 1.91698 A29 1.88648 0.00235 0.00000 0.02272 0.02285 1.90933 A30 1.87900 -0.00242 0.00000 -0.03543 -0.03542 1.84358 A31 1.96714 -0.00277 0.00000 -0.01407 -0.01402 1.95312 A32 1.92347 0.00341 0.00000 0.01971 0.01971 1.94318 A33 1.92060 0.00335 0.00000 0.01849 0.01848 1.93908 A34 1.87803 0.00021 0.00000 0.00455 0.00460 1.88263 A35 1.87924 -0.00004 0.00000 0.00153 0.00159 1.88083 A36 1.89318 -0.00443 0.00000 -0.03205 -0.03212 1.86107 D1 -1.10241 0.00076 0.00000 0.03895 0.03912 -1.06329 D2 1.00285 0.00028 0.00000 0.02750 0.02758 1.03043 D3 3.05556 0.00018 0.00000 0.01944 0.01948 3.07504 D4 1.00244 -0.00001 0.00000 0.02392 0.02400 1.02645 D5 3.10770 -0.00049 0.00000 0.01248 0.01247 3.12017 D6 -1.12278 -0.00059 0.00000 0.00442 0.00437 -1.11840 D7 3.05913 -0.00017 0.00000 0.01512 0.01517 3.07431 D8 -1.11880 -0.00066 0.00000 0.00367 0.00364 -1.11516 D9 0.93391 -0.00075 0.00000 -0.00439 -0.00446 0.92946 D10 0.82484 -0.00136 0.00000 -0.03715 -0.03726 0.78758 D11 2.94031 0.00003 0.00000 -0.01288 -0.01289 2.92742 D12 -1.27900 -0.00244 0.00000 -0.05542 -0.05543 -1.33443 D13 -1.27018 -0.00090 0.00000 -0.03088 -0.03089 -1.30106 D14 0.84530 0.00049 0.00000 -0.00661 -0.00652 0.83878 D15 2.90917 -0.00197 0.00000 -0.04915 -0.04906 2.86011 D16 2.95352 0.00004 0.00000 -0.01281 -0.01284 2.94069 D17 -1.21419 0.00143 0.00000 0.01147 0.01153 -1.20265 D18 0.84969 -0.00104 0.00000 -0.03107 -0.03101 0.81868 D19 0.80929 -0.00104 0.00000 -0.02666 -0.02676 0.78254 D20 2.93482 -0.00009 0.00000 -0.01002 -0.01000 2.92482 D21 -1.29196 -0.00222 0.00000 -0.04794 -0.04796 -1.33992 D22 -1.28666 -0.00065 0.00000 -0.02211 -0.02213 -1.30878 D23 0.83887 0.00030 0.00000 -0.00548 -0.00537 0.83350 D24 2.89528 -0.00183 0.00000 -0.04339 -0.04333 2.85195 D25 2.94116 0.00033 0.00000 -0.00343 -0.00349 2.93767 D26 -1.21650 0.00128 0.00000 0.01321 0.01327 -1.20323 D27 0.83991 -0.00085 0.00000 -0.02471 -0.02469 0.81521 D28 -0.26809 0.00064 0.00000 0.01144 0.01139 -0.25670 D29 2.90346 0.00045 0.00000 -0.00093 -0.00093 2.90253 D30 -2.38698 -0.00172 0.00000 -0.01656 -0.01657 -2.40355 D31 0.78457 -0.00190 0.00000 -0.02893 -0.02889 0.75569 D32 1.85722 0.00049 0.00000 0.01757 0.01761 1.87483 D33 -1.25441 0.00031 0.00000 0.00520 0.00529 -1.24912 D34 0.00241 -0.00029 0.00000 -0.00833 -0.00828 -0.00587 D35 3.13192 -0.00032 0.00000 -0.00250 -0.00247 3.12945 D36 3.11225 -0.00012 0.00000 0.00466 0.00471 3.11696 D37 -0.04143 -0.00015 0.00000 0.01049 0.01052 -0.03091 D38 3.11331 -0.00009 0.00000 0.00140 0.00142 3.11472 D39 -1.07159 0.00070 0.00000 0.01156 0.01153 -1.06006 D40 1.01548 -0.00052 0.00000 -0.00406 -0.00399 1.01149 D41 0.00168 -0.00022 0.00000 -0.01077 -0.01079 -0.00911 D42 2.09996 0.00057 0.00000 -0.00062 -0.00068 2.09929 D43 -2.09615 -0.00066 0.00000 -0.01623 -0.01620 -2.11235 D44 -0.28981 0.00088 0.00000 0.02186 0.02191 -0.26790 D45 -2.40298 -0.00141 0.00000 -0.00853 -0.00850 -2.41148 D46 1.83907 -0.00019 0.00000 0.01658 0.01663 1.85571 D47 2.86355 0.00092 0.00000 0.01626 0.01629 2.87984 D48 0.75037 -0.00137 0.00000 -0.01412 -0.01412 0.73626 D49 -1.29075 -0.00015 0.00000 0.01099 0.01101 -1.27974 Item Value Threshold Converged? Maximum Force 0.011726 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.080942 0.001800 NO RMS Displacement 0.020398 0.001200 NO Predicted change in Energy=-2.847912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017798 0.011606 -0.002431 2 6 0 0.000819 -0.013264 1.531329 3 6 0 1.443798 -0.000789 2.058453 4 6 0 2.325377 1.008132 1.348335 5 6 0 1.954625 1.577664 0.192747 6 6 0 0.656275 1.287501 -0.525522 7 1 0 0.838343 1.205054 -1.606355 8 1 0 -0.028105 2.142530 -0.404131 9 1 0 2.618966 2.305946 -0.272651 10 6 0 3.647769 1.310458 2.008034 11 1 0 4.240368 2.024622 1.426906 12 1 0 3.506183 1.729587 3.014018 13 1 0 4.247483 0.397274 2.129223 14 1 0 1.447692 0.203880 3.138979 15 1 0 1.889284 -1.002492 1.946578 16 1 0 -0.527249 0.873909 1.907685 17 1 0 -0.537322 -0.886906 1.920919 18 1 0 0.528975 -0.863471 -0.380050 19 1 0 -1.042550 -0.065899 -0.387742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534075 0.000000 3 C 2.526591 1.536295 0.000000 4 C 2.882378 2.545644 1.516368 0.000000 5 C 2.526081 2.853105 2.496661 1.340600 0.000000 6 C 1.534897 2.520367 2.992793 2.524933 1.511891 7 H 2.174826 3.468546 3.905311 3.313645 2.149812 8 H 2.168480 2.897290 3.581150 3.145930 2.146289 9 H 3.505644 3.935450 3.483689 2.097167 1.090109 10 C 4.377827 3.908930 2.565034 1.508418 2.496678 11 H 4.922115 4.705067 3.510263 2.169474 2.635819 12 H 4.946602 4.186105 2.856701 2.165479 3.223350 13 H 4.783860 4.308152 2.832687 2.162736 3.224975 14 H 3.471756 2.173736 1.099746 2.150246 3.290068 15 H 2.909294 2.171935 1.101990 2.142587 3.120480 16 H 2.156768 1.098897 2.161678 2.910045 3.097737 17 H 2.185521 1.097555 2.174616 3.480527 3.907746 18 H 1.098779 2.157585 2.743614 3.117254 2.884392 19 H 1.097538 2.185000 3.488558 3.938330 3.467178 6 7 8 9 10 6 C 0.000000 7 H 1.099158 0.000000 8 H 1.101901 1.753550 0.000000 9 H 2.225607 2.482206 2.655368 0.000000 10 C 3.920264 4.579060 4.474700 2.692760 0.000000 11 H 4.147414 4.630997 4.646123 2.365709 1.094949 12 H 4.565715 5.361003 4.934112 3.452758 1.098963 13 H 4.553784 5.121454 5.267301 3.473341 1.099204 14 H 3.902453 4.887930 4.299997 4.174899 2.709962 15 H 3.588266 4.312896 4.369597 4.050083 2.906163 16 H 2.737203 3.784571 2.683847 4.086962 4.198978 17 H 3.483933 4.325553 3.852614 4.996819 4.727683 18 H 2.159641 2.424527 3.057280 3.798000 4.489520 19 H 2.176392 2.576451 2.430334 4.364126 5.443638 11 12 13 14 15 11 H 0.000000 12 H 1.773414 0.000000 13 H 1.772445 1.762795 0.000000 14 H 3.747711 2.565304 2.982590 0.000000 15 H 3.867955 3.349335 2.748419 1.752757 0.000000 16 H 4.928028 4.269043 4.803574 2.421862 3.059742 17 H 5.616704 4.938708 4.958515 2.571724 2.429493 18 H 5.037917 5.206478 4.659746 3.790362 2.698697 19 H 5.964264 5.957073 5.876572 4.325720 3.862889 16 17 18 19 16 H 0.000000 17 H 1.760893 0.000000 18 H 3.060690 2.536138 0.000000 19 H 2.533330 2.501844 1.762348 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848660 -0.016735 0.352520 2 6 0 1.156428 -1.215503 -0.308660 3 6 0 -0.329125 -1.268251 0.079349 4 6 0 -1.010423 0.084178 0.001000 5 6 0 -0.308224 1.222833 -0.086123 6 6 0 1.201702 1.296512 -0.108711 7 1 0 1.543884 2.130044 0.520800 8 1 0 1.541157 1.536402 -1.129206 9 1 0 -0.845201 2.169253 -0.151570 10 6 0 -2.517934 0.068803 0.050996 11 1 0 -2.938115 1.079349 0.016957 12 1 0 -2.940069 -0.500344 -0.788999 13 1 0 -2.878485 -0.413505 0.970578 14 1 0 -0.860435 -1.985263 -0.563337 15 1 0 -0.432074 -1.658860 1.104633 16 1 0 1.239836 -1.116701 -1.399923 17 1 0 1.651704 -2.157566 -0.040618 18 1 0 1.746823 -0.102977 1.443166 19 1 0 2.924469 -0.010859 0.135292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4704407 2.2447211 1.6062023 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5727354529 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.19D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000365 -0.000303 0.001551 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) = -273.967964691 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000355975 -0.001125364 0.000214399 2 6 -0.000492096 0.000745897 -0.000088167 3 6 -0.000750855 0.000006869 -0.000832788 4 6 0.000933926 -0.000168759 -0.000146722 5 6 -0.001101372 0.000006401 0.000305025 6 6 0.000785169 0.000137422 0.000901816 7 1 0.000071774 0.000167278 0.000246505 8 1 0.000042476 0.000437106 -0.000599862 9 1 0.000114158 0.000151313 -0.000154761 10 6 -0.000317943 0.000560673 -0.000884704 11 1 -0.000130851 0.000036356 -0.000306537 12 1 -0.000077512 -0.000377996 0.000266399 13 1 -0.000055290 -0.000176707 0.000466413 14 1 0.000206314 -0.000165983 -0.000051296 15 1 0.000258707 -0.000208934 0.000615133 16 1 -0.000289683 0.000090025 0.000241590 17 1 0.000407280 -0.000008507 -0.000594537 18 1 -0.000141009 -0.000448475 -0.000220958 19 1 0.000180833 0.000341385 0.000623050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125364 RMS 0.000453201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050753 RMS 0.000244796 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-03 DEPred=-2.85D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2163D-01 Trust test= 9.73D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00598 0.00646 0.01102 0.01231 Eigenvalues --- 0.01636 0.02931 0.03005 0.04090 0.04319 Eigenvalues --- 0.04917 0.05271 0.05734 0.05935 0.07000 Eigenvalues --- 0.07131 0.07396 0.07968 0.08032 0.09368 Eigenvalues --- 0.09413 0.09495 0.11861 0.12180 0.15907 Eigenvalues --- 0.16000 0.16000 0.16046 0.18621 0.19105 Eigenvalues --- 0.23154 0.25004 0.28069 0.28135 0.28422 Eigenvalues --- 0.30531 0.31106 0.31393 0.31754 0.31905 Eigenvalues --- 0.31920 0.31966 0.31990 0.32025 0.32042 Eigenvalues --- 0.32142 0.32222 0.32229 0.32846 0.33552 Eigenvalues --- 0.54322 RFO step: Lambda=-8.40414305D-05 EMin= 5.13560223D-03 Quartic linear search produced a step of 0.00517. Iteration 1 RMS(Cart)= 0.00615698 RMS(Int)= 0.00003043 Iteration 2 RMS(Cart)= 0.00003069 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89898 -0.00067 0.00002 -0.00196 -0.00194 2.89704 R2 2.90053 0.00053 0.00001 0.00217 0.00218 2.90271 R3 2.07639 0.00036 -0.00017 0.00104 0.00086 2.07725 R4 2.07405 -0.00041 -0.00019 -0.00141 -0.00160 2.07245 R5 2.90318 -0.00007 0.00002 -0.00010 -0.00008 2.90310 R6 2.07661 0.00029 -0.00017 0.00082 0.00065 2.07726 R7 2.07408 -0.00040 -0.00019 -0.00139 -0.00157 2.07251 R8 2.86552 0.00021 0.00006 0.00042 0.00048 2.86600 R9 2.07822 -0.00008 -0.00015 -0.00035 -0.00050 2.07772 R10 2.08246 0.00023 -0.00013 0.00065 0.00052 2.08298 R11 2.53337 -0.00045 -0.00003 -0.00103 -0.00106 2.53230 R12 2.85050 -0.00070 -0.00001 -0.00225 -0.00225 2.84824 R13 2.85706 -0.00105 0.00006 -0.00341 -0.00336 2.85370 R14 2.06001 0.00024 -0.00013 0.00064 0.00051 2.06052 R15 2.07711 -0.00024 -0.00016 -0.00086 -0.00103 2.07608 R16 2.08229 0.00025 -0.00013 0.00070 0.00056 2.08286 R17 2.06915 0.00012 -0.00018 0.00025 0.00007 2.06922 R18 2.07674 0.00011 -0.00014 0.00025 0.00011 2.07685 R19 2.07719 0.00017 -0.00014 0.00044 0.00030 2.07749 A1 1.92717 -0.00016 0.00008 0.00097 0.00103 1.92820 A2 1.90144 0.00014 -0.00002 0.00300 0.00297 1.90441 A3 1.94033 -0.00028 0.00004 -0.00640 -0.00637 1.93397 A4 1.90325 0.00019 -0.00009 0.00424 0.00414 1.90739 A5 1.92741 0.00010 0.00003 -0.00231 -0.00229 1.92512 A6 1.86265 0.00002 -0.00005 0.00079 0.00075 1.86340 A7 1.93297 -0.00016 0.00007 0.00039 0.00046 1.93343 A8 1.90022 0.00021 -0.00002 0.00362 0.00360 1.90382 A9 1.94104 -0.00028 0.00005 -0.00595 -0.00591 1.93513 A10 1.90423 0.00008 -0.00008 0.00293 0.00285 1.90708 A11 1.92325 0.00011 0.00001 -0.00218 -0.00218 1.92106 A12 1.86026 0.00005 -0.00005 0.00148 0.00144 1.86170 A13 1.97228 -0.00007 0.00003 0.00098 0.00101 1.97329 A14 1.91979 0.00011 0.00010 -0.00026 -0.00017 1.91963 A15 1.91504 0.00025 -0.00004 0.00353 0.00348 1.91852 A16 1.91159 -0.00006 -0.00000 -0.00190 -0.00191 1.90968 A17 1.89889 0.00004 0.00009 0.00202 0.00210 1.90098 A18 1.84158 -0.00029 -0.00019 -0.00472 -0.00491 1.83667 A19 2.12416 -0.00007 -0.00003 -0.00045 -0.00049 2.12367 A20 2.02442 0.00038 -0.00000 0.00169 0.00168 2.02610 A21 2.13447 -0.00032 0.00003 -0.00110 -0.00108 2.13338 A22 2.17181 0.00012 0.00006 0.00059 0.00063 2.17244 A23 2.07521 0.00000 -0.00006 0.00009 0.00003 2.07523 A24 2.03616 -0.00012 0.00000 -0.00064 -0.00064 2.03551 A25 1.95494 0.00006 0.00001 0.00205 0.00205 1.95699 A26 1.92358 0.00009 0.00010 -0.00050 -0.00040 1.92317 A27 1.91210 0.00031 -0.00009 0.00438 0.00429 1.91639 A28 1.91698 -0.00015 0.00004 -0.00307 -0.00303 1.91395 A29 1.90933 -0.00010 0.00012 0.00082 0.00093 1.91026 A30 1.84358 -0.00023 -0.00018 -0.00399 -0.00417 1.83941 A31 1.95312 -0.00030 -0.00007 -0.00090 -0.00097 1.95215 A32 1.94318 -0.00011 0.00010 -0.00114 -0.00104 1.94214 A33 1.93908 0.00011 0.00010 0.00025 0.00035 1.93943 A34 1.88263 0.00037 0.00002 0.00324 0.00326 1.88589 A35 1.88083 0.00026 0.00001 0.00258 0.00259 1.88342 A36 1.86107 -0.00031 -0.00017 -0.00398 -0.00415 1.85692 D1 -1.06329 -0.00018 0.00020 0.00405 0.00425 -1.05904 D2 1.03043 -0.00004 0.00014 0.01020 0.01034 1.04077 D3 3.07504 -0.00001 0.00010 0.01075 0.01084 3.08589 D4 1.02645 0.00005 0.00012 0.01172 0.01184 1.03829 D5 3.12017 0.00019 0.00006 0.01787 0.01794 3.13811 D6 -1.11840 0.00022 0.00002 0.01842 0.01843 -1.09997 D7 3.07431 -0.00000 0.00008 0.01077 0.01084 3.08515 D8 -1.11516 0.00013 0.00002 0.01692 0.01694 -1.09822 D9 0.92946 0.00016 -0.00002 0.01747 0.01743 0.94689 D10 0.78758 0.00021 -0.00019 -0.00688 -0.00707 0.78052 D11 2.92742 0.00012 -0.00007 -0.00975 -0.00982 2.91761 D12 -1.33443 0.00007 -0.00029 -0.01232 -0.01261 -1.34704 D13 -1.30106 0.00001 -0.00016 -0.01380 -0.01397 -1.31503 D14 0.83878 -0.00008 -0.00003 -0.01668 -0.01672 0.82206 D15 2.86011 -0.00013 -0.00025 -0.01925 -0.01951 2.84060 D16 2.94069 -0.00019 -0.00007 -0.01594 -0.01601 2.92468 D17 -1.20265 -0.00027 0.00006 -0.01882 -0.01876 -1.22142 D18 0.81868 -0.00032 -0.00016 -0.02139 -0.02155 0.79713 D19 0.78254 0.00023 -0.00014 -0.00180 -0.00194 0.78059 D20 2.92482 0.00019 -0.00005 -0.00377 -0.00382 2.92100 D21 -1.33992 0.00004 -0.00025 -0.00760 -0.00785 -1.34777 D22 -1.30878 0.00001 -0.00011 -0.00838 -0.00850 -1.31728 D23 0.83350 -0.00002 -0.00003 -0.01035 -0.01038 0.82313 D24 2.85195 -0.00017 -0.00022 -0.01417 -0.01440 2.83755 D25 2.93767 -0.00016 -0.00002 -0.01063 -0.01065 2.92702 D26 -1.20323 -0.00020 0.00007 -0.01260 -0.01253 -1.21576 D27 0.81521 -0.00034 -0.00013 -0.01642 -0.01655 0.79866 D28 -0.25670 0.00000 0.00006 0.00511 0.00517 -0.25153 D29 2.90253 -0.00008 -0.00000 -0.00309 -0.00310 2.89943 D30 -2.40355 -0.00005 -0.00009 0.00617 0.00608 -2.39747 D31 0.75569 -0.00014 -0.00015 -0.00203 -0.00219 0.75350 D32 1.87483 0.00030 0.00009 0.01171 0.01180 1.88663 D33 -1.24912 0.00022 0.00003 0.00351 0.00353 -1.24559 D34 -0.00587 -0.00008 -0.00004 -0.00996 -0.01000 -0.01587 D35 3.12945 0.00003 -0.00001 -0.00173 -0.00174 3.12771 D36 3.11696 0.00001 0.00002 -0.00121 -0.00119 3.11577 D37 -0.03091 0.00013 0.00005 0.00702 0.00707 -0.02384 D38 3.11472 0.00002 0.00001 -0.00016 -0.00016 3.11456 D39 -1.06006 0.00021 0.00006 0.00256 0.00262 -1.05744 D40 1.01149 -0.00019 -0.00002 -0.00302 -0.00304 1.00845 D41 -0.00911 -0.00007 -0.00006 -0.00843 -0.00848 -0.01760 D42 2.09929 0.00012 -0.00000 -0.00570 -0.00570 2.09358 D43 -2.11235 -0.00027 -0.00008 -0.01128 -0.01136 -2.12371 D44 -0.26790 0.00005 0.00011 0.01081 0.01092 -0.25698 D45 -2.41148 -0.00000 -0.00004 0.01223 0.01219 -2.39929 D46 1.85571 0.00042 0.00009 0.01829 0.01837 1.87408 D47 2.87984 -0.00006 0.00008 0.00275 0.00283 2.88268 D48 0.73626 -0.00011 -0.00007 0.00417 0.00410 0.74036 D49 -1.27974 0.00030 0.00006 0.01023 0.01028 -1.26946 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.023474 0.001800 NO RMS Displacement 0.006158 0.001200 NO Predicted change in Energy=-4.255712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019330 0.012735 -0.001220 2 6 0 0.001235 -0.014466 1.531450 3 6 0 1.444597 -0.002098 2.057406 4 6 0 2.327120 1.006218 1.347055 5 6 0 1.953752 1.579823 0.194982 6 6 0 0.659052 1.287368 -0.525204 7 1 0 0.847644 1.200441 -1.604013 8 1 0 -0.023737 2.145669 -0.415837 9 1 0 2.617881 2.308785 -0.270286 10 6 0 3.647546 1.311923 2.006413 11 1 0 4.238833 2.025418 1.423067 12 1 0 3.503533 1.730878 3.012189 13 1 0 4.247583 0.399540 2.133342 14 1 0 1.449322 0.204740 3.137246 15 1 0 1.891178 -1.004375 1.952543 16 1 0 -0.531677 0.867709 1.913684 17 1 0 -0.531147 -0.893736 1.913881 18 1 0 0.516553 -0.867362 -0.384076 19 1 0 -1.047003 -0.053872 -0.378299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533049 0.000000 3 C 2.526113 1.536255 0.000000 4 C 2.882826 2.546673 1.516624 0.000000 5 C 2.527314 2.853109 2.496065 1.340037 0.000000 6 C 1.536051 2.521372 2.991601 2.523262 1.510114 7 H 2.175141 3.467497 3.899801 3.306869 2.145644 8 H 2.172863 2.908390 3.589685 3.151614 2.145634 9 H 3.507011 3.935808 3.483522 2.096906 1.090379 10 C 4.377723 3.909026 2.565586 1.507226 2.494391 11 H 4.920513 4.704266 3.510123 2.167762 2.632175 12 H 4.944008 4.183887 2.855527 2.163735 3.218897 13 H 4.786703 4.308730 2.832633 2.162055 3.226758 14 H 3.470414 2.173382 1.099481 2.148879 3.286674 15 H 2.915775 2.174655 1.102266 2.144562 3.125863 16 H 2.158782 1.099241 2.163997 2.917701 3.104578 17 H 2.179738 1.096723 2.172368 3.478622 3.904848 18 H 1.099236 2.159218 2.751505 3.128142 2.896474 19 H 1.096693 2.178875 3.484739 3.935142 3.464411 6 7 8 9 10 6 C 0.000000 7 H 1.098614 0.000000 8 H 1.102199 1.750578 0.000000 9 H 2.223800 2.478103 2.650649 0.000000 10 C 3.916731 4.570236 4.476689 2.690223 0.000000 11 H 4.141897 4.619953 4.643871 2.361191 1.094984 12 H 4.560803 5.352050 4.936097 3.448623 1.099022 13 H 4.553423 5.115550 5.271760 3.475424 1.099363 14 H 3.900019 4.881903 4.308307 4.171788 2.708658 15 H 3.592972 4.312687 4.381655 4.055379 2.907399 16 H 2.746293 3.793077 2.705153 4.094648 4.203788 17 H 3.481799 4.319980 3.863034 4.994308 4.725989 18 H 2.164043 2.423567 3.061254 3.810044 4.501870 19 H 2.175116 2.581737 2.426203 4.361787 5.439764 11 12 13 14 15 11 H 0.000000 12 H 1.775593 0.000000 13 H 1.774274 1.760241 0.000000 14 H 3.746286 2.562132 2.979269 0.000000 15 H 3.869300 3.347260 2.748875 1.749491 0.000000 16 H 4.933434 4.270210 4.807158 2.420948 3.062097 17 H 5.613829 4.936955 4.955501 2.574010 2.425159 18 H 5.048694 5.216083 4.675790 3.797258 2.714434 19 H 5.958895 5.948791 5.877632 4.319441 3.869003 16 17 18 19 16 H 0.000000 17 H 1.761445 0.000000 18 H 3.064141 2.525664 0.000000 19 H 2.523501 2.495109 1.762528 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849444 -0.015545 0.350350 2 6 0 1.158066 -1.214514 -0.308974 3 6 0 -0.327223 -1.268589 0.079708 4 6 0 -1.010771 0.083129 0.003772 5 6 0 -0.310230 1.221776 -0.088010 6 6 0 1.197831 1.298378 -0.106220 7 1 0 1.533457 2.129041 0.529632 8 1 0 1.540213 1.551394 -1.122882 9 1 0 -0.848414 2.167843 -0.153142 10 6 0 -2.517197 0.067594 0.050366 11 1 0 -2.936359 1.078666 0.018333 12 1 0 -2.936366 -0.501703 -0.791090 13 1 0 -2.880189 -0.420047 0.966358 14 1 0 -0.858541 -1.983575 -0.564772 15 1 0 -0.433641 -1.665929 1.102345 16 1 0 1.244132 -1.123083 -1.401019 17 1 0 1.654006 -2.152606 -0.031794 18 1 0 1.760598 -0.104566 1.442367 19 1 0 2.921588 -0.008812 0.119704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4696318 2.2457816 1.6062823 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5978247879 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.17D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000339 -0.000039 -0.000585 Ang= -0.08 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) = -273.968012966 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053023 0.000100052 -0.000023768 2 6 0.000222960 0.000067497 0.000024853 3 6 -0.000178132 0.000157917 -0.000334181 4 6 0.000227145 -0.000172566 0.000298986 5 6 -0.000417052 -0.000064318 -0.000130179 6 6 0.000295461 -0.000067374 0.000355310 7 1 0.000046864 -0.000059742 -0.000238162 8 1 -0.000081182 0.000036110 -0.000141590 9 1 -0.000015136 0.000143808 -0.000012150 10 6 -0.000035979 0.000081848 -0.000275555 11 1 -0.000006480 -0.000024547 -0.000027525 12 1 -0.000011610 0.000010085 0.000147050 13 1 0.000077254 -0.000089214 0.000108657 14 1 0.000062834 0.000060085 0.000207909 15 1 0.000015463 -0.000072460 0.000078382 16 1 0.000046077 -0.000052047 -0.000042301 17 1 -0.000066690 -0.000199377 -0.000000222 18 1 -0.000034567 0.000084968 0.000027738 19 1 -0.000200251 0.000059276 -0.000023254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417052 RMS 0.000146985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257733 RMS 0.000070601 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.83D-05 DEPred=-4.26D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 8.4853D-01 2.4511D-01 Trust test= 1.13D+00 RLast= 8.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00452 0.00523 0.00646 0.01081 0.01225 Eigenvalues --- 0.01660 0.02928 0.03012 0.04076 0.04514 Eigenvalues --- 0.04912 0.05168 0.05721 0.06081 0.06998 Eigenvalues --- 0.07094 0.07412 0.07994 0.08017 0.09425 Eigenvalues --- 0.09494 0.09523 0.11919 0.12185 0.15827 Eigenvalues --- 0.16000 0.16013 0.16063 0.18655 0.19167 Eigenvalues --- 0.23108 0.24981 0.28120 0.28209 0.28543 Eigenvalues --- 0.30696 0.31106 0.31437 0.31905 0.31908 Eigenvalues --- 0.31920 0.31988 0.32021 0.32042 0.32131 Eigenvalues --- 0.32192 0.32228 0.32605 0.33375 0.33510 Eigenvalues --- 0.54884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.84098696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45487 -0.45487 Iteration 1 RMS(Cart)= 0.00359111 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89704 0.00002 -0.00088 0.00104 0.00016 2.89720 R2 2.90271 -0.00010 0.00099 -0.00097 0.00002 2.90273 R3 2.07725 -0.00009 0.00039 -0.00067 -0.00028 2.07698 R4 2.07245 0.00019 -0.00073 0.00128 0.00055 2.07300 R5 2.90310 -0.00004 -0.00003 -0.00015 -0.00018 2.90292 R6 2.07726 -0.00008 0.00030 -0.00054 -0.00024 2.07702 R7 2.07251 0.00019 -0.00072 0.00127 0.00055 2.07306 R8 2.86600 -0.00006 0.00022 -0.00063 -0.00041 2.86560 R9 2.07772 0.00022 -0.00023 0.00096 0.00073 2.07845 R10 2.08298 0.00007 0.00024 0.00004 0.00028 2.08326 R11 2.53230 0.00026 -0.00048 0.00080 0.00031 2.53262 R12 2.84824 -0.00000 -0.00102 0.00080 -0.00022 2.84803 R13 2.85370 -0.00019 -0.00153 0.00052 -0.00101 2.85270 R14 2.06052 0.00009 0.00023 0.00013 0.00036 2.06088 R15 2.07608 0.00025 -0.00047 0.00127 0.00080 2.07688 R16 2.08286 0.00006 0.00026 0.00002 0.00028 2.08314 R17 2.06922 -0.00001 0.00003 -0.00005 -0.00002 2.06920 R18 2.07685 0.00014 0.00005 0.00046 0.00051 2.07736 R19 2.07749 0.00013 0.00014 0.00035 0.00049 2.07798 A1 1.92820 0.00002 0.00047 0.00130 0.00175 1.92994 A2 1.90441 -0.00005 0.00135 -0.00164 -0.00029 1.90412 A3 1.93397 0.00003 -0.00290 0.00197 -0.00092 1.93304 A4 1.90739 -0.00002 0.00188 -0.00221 -0.00033 1.90706 A5 1.92512 -0.00001 -0.00104 0.00046 -0.00059 1.92453 A6 1.86340 0.00003 0.00034 -0.00002 0.00032 1.86372 A7 1.93343 0.00007 0.00021 0.00153 0.00173 1.93516 A8 1.90382 -0.00005 0.00164 -0.00183 -0.00020 1.90362 A9 1.93513 -0.00004 -0.00269 0.00128 -0.00141 1.93373 A10 1.90708 -0.00003 0.00129 -0.00153 -0.00024 1.90684 A11 1.92106 0.00000 -0.00099 0.00068 -0.00032 1.92075 A12 1.86170 0.00004 0.00065 -0.00027 0.00038 1.86208 A13 1.97329 0.00001 0.00046 0.00013 0.00059 1.97388 A14 1.91963 0.00005 -0.00008 0.00023 0.00016 1.91978 A15 1.91852 -0.00001 0.00158 -0.00107 0.00051 1.91903 A16 1.90968 -0.00003 -0.00087 -0.00016 -0.00103 1.90865 A17 1.90098 0.00001 0.00095 -0.00022 0.00072 1.90171 A18 1.83667 -0.00003 -0.00223 0.00116 -0.00107 1.83560 A19 2.12367 -0.00013 -0.00022 -0.00028 -0.00051 2.12316 A20 2.02610 0.00011 0.00076 -0.00015 0.00061 2.02671 A21 2.13338 0.00002 -0.00049 0.00041 -0.00009 2.13329 A22 2.17244 0.00011 0.00029 0.00085 0.00112 2.17355 A23 2.07523 -0.00002 0.00001 -0.00028 -0.00026 2.07497 A24 2.03551 -0.00009 -0.00029 -0.00057 -0.00086 2.03466 A25 1.95699 -0.00001 0.00093 0.00040 0.00132 1.95831 A26 1.92317 -0.00000 -0.00018 -0.00052 -0.00069 1.92248 A27 1.91639 -0.00002 0.00195 -0.00173 0.00022 1.91661 A28 1.91395 0.00004 -0.00138 0.00074 -0.00064 1.91331 A29 1.91026 0.00003 0.00042 0.00046 0.00088 1.91114 A30 1.83941 -0.00003 -0.00190 0.00066 -0.00124 1.83817 A31 1.95215 -0.00003 -0.00044 0.00030 -0.00014 1.95201 A32 1.94214 -0.00001 -0.00047 0.00024 -0.00024 1.94191 A33 1.93943 0.00007 0.00016 0.00036 0.00051 1.93994 A34 1.88589 0.00003 0.00148 -0.00084 0.00064 1.88654 A35 1.88342 -0.00000 0.00118 -0.00077 0.00040 1.88382 A36 1.85692 -0.00007 -0.00189 0.00068 -0.00121 1.85571 D1 -1.05904 0.00005 0.00193 0.00372 0.00565 -1.05339 D2 1.04077 0.00002 0.00471 0.00160 0.00630 1.04708 D3 3.08589 0.00002 0.00493 0.00090 0.00583 3.09171 D4 1.03829 0.00001 0.00539 0.00076 0.00614 1.04444 D5 3.13811 -0.00001 0.00816 -0.00136 0.00680 -3.13828 D6 -1.09997 -0.00002 0.00839 -0.00206 0.00632 -1.09364 D7 3.08515 0.00003 0.00493 0.00089 0.00582 3.09097 D8 -1.09822 0.00001 0.00770 -0.00122 0.00648 -1.09174 D9 0.94689 0.00000 0.00793 -0.00192 0.00600 0.95289 D10 0.78052 -0.00009 -0.00321 -0.00449 -0.00770 0.77282 D11 2.91761 -0.00005 -0.00447 -0.00363 -0.00810 2.90951 D12 -1.34704 -0.00010 -0.00573 -0.00413 -0.00987 -1.35691 D13 -1.31503 -0.00003 -0.00635 -0.00187 -0.00822 -1.32325 D14 0.82206 0.00001 -0.00760 -0.00101 -0.00862 0.81344 D15 2.84060 -0.00005 -0.00887 -0.00152 -0.01039 2.83021 D16 2.92468 -0.00005 -0.00728 -0.00080 -0.00808 2.91660 D17 -1.22142 -0.00001 -0.00853 0.00006 -0.00848 -1.22989 D18 0.79713 -0.00006 -0.00980 -0.00045 -0.01025 0.78688 D19 0.78059 -0.00004 -0.00088 -0.00130 -0.00219 0.77841 D20 2.92100 -0.00003 -0.00174 -0.00125 -0.00299 2.91801 D21 -1.34777 -0.00005 -0.00357 -0.00032 -0.00390 -1.35167 D22 -1.31728 -0.00000 -0.00386 0.00100 -0.00287 -1.32015 D23 0.82313 -0.00000 -0.00472 0.00105 -0.00367 0.81945 D24 2.83755 -0.00001 -0.00655 0.00197 -0.00458 2.83296 D25 2.92702 -0.00003 -0.00484 0.00183 -0.00301 2.92401 D26 -1.21576 -0.00003 -0.00570 0.00188 -0.00381 -1.21957 D27 0.79866 -0.00004 -0.00753 0.00281 -0.00472 0.79394 D28 -0.25153 0.00003 0.00235 -0.00090 0.00144 -0.25009 D29 2.89943 0.00002 -0.00141 0.00099 -0.00042 2.89901 D30 -2.39747 -0.00002 0.00277 -0.00117 0.00159 -2.39588 D31 0.75350 -0.00002 -0.00099 0.00072 -0.00028 0.75322 D32 1.88663 0.00003 0.00537 -0.00235 0.00302 1.88966 D33 -1.24559 0.00002 0.00161 -0.00045 0.00116 -1.24443 D34 -0.01587 -0.00003 -0.00455 0.00054 -0.00401 -0.01987 D35 3.12771 -0.00003 -0.00079 -0.00182 -0.00261 3.12509 D36 3.11577 -0.00002 -0.00054 -0.00148 -0.00202 3.11375 D37 -0.02384 -0.00003 0.00321 -0.00384 -0.00063 -0.02447 D38 3.11456 -0.00001 -0.00007 -0.00279 -0.00286 3.11170 D39 -1.05744 0.00001 0.00119 -0.00349 -0.00230 -1.05974 D40 1.00845 -0.00005 -0.00138 -0.00226 -0.00364 1.00481 D41 -0.01760 -0.00002 -0.00386 -0.00088 -0.00474 -0.02234 D42 2.09358 0.00000 -0.00259 -0.00158 -0.00418 2.08940 D43 -2.12371 -0.00005 -0.00517 -0.00035 -0.00551 -2.12923 D44 -0.25698 0.00004 0.00497 0.00209 0.00706 -0.24992 D45 -2.39929 0.00003 0.00554 0.00195 0.00749 -2.39180 D46 1.87408 0.00003 0.00836 0.00049 0.00884 1.88292 D47 2.88268 0.00005 0.00129 0.00440 0.00569 2.88837 D48 0.74036 0.00004 0.00187 0.00426 0.00613 0.74649 D49 -1.26946 0.00004 0.00468 0.00280 0.00748 -1.26198 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.014570 0.001800 NO RMS Displacement 0.003591 0.001200 NO Predicted change in Energy=-4.938123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021682 0.014566 -0.000948 2 6 0 0.002118 -0.016111 1.531695 3 6 0 1.445559 -0.002900 2.057139 4 6 0 2.327722 1.005815 1.347368 5 6 0 1.952925 1.580725 0.196215 6 6 0 0.660401 1.286739 -0.526136 7 1 0 0.852609 1.195677 -1.604397 8 1 0 -0.022191 2.146224 -0.423547 9 1 0 2.615748 2.312000 -0.267733 10 6 0 3.647867 1.312616 2.006512 11 1 0 4.239639 2.024319 1.421493 12 1 0 3.503278 1.733813 3.011565 13 1 0 4.247652 0.400271 2.137093 14 1 0 1.450727 0.204534 3.137258 15 1 0 1.892740 -1.005218 1.953694 16 1 0 -0.531842 0.864016 1.916812 17 1 0 -0.528477 -0.897803 1.911868 18 1 0 0.509219 -0.867158 -0.386567 19 1 0 -1.051076 -0.046787 -0.375060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533135 0.000000 3 C 2.527612 1.536160 0.000000 4 C 2.884480 2.546908 1.516408 0.000000 5 C 2.528003 2.852900 2.495661 1.340204 0.000000 6 C 1.536061 2.522979 2.992148 2.523667 1.509582 7 H 2.174962 3.467974 3.898080 3.305287 2.145033 8 H 2.173144 2.915348 3.595390 3.155751 2.145921 9 H 3.507907 3.935619 3.483265 2.097052 1.090571 10 C 4.379545 3.909277 2.565795 1.507110 2.494370 11 H 4.921515 4.704475 3.510064 2.167550 2.631947 12 H 4.945340 4.184539 2.856800 2.163670 3.217642 13 H 4.790324 4.308647 2.832078 2.162518 3.228971 14 H 3.471659 2.173703 1.099870 2.148227 3.285702 15 H 2.919863 2.175056 1.102412 2.145016 3.127212 16 H 2.158618 1.099114 2.163643 2.919157 3.106154 17 H 2.179019 1.097016 2.172274 3.478548 3.904346 18 H 1.099088 2.158972 2.755970 3.133928 2.901043 19 H 1.096985 2.178503 3.485787 3.935861 3.463982 6 7 8 9 10 6 C 0.000000 7 H 1.099038 0.000000 8 H 1.102348 1.750206 0.000000 9 H 2.222906 2.478206 2.647732 0.000000 10 C 3.916622 4.567911 4.479890 2.690024 0.000000 11 H 4.141042 4.616778 4.645668 2.360777 1.094972 12 H 4.560389 5.350023 4.939535 3.446129 1.099293 13 H 4.554886 5.114464 5.276059 3.478650 1.099622 14 H 3.900800 4.880923 4.314972 4.170450 2.708109 15 H 3.594619 4.311129 4.387462 4.057267 2.907854 16 H 2.751024 3.798107 2.716814 4.095878 4.204671 17 H 3.482746 4.319048 3.869960 4.993961 4.726178 18 H 2.163702 2.419983 3.060103 3.815577 4.508808 19 H 2.174918 2.584377 2.422860 4.361306 5.440581 11 12 13 14 15 11 H 0.000000 12 H 1.776218 0.000000 13 H 1.774734 1.759867 0.000000 14 H 3.746131 2.562705 2.976816 0.000000 15 H 3.869014 3.348913 2.748572 1.749200 0.000000 16 H 4.935451 4.270507 4.806990 2.419708 3.061699 17 H 5.613751 4.938602 4.954506 2.575651 2.423959 18 H 5.054281 5.222713 4.685202 3.801618 2.722134 19 H 5.958922 5.948269 5.881097 4.319556 3.873983 16 17 18 19 16 H 0.000000 17 H 1.761829 0.000000 18 H 3.063711 2.522014 0.000000 19 H 2.520286 2.495472 1.762856 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851079 -0.015600 0.347575 2 6 0 1.157510 -1.215389 -0.308145 3 6 0 -0.327783 -1.268569 0.080269 4 6 0 -1.011212 0.082968 0.004351 5 6 0 -0.310017 1.221283 -0.088987 6 6 0 1.197485 1.299014 -0.104188 7 1 0 1.530868 2.127340 0.536605 8 1 0 1.542358 1.558490 -1.118538 9 1 0 -0.848086 2.167465 -0.156556 10 6 0 -2.517553 0.068333 0.050208 11 1 0 -2.935854 1.079837 0.021084 12 1 0 -2.936579 -0.498756 -0.793161 13 1 0 -2.881925 -0.422592 0.964207 14 1 0 -0.859900 -1.982927 -0.564911 15 1 0 -0.435287 -1.667389 1.102374 16 1 0 1.243584 -1.127104 -1.400321 17 1 0 1.653383 -2.152919 -0.027801 18 1 0 1.768247 -0.105165 1.439871 19 1 0 2.922149 -0.008521 0.110650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4690690 2.2450355 1.6053704 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5594579156 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000124 -0.000069 0.000068 Ang= -0.02 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) = -273.968018214 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000028550 0.000019079 -0.000024077 2 6 0.000043105 -0.000009801 0.000037780 3 6 0.000038615 -0.000017016 -0.000060425 4 6 0.000004914 -0.000059665 0.000033368 5 6 -0.000030976 -0.000023736 -0.000053891 6 6 -0.000021550 0.000076355 0.000080547 7 1 0.000009593 -0.000052269 -0.000019912 8 1 0.000027835 0.000006728 -0.000024133 9 1 -0.000032723 0.000018916 0.000012915 10 6 -0.000007256 -0.000013418 0.000030370 11 1 0.000007662 -0.000018497 0.000027210 12 1 0.000017878 0.000038086 -0.000012701 13 1 -0.000019297 0.000024640 -0.000030142 14 1 -0.000034947 0.000010522 0.000002399 15 1 -0.000013053 0.000010843 -0.000014433 16 1 0.000006245 -0.000003020 -0.000001618 17 1 -0.000022143 0.000010866 0.000003305 18 1 -0.000010834 -0.000001302 0.000005857 19 1 0.000008381 -0.000017311 0.000007583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080547 RMS 0.000028988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050750 RMS 0.000015372 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.25D-06 DEPred=-4.94D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2188D-01 Trust test= 1.06D+00 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00390 0.00558 0.00647 0.01059 0.01230 Eigenvalues --- 0.01644 0.02927 0.03008 0.04069 0.04532 Eigenvalues --- 0.04910 0.05229 0.05717 0.06052 0.06996 Eigenvalues --- 0.07198 0.07475 0.08012 0.08026 0.09430 Eigenvalues --- 0.09534 0.09588 0.11977 0.12194 0.15905 Eigenvalues --- 0.16004 0.16044 0.16115 0.18704 0.19220 Eigenvalues --- 0.23030 0.24976 0.28152 0.28210 0.28528 Eigenvalues --- 0.30573 0.30984 0.31433 0.31881 0.31906 Eigenvalues --- 0.31920 0.31965 0.32021 0.32041 0.32103 Eigenvalues --- 0.32184 0.32226 0.32597 0.33281 0.33677 Eigenvalues --- 0.54768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.20800903D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20457 -0.24027 0.03570 Iteration 1 RMS(Cart)= 0.00095826 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 -0.00000 0.00010 -0.00016 -0.00006 2.89714 R2 2.90273 -0.00001 -0.00007 0.00008 0.00001 2.90274 R3 2.07698 -0.00001 -0.00009 0.00005 -0.00003 2.07694 R4 2.07300 -0.00001 0.00017 -0.00021 -0.00004 2.07297 R5 2.90292 -0.00004 -0.00003 -0.00019 -0.00022 2.90270 R6 2.07702 -0.00001 -0.00007 0.00004 -0.00003 2.07699 R7 2.07306 0.00000 0.00017 -0.00016 0.00001 2.07307 R8 2.86560 -0.00003 -0.00010 -0.00004 -0.00014 2.86545 R9 2.07845 0.00000 0.00017 -0.00013 0.00003 2.07849 R10 2.08326 -0.00001 0.00004 -0.00007 -0.00004 2.08322 R11 2.53262 0.00003 0.00010 -0.00002 0.00008 2.53270 R12 2.84803 0.00001 0.00004 -0.00003 0.00001 2.84803 R13 2.85270 -0.00005 -0.00009 -0.00012 -0.00021 2.85249 R14 2.06088 -0.00001 0.00006 -0.00008 -0.00003 2.06085 R15 2.07688 0.00003 0.00020 -0.00010 0.00011 2.07699 R16 2.08314 -0.00001 0.00004 -0.00007 -0.00004 2.08310 R17 2.06920 -0.00002 -0.00001 -0.00008 -0.00009 2.06911 R18 2.07736 0.00000 0.00010 -0.00008 0.00002 2.07738 R19 2.07798 -0.00003 0.00009 -0.00019 -0.00010 2.07788 A1 1.92994 0.00001 0.00032 -0.00014 0.00018 1.93012 A2 1.90412 -0.00001 -0.00016 0.00004 -0.00013 1.90400 A3 1.93304 -0.00000 0.00004 -0.00015 -0.00011 1.93293 A4 1.90706 0.00001 -0.00021 0.00028 0.00006 1.90712 A5 1.92453 0.00000 -0.00004 0.00013 0.00010 1.92463 A6 1.86372 -0.00000 0.00004 -0.00015 -0.00011 1.86361 A7 1.93516 -0.00001 0.00034 -0.00043 -0.00010 1.93506 A8 1.90362 0.00000 -0.00017 0.00020 0.00003 1.90365 A9 1.93373 -0.00000 -0.00008 0.00001 -0.00006 1.93366 A10 1.90684 0.00000 -0.00015 0.00011 -0.00004 1.90680 A11 1.92075 0.00001 0.00001 0.00020 0.00022 1.92096 A12 1.86208 -0.00001 0.00003 -0.00007 -0.00005 1.86204 A13 1.97388 0.00001 0.00008 -0.00022 -0.00014 1.97374 A14 1.91978 -0.00004 0.00004 -0.00044 -0.00040 1.91938 A15 1.91903 -0.00000 -0.00002 0.00019 0.00017 1.91920 A16 1.90865 0.00001 -0.00014 0.00012 -0.00002 1.90864 A17 1.90171 -0.00000 0.00007 0.00019 0.00027 1.90197 A18 1.83560 0.00002 -0.00004 0.00019 0.00015 1.83574 A19 2.12316 -0.00002 -0.00009 -0.00005 -0.00014 2.12302 A20 2.02671 0.00001 0.00007 0.00006 0.00012 2.02683 A21 2.13329 0.00000 0.00002 -0.00000 0.00002 2.13331 A22 2.17355 0.00001 0.00021 -0.00003 0.00017 2.17373 A23 2.07497 0.00001 -0.00005 0.00008 0.00003 2.07500 A24 2.03466 -0.00002 -0.00015 -0.00005 -0.00020 2.03446 A25 1.95831 -0.00001 0.00020 -0.00009 0.00010 1.95841 A26 1.92248 -0.00003 -0.00013 -0.00040 -0.00052 1.92196 A27 1.91661 0.00003 -0.00011 0.00059 0.00048 1.91709 A28 1.91331 0.00001 -0.00002 -0.00016 -0.00018 1.91313 A29 1.91114 -0.00001 0.00015 -0.00001 0.00013 1.91127 A30 1.83817 0.00000 -0.00010 0.00009 -0.00002 1.83816 A31 1.95201 0.00003 0.00001 0.00008 0.00009 1.95210 A32 1.94191 0.00003 -0.00001 0.00027 0.00025 1.94216 A33 1.93994 -0.00003 0.00009 -0.00024 -0.00015 1.93979 A34 1.88654 -0.00003 0.00002 -0.00022 -0.00020 1.88633 A35 1.88382 -0.00001 -0.00001 -0.00016 -0.00017 1.88366 A36 1.85571 0.00002 -0.00010 0.00026 0.00016 1.85587 D1 -1.05339 -0.00000 0.00100 -0.00097 0.00003 -1.05336 D2 1.04708 -0.00000 0.00092 -0.00098 -0.00006 1.04702 D3 3.09171 -0.00001 0.00081 -0.00094 -0.00014 3.09158 D4 1.04444 0.00001 0.00083 -0.00070 0.00014 1.04457 D5 -3.13828 0.00000 0.00075 -0.00070 0.00005 -3.13823 D6 -1.09364 -0.00000 0.00064 -0.00067 -0.00003 -1.09367 D7 3.09097 -0.00001 0.00080 -0.00094 -0.00014 3.09084 D8 -1.09174 -0.00001 0.00072 -0.00095 -0.00023 -1.09197 D9 0.95289 -0.00002 0.00061 -0.00091 -0.00030 0.95259 D10 0.77282 0.00000 -0.00132 0.00008 -0.00124 0.77157 D11 2.90951 -0.00001 -0.00131 -0.00048 -0.00179 2.90772 D12 -1.35691 -0.00000 -0.00157 -0.00026 -0.00183 -1.35873 D13 -1.32325 0.00000 -0.00118 -0.00006 -0.00124 -1.32449 D14 0.81344 -0.00001 -0.00117 -0.00061 -0.00178 0.81166 D15 2.83021 -0.00000 -0.00143 -0.00039 -0.00182 2.82839 D16 2.91660 0.00000 -0.00108 -0.00012 -0.00120 2.91540 D17 -1.22989 -0.00001 -0.00106 -0.00068 -0.00174 -1.23163 D18 0.78688 -0.00000 -0.00133 -0.00045 -0.00178 0.78509 D19 0.77841 0.00001 -0.00038 0.00140 0.00103 0.77943 D20 2.91801 0.00000 -0.00047 0.00108 0.00061 2.91862 D21 -1.35167 -0.00000 -0.00052 0.00117 0.00065 -1.35101 D22 -1.32015 0.00001 -0.00028 0.00136 0.00107 -1.31908 D23 0.81945 0.00000 -0.00038 0.00104 0.00066 0.82011 D24 2.83296 -0.00000 -0.00042 0.00112 0.00070 2.83366 D25 2.92401 0.00001 -0.00024 0.00127 0.00103 2.92504 D26 -1.21957 0.00000 -0.00033 0.00095 0.00061 -1.21896 D27 0.79394 -0.00000 -0.00038 0.00103 0.00066 0.79459 D28 -0.25009 -0.00001 0.00011 -0.00105 -0.00094 -0.25103 D29 2.89901 -0.00001 0.00002 -0.00151 -0.00149 2.89752 D30 -2.39588 0.00001 0.00011 -0.00042 -0.00031 -2.39619 D31 0.75322 0.00001 0.00002 -0.00088 -0.00086 0.75236 D32 1.88966 -0.00001 0.00020 -0.00082 -0.00062 1.88904 D33 -1.24443 -0.00001 0.00011 -0.00128 -0.00117 -1.24560 D34 -0.01987 0.00001 -0.00046 0.00011 -0.00036 -0.02023 D35 3.12509 0.00000 -0.00047 -0.00039 -0.00086 3.12423 D36 3.11375 0.00001 -0.00037 0.00060 0.00023 3.11398 D37 -0.02447 0.00000 -0.00038 0.00010 -0.00028 -0.02474 D38 3.11170 -0.00001 -0.00058 -0.00057 -0.00115 3.11055 D39 -1.05974 -0.00002 -0.00056 -0.00061 -0.00117 -1.06091 D40 1.00481 0.00001 -0.00064 -0.00026 -0.00090 1.00391 D41 -0.02234 -0.00001 -0.00067 -0.00104 -0.00170 -0.02404 D42 2.08940 -0.00002 -0.00065 -0.00107 -0.00172 2.08768 D43 -2.12923 0.00001 -0.00072 -0.00073 -0.00145 -2.13068 D44 -0.24992 -0.00000 0.00105 0.00042 0.00147 -0.24845 D45 -2.39180 0.00003 0.00110 0.00111 0.00220 -2.38960 D46 1.88292 0.00002 0.00115 0.00110 0.00225 1.88517 D47 2.88837 0.00000 0.00106 0.00090 0.00197 2.89033 D48 0.74649 0.00003 0.00111 0.00159 0.00270 0.74918 D49 -1.26198 0.00003 0.00116 0.00158 0.00274 -1.25924 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003368 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-2.594214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022064 0.014861 -0.000695 2 6 0 0.002389 -0.016004 1.531901 3 6 0 1.446009 -0.003756 2.056535 4 6 0 2.327858 1.005488 1.347287 5 6 0 1.952728 1.580796 0.196392 6 6 0 0.660576 1.286569 -0.526297 7 1 0 0.853582 1.194066 -1.604351 8 1 0 -0.021711 2.146463 -0.425329 9 1 0 2.614859 2.313085 -0.266910 10 6 0 3.647658 1.312971 2.006815 11 1 0 4.239713 2.024165 1.421552 12 1 0 3.502817 1.735088 3.011457 13 1 0 4.247405 0.400779 2.138192 14 1 0 1.451405 0.202967 3.136807 15 1 0 1.892885 -1.006096 1.952198 16 1 0 -0.530755 0.864438 1.917376 17 1 0 -0.528754 -0.897340 1.912148 18 1 0 0.508010 -0.867252 -0.386511 19 1 0 -1.051675 -0.045949 -0.374244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533102 0.000000 3 C 2.527406 1.536043 0.000000 4 C 2.884534 2.546632 1.516332 0.000000 5 C 2.528003 2.852573 2.495535 1.340247 0.000000 6 C 1.536065 2.523110 2.992133 2.523719 1.509472 7 H 2.174624 3.467690 3.897157 3.304727 2.144844 8 H 2.173486 2.916778 3.596844 3.156655 2.145909 9 H 3.508000 3.935146 3.483153 2.097096 1.090557 10 C 4.379731 3.908926 2.565833 1.507114 2.494423 11 H 4.921670 4.704188 3.510050 2.167581 2.632089 12 H 4.945404 4.184304 2.857605 2.163863 3.217323 13 H 4.790839 4.308301 2.831632 2.162375 3.229330 14 H 3.471371 2.173320 1.099887 2.148160 3.285692 15 H 2.919448 2.175065 1.102394 2.145132 3.127051 16 H 2.158599 1.099096 2.163498 2.918316 3.105261 17 H 2.178948 1.097021 2.172333 3.478514 3.904194 18 H 1.099070 2.158838 2.755711 3.134495 2.901711 19 H 1.096966 2.178379 3.485526 3.935789 3.463865 6 7 8 9 10 6 C 0.000000 7 H 1.099094 0.000000 8 H 1.102329 1.750225 0.000000 9 H 2.222665 2.478517 2.646575 0.000000 10 C 3.916633 4.567441 4.480435 2.690117 0.000000 11 H 4.141061 4.616388 4.646037 2.361044 1.094925 12 H 4.560176 5.349470 4.939941 3.445321 1.099303 13 H 4.555159 5.114095 5.276780 3.479460 1.099568 14 H 3.901017 4.880394 4.316951 4.170313 2.707862 15 H 3.594140 4.309282 4.388274 4.057419 2.908656 16 H 2.751183 3.798369 2.718636 4.094456 4.203369 17 H 3.482812 4.318634 3.871128 4.993739 4.726188 18 H 2.163737 2.419005 3.060161 3.816761 4.509853 19 H 2.174977 2.584725 2.422830 4.361196 5.440573 11 12 13 14 15 11 H 0.000000 12 H 1.776057 0.000000 13 H 1.774546 1.759938 0.000000 14 H 3.746135 2.563473 2.975564 0.000000 15 H 3.869324 3.350820 2.749120 1.749296 0.000000 16 H 4.934387 4.269045 4.805680 2.419404 3.061723 17 H 5.613747 4.938797 4.954585 2.575169 2.424411 18 H 5.055195 5.223718 4.686695 3.801202 2.721529 19 H 5.958946 5.947979 5.881510 4.319126 3.873584 16 17 18 19 16 H 0.000000 17 H 1.761787 0.000000 18 H 3.063606 2.521828 0.000000 19 H 2.520255 2.495175 1.762755 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851259 -0.015854 0.346912 2 6 0 1.157096 -1.215373 -0.308599 3 6 0 -0.327748 -1.268467 0.081077 4 6 0 -1.011202 0.082948 0.004734 5 6 0 -0.309878 1.221205 -0.088945 6 6 0 1.197512 1.299079 -0.103710 7 1 0 1.530523 2.126425 0.538637 8 1 0 1.542699 1.560348 -1.117472 9 1 0 -0.847830 2.167356 -0.157644 10 6 0 -2.517572 0.068392 0.049819 11 1 0 -2.935845 1.079881 0.021589 12 1 0 -2.936485 -0.497681 -0.794301 13 1 0 -2.882271 -0.423269 0.963227 14 1 0 -0.860035 -1.983128 -0.563658 15 1 0 -0.434548 -1.666920 1.103379 16 1 0 1.242174 -1.126730 -1.400806 17 1 0 1.653300 -2.152973 -0.029057 18 1 0 1.769379 -0.105948 1.439218 19 1 0 2.922128 -0.008941 0.109156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693064 2.2450824 1.6054027 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5642845826 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000076 -0.000032 0.000026 Ang= -0.01 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) = -273.968018562 A.U. after 7 cycles NFock= 7 Conv=0.40D-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 -0.000012777 0.000015884 0.000002150 2 6 0.000004048 -0.000021883 -0.000001932 3 6 0.000021337 -0.000009037 0.000028630 4 6 -0.000011720 0.000013205 -0.000008509 5 6 0.000007278 0.000000137 0.000015371 6 6 -0.000015292 0.000001838 -0.000011860 7 1 0.000001239 -0.000012498 -0.000005504 8 1 0.000016416 -0.000003553 0.000001537 9 1 -0.000004045 0.000006299 0.000001398 10 6 -0.000005843 -0.000016082 0.000019876 11 1 0.000011258 0.000008057 -0.000003616 12 1 -0.000003303 0.000011471 -0.000012336 13 1 -0.000000292 0.000000824 -0.000006639 14 1 0.000003107 -0.000003220 -0.000001295 15 1 -0.000011781 0.000003616 -0.000014759 16 1 0.000002549 0.000008529 0.000003677 17 1 -0.000006910 0.000005836 0.000008231 18 1 0.000004601 -0.000001860 -0.000003052 19 1 0.000000132 -0.000007564 -0.000011369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028630 RMS 0.000010212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017653 RMS 0.000005206 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.48D-07 DEPred=-2.59D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00282 0.00543 0.00627 0.01078 0.01229 Eigenvalues --- 0.01628 0.02921 0.03062 0.04069 0.04566 Eigenvalues --- 0.04911 0.05195 0.05718 0.06077 0.07007 Eigenvalues --- 0.07098 0.07515 0.08021 0.08147 0.09315 Eigenvalues --- 0.09511 0.09552 0.12020 0.12218 0.15818 Eigenvalues --- 0.15978 0.16050 0.16186 0.18728 0.19235 Eigenvalues --- 0.23178 0.24967 0.28144 0.28332 0.28639 Eigenvalues --- 0.30663 0.31346 0.31544 0.31866 0.31919 Eigenvalues --- 0.31922 0.31929 0.32021 0.32047 0.32156 Eigenvalues --- 0.32199 0.32617 0.32765 0.33424 0.33662 Eigenvalues --- 0.55056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.33387487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71856 -0.71614 -0.02897 0.02656 Iteration 1 RMS(Cart)= 0.00071807 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89714 0.00002 0.00001 0.00005 0.00005 2.89720 R2 2.90274 -0.00000 -0.00005 0.00008 0.00003 2.90277 R3 2.07694 0.00000 -0.00005 0.00006 0.00002 2.07696 R4 2.07297 0.00000 0.00002 -0.00001 0.00001 2.07297 R5 2.90270 0.00001 -0.00016 0.00013 -0.00003 2.90267 R6 2.07699 0.00001 -0.00004 0.00007 0.00003 2.07702 R7 2.07307 0.00000 0.00005 -0.00005 0.00000 2.07307 R8 2.86545 0.00001 -0.00012 0.00011 -0.00001 2.86544 R9 2.07849 -0.00000 0.00004 -0.00004 -0.00000 2.07848 R10 2.08322 -0.00001 -0.00004 0.00001 -0.00003 2.08319 R11 2.53270 -0.00001 0.00009 -0.00009 -0.00000 2.53270 R12 2.84803 0.00000 0.00006 -0.00007 -0.00001 2.84803 R13 2.85249 0.00001 -0.00006 0.00006 0.00000 2.85249 R14 2.06085 0.00000 -0.00003 0.00004 0.00000 2.06086 R15 2.07699 0.00001 0.00010 -0.00006 0.00004 2.07703 R16 2.08310 -0.00001 -0.00004 -0.00002 -0.00006 2.08304 R17 2.06911 0.00001 -0.00007 0.00011 0.00004 2.06915 R18 2.07738 -0.00001 0.00001 -0.00003 -0.00002 2.07736 R19 2.07788 -0.00000 -0.00008 0.00006 -0.00002 2.07786 A1 1.93012 0.00000 0.00010 -0.00001 0.00009 1.93021 A2 1.90400 -0.00000 -0.00017 0.00007 -0.00010 1.90390 A3 1.93293 0.00001 0.00009 0.00005 0.00014 1.93307 A4 1.90712 -0.00000 -0.00007 -0.00003 -0.00010 1.90702 A5 1.92463 -0.00000 0.00013 -0.00008 0.00005 1.92467 A6 1.86361 -0.00000 -0.00010 0.00000 -0.00009 1.86352 A7 1.93506 0.00000 -0.00008 -0.00004 -0.00011 1.93495 A8 1.90365 0.00000 -0.00007 0.00012 0.00004 1.90369 A9 1.93366 0.00000 0.00011 -0.00004 0.00007 1.93373 A10 1.90680 -0.00000 -0.00011 0.00002 -0.00008 1.90671 A11 1.92096 0.00000 0.00021 -0.00010 0.00012 1.92108 A12 1.86204 -0.00000 -0.00007 0.00004 -0.00003 1.86201 A13 1.97374 -0.00001 -0.00012 -0.00009 -0.00021 1.97353 A14 1.91938 0.00000 -0.00028 0.00032 0.00004 1.91942 A15 1.91920 -0.00001 0.00003 -0.00011 -0.00008 1.91913 A16 1.90864 0.00000 0.00003 0.00003 0.00006 1.90870 A17 1.90197 0.00001 0.00014 -0.00004 0.00010 1.90207 A18 1.83574 0.00000 0.00023 -0.00012 0.00011 1.83586 A19 2.12302 0.00001 -0.00009 0.00005 -0.00004 2.12298 A20 2.02683 -0.00000 0.00005 -0.00000 0.00004 2.02688 A21 2.13331 -0.00000 0.00004 -0.00005 -0.00001 2.13330 A22 2.17373 0.00000 0.00011 -0.00002 0.00009 2.17381 A23 2.07500 0.00000 0.00002 -0.00002 -0.00000 2.07499 A24 2.03446 -0.00000 -0.00013 0.00004 -0.00008 2.03437 A25 1.95841 0.00000 0.00002 0.00008 0.00010 1.95851 A26 1.92196 -0.00001 -0.00037 0.00021 -0.00016 1.92179 A27 1.91709 0.00001 0.00023 -0.00008 0.00015 1.91724 A28 1.91313 0.00000 -0.00005 0.00005 -0.00000 1.91313 A29 1.91127 -0.00001 0.00007 -0.00020 -0.00013 1.91114 A30 1.83816 0.00000 0.00010 -0.00006 0.00003 1.83819 A31 1.95210 0.00001 0.00009 -0.00005 0.00004 1.95214 A32 1.94216 -0.00001 0.00021 -0.00022 -0.00000 1.94216 A33 1.93979 -0.00000 -0.00011 0.00009 -0.00002 1.93977 A34 1.88633 -0.00001 -0.00023 0.00013 -0.00011 1.88623 A35 1.88366 -0.00000 -0.00019 0.00013 -0.00005 1.88360 A36 1.85587 0.00001 0.00022 -0.00008 0.00014 1.85601 D1 -1.05336 0.00000 -0.00008 -0.00002 -0.00010 -1.05346 D2 1.04702 -0.00000 -0.00030 0.00006 -0.00025 1.04677 D3 3.09158 -0.00000 -0.00037 0.00016 -0.00022 3.09136 D4 1.04457 -0.00000 -0.00020 -0.00002 -0.00022 1.04435 D5 -3.13823 -0.00000 -0.00043 0.00006 -0.00037 -3.13860 D6 -1.09367 -0.00000 -0.00050 0.00016 -0.00034 -1.09401 D7 3.09084 0.00000 -0.00037 0.00006 -0.00031 3.09052 D8 -1.09197 -0.00000 -0.00060 0.00014 -0.00046 -1.09243 D9 0.95259 -0.00000 -0.00067 0.00024 -0.00043 0.95216 D10 0.77157 -0.00001 -0.00073 -0.00023 -0.00095 0.77062 D11 2.90772 -0.00000 -0.00104 0.00004 -0.00100 2.90672 D12 -1.35873 -0.00000 -0.00100 0.00004 -0.00097 -1.35970 D13 -1.32449 -0.00000 -0.00054 -0.00029 -0.00083 -1.32532 D14 0.81166 -0.00000 -0.00086 -0.00002 -0.00088 0.81078 D15 2.82839 0.00000 -0.00082 -0.00003 -0.00084 2.82754 D16 2.91540 0.00000 -0.00046 -0.00023 -0.00069 2.91471 D17 -1.23163 0.00000 -0.00077 0.00004 -0.00074 -1.23237 D18 0.78509 0.00001 -0.00073 0.00003 -0.00070 0.78439 D19 0.77943 -0.00000 0.00078 0.00025 0.00103 0.78046 D20 2.91862 0.00000 0.00053 0.00046 0.00099 2.91961 D21 -1.35101 0.00000 0.00067 0.00044 0.00111 -1.34990 D22 -1.31908 0.00000 0.00099 0.00011 0.00110 -1.31797 D23 0.82011 0.00000 0.00074 0.00032 0.00106 0.82118 D24 2.83366 0.00000 0.00088 0.00030 0.00118 2.83484 D25 2.92504 0.00000 0.00102 0.00010 0.00112 2.92616 D26 -1.21896 0.00000 0.00077 0.00032 0.00108 -1.21788 D27 0.79459 0.00001 0.00090 0.00030 0.00120 0.79579 D28 -0.25103 -0.00000 -0.00081 -0.00019 -0.00100 -0.25203 D29 2.89752 -0.00000 -0.00099 0.00005 -0.00094 2.89658 D30 -2.39619 -0.00000 -0.00038 -0.00057 -0.00095 -2.39713 D31 0.75236 -0.00000 -0.00056 -0.00033 -0.00089 0.75148 D32 1.88904 -0.00001 -0.00075 -0.00042 -0.00117 1.88787 D33 -1.24560 -0.00001 -0.00093 -0.00018 -0.00111 -1.24671 D34 -0.02023 -0.00000 -0.00000 -0.00010 -0.00010 -0.02033 D35 3.12423 0.00000 -0.00058 0.00045 -0.00013 3.12410 D36 3.11398 -0.00000 0.00019 -0.00035 -0.00016 3.11381 D37 -0.02474 -0.00000 -0.00039 0.00020 -0.00019 -0.02494 D38 3.11055 -0.00000 -0.00083 -0.00009 -0.00092 3.10963 D39 -1.06091 -0.00001 -0.00092 -0.00011 -0.00103 -1.06194 D40 1.00391 -0.00000 -0.00057 -0.00029 -0.00086 1.00305 D41 -0.02404 0.00000 -0.00101 0.00015 -0.00086 -0.02490 D42 2.08768 -0.00001 -0.00110 0.00013 -0.00097 2.08672 D43 -2.13068 0.00000 -0.00075 -0.00005 -0.00080 -2.13148 D44 -0.24845 0.00000 0.00078 0.00032 0.00110 -0.24735 D45 -2.38960 0.00001 0.00128 -0.00004 0.00124 -2.38836 D46 1.88517 0.00001 0.00115 0.00012 0.00127 1.88644 D47 2.89033 0.00000 0.00135 -0.00022 0.00113 2.89146 D48 0.74918 0.00001 0.00185 -0.00058 0.00127 0.75045 D49 -1.25924 0.00000 0.00172 -0.00042 0.00130 -1.25793 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-6.635586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022352 0.014997 -0.000514 2 6 0 0.002494 -0.015815 1.532106 3 6 0 1.446307 -0.004350 2.056185 4 6 0 2.327837 1.005450 1.347347 5 6 0 1.952581 1.580916 0.196573 6 6 0 0.660717 1.286339 -0.526489 7 1 0 0.854204 1.193037 -1.604411 8 1 0 -0.021374 2.146454 -0.426399 9 1 0 2.614399 2.313704 -0.266394 10 6 0 3.647474 1.313256 2.007042 11 1 0 4.239720 2.024169 1.421590 12 1 0 3.502384 1.735971 3.011383 13 1 0 4.247187 0.401131 2.138957 14 1 0 1.452210 0.201409 3.136637 15 1 0 1.892883 -1.006681 1.950643 16 1 0 -0.529920 0.865019 1.917735 17 1 0 -0.529130 -0.896754 1.912606 18 1 0 0.507344 -0.867349 -0.386338 19 1 0 -1.052029 -0.045566 -0.373932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.527319 1.536029 0.000000 4 C 2.884634 2.546436 1.516326 0.000000 5 C 2.528103 2.852374 2.495504 1.340245 0.000000 6 C 1.536080 2.523227 2.992196 2.523777 1.509473 7 H 2.174538 3.467632 3.896702 3.304490 2.144860 8 H 2.173589 2.917485 3.597676 3.157032 2.145793 9 H 3.508162 3.934883 3.483129 2.097094 1.090559 10 C 4.379884 3.908692 2.565860 1.507111 2.494414 11 H 4.921830 4.704023 3.510094 2.167625 2.632137 12 H 4.945406 4.184046 2.858072 2.163848 3.216999 13 H 4.791179 4.308077 2.831288 2.162349 3.229545 14 H 3.471426 2.173334 1.099886 2.148200 3.285938 15 H 2.918727 2.174985 1.102378 2.145186 3.126657 16 H 2.158667 1.099110 2.163433 2.917505 3.104467 17 H 2.179023 1.097022 2.172406 3.478528 3.904165 18 H 1.099078 2.158799 2.755419 3.134842 2.902154 19 H 1.096970 2.178505 3.485520 3.935852 3.463900 6 7 8 9 10 6 C 0.000000 7 H 1.099117 0.000000 8 H 1.102299 1.750243 0.000000 9 H 2.222612 2.478804 2.645916 0.000000 10 C 3.916660 4.567210 4.480658 2.690102 0.000000 11 H 4.141096 4.616187 4.646175 2.361099 1.094946 12 H 4.560020 5.349130 4.940011 3.444722 1.099291 13 H 4.555322 5.113927 5.277103 3.479891 1.099559 14 H 3.901542 4.880417 4.318550 4.170502 2.707651 15 H 3.593377 4.307670 4.388277 4.057190 2.909274 16 H 2.751247 3.798540 2.719497 4.093390 4.202322 17 H 3.482931 4.318593 3.871676 4.993681 4.726212 18 H 2.163686 2.418513 3.060091 3.817481 4.510402 19 H 2.175027 2.584945 2.422799 4.361240 5.440658 11 12 13 14 15 11 H 0.000000 12 H 1.775997 0.000000 13 H 1.774520 1.760016 0.000000 14 H 3.746205 2.563938 2.974415 0.000000 15 H 3.869572 3.352283 2.749571 1.749359 0.000000 16 H 4.933483 4.267797 4.804672 2.419698 3.061751 17 H 5.613806 4.938791 4.954689 2.574863 2.424805 18 H 5.055701 5.224179 4.687492 3.800838 2.720407 19 H 5.959053 5.947849 5.881822 4.319294 3.872970 16 17 18 19 16 H 0.000000 17 H 1.761781 0.000000 18 H 3.063620 2.521961 0.000000 19 H 2.520616 2.495235 1.762704 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851421 -0.016051 0.346479 2 6 0 1.156815 -1.215362 -0.309010 3 6 0 -0.327743 -1.268441 0.081703 4 6 0 -1.011196 0.082937 0.004812 5 6 0 -0.309825 1.221152 -0.089007 6 6 0 1.197564 1.299135 -0.103297 7 1 0 1.530354 2.125938 0.539903 8 1 0 1.542860 1.561374 -1.116739 9 1 0 -0.847748 2.167284 -0.158231 10 6 0 -2.517572 0.068441 0.049598 11 1 0 -2.935832 1.079974 0.021907 12 1 0 -2.936350 -0.496994 -0.795002 13 1 0 -2.882450 -0.423706 0.962662 14 1 0 -0.860388 -1.983588 -0.562193 15 1 0 -0.433695 -1.666147 1.104366 16 1 0 1.241031 -1.126303 -1.401264 17 1 0 1.653220 -2.153089 -0.030249 18 1 0 1.769996 -0.106496 1.438799 19 1 0 2.922216 -0.009113 0.108374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693526 2.2450847 1.6054096 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5645178258 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000042 -0.000028 0.000018 Ang= -0.01 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) = -273.968018643 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000001335 -0.000001406 0.000010003 2 6 -0.000010512 -0.000002571 -0.000007799 3 6 -0.000002992 0.000001078 0.000022712 4 6 0.000003823 0.000006511 -0.000019304 5 6 0.000010364 -0.000006425 0.000005754 6 6 -0.000008936 -0.000004070 -0.000011493 7 1 0.000001400 0.000002388 0.000004824 8 1 -0.000002775 0.000001899 0.000001376 9 1 0.000000328 -0.000000197 -0.000001954 10 6 0.000001972 0.000007467 0.000004012 11 1 -0.000000747 0.000001452 -0.000002864 12 1 -0.000001224 -0.000000382 0.000002451 13 1 -0.000000432 -0.000000767 0.000002905 14 1 0.000004962 -0.000003717 -0.000003692 15 1 -0.000001920 -0.000002055 -0.000006227 16 1 0.000001653 0.000002307 -0.000000859 17 1 0.000001288 -0.000000389 0.000001653 18 1 0.000001455 -0.000002769 0.000001239 19 1 0.000000958 0.000001648 -0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022712 RMS 0.000005825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011923 RMS 0.000002500 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.13D-08 DEPred=-6.64D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.23D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00235 0.00473 0.00627 0.01070 0.01267 Eigenvalues --- 0.01712 0.02939 0.03070 0.04070 0.04568 Eigenvalues --- 0.04915 0.05190 0.05720 0.06080 0.07007 Eigenvalues --- 0.07194 0.07550 0.08019 0.08114 0.09267 Eigenvalues --- 0.09512 0.09640 0.12142 0.12215 0.15909 Eigenvalues --- 0.15974 0.16054 0.16308 0.18764 0.19242 Eigenvalues --- 0.23141 0.25006 0.28256 0.28383 0.28684 Eigenvalues --- 0.30639 0.31338 0.31641 0.31898 0.31919 Eigenvalues --- 0.31926 0.31999 0.32046 0.32107 0.32173 Eigenvalues --- 0.32256 0.32379 0.32787 0.33460 0.33980 Eigenvalues --- 0.55234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.64812505D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.12571 0.00190 -0.15305 0.02545 0.00000 Iteration 1 RMS(Cart)= 0.00022409 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 -0.00000 -0.00001 -0.00000 -0.00001 2.89719 R2 2.90277 0.00000 0.00000 0.00000 0.00001 2.90278 R3 2.07696 0.00000 0.00000 0.00000 0.00001 2.07696 R4 2.07297 0.00000 -0.00002 0.00002 0.00000 2.07297 R5 2.90267 0.00001 -0.00003 0.00004 0.00001 2.90269 R6 2.07702 0.00000 0.00001 -0.00000 0.00000 2.07702 R7 2.07307 0.00000 -0.00001 0.00002 0.00000 2.07307 R8 2.86544 0.00001 -0.00001 0.00004 0.00003 2.86547 R9 2.07848 -0.00000 -0.00001 0.00000 -0.00001 2.07847 R10 2.08319 0.00000 -0.00002 0.00002 0.00000 2.08319 R11 2.53270 -0.00001 0.00000 -0.00001 -0.00001 2.53269 R12 2.84803 0.00000 0.00001 0.00001 0.00002 2.84804 R13 2.85249 0.00001 -0.00000 0.00002 0.00002 2.85251 R14 2.06086 0.00000 -0.00001 0.00001 0.00000 2.06086 R15 2.07703 -0.00000 -0.00000 -0.00001 -0.00001 2.07702 R16 2.08304 0.00000 -0.00002 0.00002 0.00000 2.08305 R17 2.06915 0.00000 -0.00001 0.00001 0.00001 2.06916 R18 2.07736 0.00000 -0.00001 0.00002 0.00000 2.07736 R19 2.07786 0.00000 -0.00003 0.00003 -0.00000 2.07786 A1 1.93021 0.00000 -0.00001 0.00002 0.00001 1.93022 A2 1.90390 -0.00000 -0.00002 -0.00000 -0.00003 1.90388 A3 1.93307 0.00000 0.00003 0.00002 0.00004 1.93311 A4 1.90702 0.00000 0.00000 -0.00000 0.00000 1.90702 A5 1.92467 -0.00000 0.00003 -0.00005 -0.00002 1.92465 A6 1.86352 0.00000 -0.00003 0.00003 -0.00001 1.86351 A7 1.93495 -0.00000 -0.00007 0.00001 -0.00006 1.93490 A8 1.90369 0.00000 0.00001 -0.00000 0.00001 1.90370 A9 1.93373 0.00000 0.00004 -0.00001 0.00003 1.93376 A10 1.90671 -0.00000 -0.00001 -0.00000 -0.00001 1.90670 A11 1.92108 -0.00000 0.00005 -0.00003 0.00002 1.92110 A12 1.86201 0.00000 -0.00002 0.00004 0.00002 1.86202 A13 1.97353 -0.00000 -0.00006 0.00001 -0.00005 1.97347 A14 1.91942 0.00000 -0.00005 0.00011 0.00006 1.91948 A15 1.91913 -0.00000 -0.00000 -0.00006 -0.00006 1.91907 A16 1.90870 -0.00000 0.00003 0.00001 0.00004 1.90874 A17 1.90207 0.00000 0.00003 -0.00004 -0.00001 1.90206 A18 1.83586 0.00000 0.00006 -0.00003 0.00003 1.83589 A19 2.12298 0.00000 -0.00001 -0.00000 -0.00001 2.12297 A20 2.02688 -0.00000 0.00001 -0.00001 -0.00000 2.02687 A21 2.13330 0.00000 0.00000 0.00001 0.00002 2.13332 A22 2.17381 0.00000 0.00000 0.00000 0.00001 2.17382 A23 2.07499 0.00000 0.00001 -0.00000 0.00001 2.07500 A24 2.03437 -0.00000 -0.00001 -0.00000 -0.00001 2.03436 A25 1.95851 -0.00000 -0.00001 0.00001 0.00001 1.95852 A26 1.92179 0.00000 -0.00007 0.00008 0.00001 1.92181 A27 1.91724 -0.00000 0.00007 -0.00007 0.00001 1.91725 A28 1.91313 -0.00000 -0.00001 -0.00001 -0.00001 1.91311 A29 1.91114 0.00000 -0.00002 -0.00000 -0.00002 1.91112 A30 1.83819 -0.00000 0.00003 -0.00002 0.00001 1.83820 A31 1.95214 -0.00000 0.00002 -0.00002 0.00000 1.95214 A32 1.94216 -0.00000 0.00004 -0.00004 -0.00000 1.94215 A33 1.93977 0.00000 -0.00003 0.00003 -0.00001 1.93977 A34 1.88623 0.00000 -0.00006 0.00005 -0.00000 1.88623 A35 1.88360 0.00000 -0.00004 0.00004 0.00001 1.88361 A36 1.85601 -0.00000 0.00007 -0.00006 0.00001 1.85602 D1 -1.05346 -0.00000 -0.00015 0.00006 -0.00009 -1.05355 D2 1.04677 -0.00000 -0.00020 0.00007 -0.00013 1.04664 D3 3.09136 -0.00000 -0.00019 0.00010 -0.00009 3.09127 D4 1.04435 0.00000 -0.00017 0.00007 -0.00010 1.04425 D5 -3.13860 -0.00000 -0.00021 0.00007 -0.00014 -3.13874 D6 -1.09401 0.00000 -0.00021 0.00011 -0.00010 -1.09411 D7 3.09052 0.00000 -0.00021 0.00011 -0.00010 3.09043 D8 -1.09243 0.00000 -0.00025 0.00011 -0.00014 -1.09257 D9 0.95216 0.00000 -0.00025 0.00015 -0.00010 0.95206 D10 0.77062 0.00000 -0.00008 -0.00002 -0.00010 0.77051 D11 2.90672 -0.00000 -0.00015 0.00004 -0.00011 2.90661 D12 -1.35970 0.00000 -0.00010 0.00002 -0.00008 -1.35978 D13 -1.32532 0.00000 -0.00005 -0.00003 -0.00008 -1.32540 D14 0.81078 -0.00000 -0.00012 0.00003 -0.00008 0.81070 D15 2.82754 0.00000 -0.00007 0.00002 -0.00006 2.82749 D16 2.91471 0.00000 -0.00003 -0.00002 -0.00006 2.91465 D17 -1.23237 0.00000 -0.00010 0.00004 -0.00006 -1.23243 D18 0.78439 0.00000 -0.00005 0.00002 -0.00004 0.78436 D19 0.78046 -0.00000 0.00032 -0.00004 0.00028 0.78074 D20 2.91961 0.00000 0.00028 0.00006 0.00034 2.91995 D21 -1.34990 0.00000 0.00032 0.00005 0.00038 -1.34953 D22 -1.31797 -0.00000 0.00035 -0.00004 0.00031 -1.31766 D23 0.82118 0.00000 0.00031 0.00006 0.00037 0.82154 D24 2.83484 0.00000 0.00035 0.00005 0.00041 2.83525 D25 2.92616 -0.00000 0.00035 -0.00006 0.00029 2.92645 D26 -1.21788 0.00000 0.00031 0.00003 0.00034 -1.21753 D27 0.79579 0.00000 0.00035 0.00003 0.00039 0.79618 D28 -0.25203 -0.00000 -0.00028 -0.00003 -0.00031 -0.25233 D29 2.89658 -0.00000 -0.00030 -0.00015 -0.00045 2.89614 D30 -2.39713 -0.00000 -0.00020 -0.00018 -0.00038 -2.39751 D31 0.75148 -0.00001 -0.00021 -0.00030 -0.00052 0.75096 D32 1.88787 -0.00000 -0.00030 -0.00013 -0.00043 1.88744 D33 -1.24671 -0.00001 -0.00032 -0.00025 -0.00057 -1.24728 D34 -0.02033 0.00000 0.00004 0.00007 0.00012 -0.02022 D35 3.12410 0.00000 -0.00006 0.00001 -0.00005 3.12405 D36 3.11381 0.00000 0.00006 0.00020 0.00026 3.11407 D37 -0.02494 0.00000 -0.00004 0.00014 0.00010 -0.02484 D38 3.10963 0.00000 -0.00019 0.00010 -0.00009 3.10954 D39 -1.06194 0.00000 -0.00022 0.00013 -0.00009 -1.06203 D40 1.00305 -0.00000 -0.00013 0.00004 -0.00009 1.00296 D41 -0.02490 -0.00000 -0.00020 -0.00002 -0.00023 -0.02513 D42 2.08672 -0.00000 -0.00023 0.00000 -0.00023 2.08648 D43 -2.13148 -0.00000 -0.00015 -0.00008 -0.00023 -2.13171 D44 -0.24735 0.00000 0.00015 -0.00004 0.00011 -0.24724 D45 -2.38836 -0.00000 0.00025 -0.00015 0.00010 -2.38826 D46 1.88644 -0.00000 0.00022 -0.00012 0.00010 1.88654 D47 2.89146 0.00000 0.00025 0.00002 0.00027 2.89173 D48 0.75045 -0.00000 0.00035 -0.00009 0.00026 0.75071 D49 -1.25793 0.00000 0.00032 -0.00006 0.00026 -1.25767 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-8.166575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5361 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,19) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5163 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1024 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3402 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5071 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5095 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0991 -DE/DX = 0.0 ! ! R16 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0993 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.593 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.0857 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7565 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.2645 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.2757 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.7718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8646 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.0736 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.7945 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.2465 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0698 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6852 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0747 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.9746 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.958 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.3604 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.9806 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.187 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.6381 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.1314 -DE/DX = 0.0 ! ! A21 A(5,4,10) 122.2293 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5504 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.8884 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.5611 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.2144 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.1107 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.8498 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.6142 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.5003 -DE/DX = 0.0 ! ! A30 A(7,6,8) 105.3205 -DE/DX = 0.0 ! ! A31 A(4,10,11) 111.8494 -DE/DX = 0.0 ! ! A32 A(4,10,12) 111.2773 -DE/DX = 0.0 ! ! A33 A(4,10,13) 111.1407 -DE/DX = 0.0 ! ! A34 A(11,10,12) 108.0729 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.9225 -DE/DX = 0.0 ! ! A36 A(12,10,13) 106.3416 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.3588 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.9757 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 177.122 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.8369 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -179.8286 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -62.6823 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 177.0739 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -62.5916 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 54.5547 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.1532 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 166.5429 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -77.905 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -75.9354 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 46.4543 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 162.0064 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 167.0007 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -70.6096 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 44.9425 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.7173 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) 167.2815 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -77.3437 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -75.5143 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 47.0499 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 162.4246 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 167.6566 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) -69.7792 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) 45.5955 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -14.44 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 165.9621 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -137.3457 -DE/DX = 0.0 ! ! D31 D(14,3,4,10) 43.0564 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 108.1669 -DE/DX = 0.0 ! ! D33 D(15,3,4,10) -71.431 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -1.1649 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 178.9979 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 178.4083 -DE/DX = 0.0 ! ! D37 D(10,4,5,9) -1.4289 -DE/DX = 0.0 ! ! D38 D(3,4,10,11) 178.1687 -DE/DX = 0.0 ! ! D39 D(3,4,10,12) -60.8447 -DE/DX = 0.0 ! ! D40 D(3,4,10,13) 57.4703 -DE/DX = 0.0 ! ! D41 D(5,4,10,11) -1.4265 -DE/DX = 0.0 ! ! D42 D(5,4,10,12) 119.56 -DE/DX = 0.0 ! ! D43 D(5,4,10,13) -122.125 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -14.1719 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -136.8428 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 108.0851 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) 165.6687 -DE/DX = 0.0 ! ! D48 D(9,5,6,7) 42.9978 -DE/DX = 0.0 ! ! D49 D(9,5,6,8) -72.0743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022352 0.014997 -0.000514 2 6 0 0.002494 -0.015815 1.532106 3 6 0 1.446307 -0.004350 2.056185 4 6 0 2.327837 1.005450 1.347347 5 6 0 1.952581 1.580916 0.196573 6 6 0 0.660717 1.286339 -0.526489 7 1 0 0.854204 1.193037 -1.604411 8 1 0 -0.021374 2.146454 -0.426399 9 1 0 2.614399 2.313704 -0.266394 10 6 0 3.647474 1.313256 2.007042 11 1 0 4.239720 2.024169 1.421590 12 1 0 3.502384 1.735971 3.011383 13 1 0 4.247187 0.401131 2.138957 14 1 0 1.452210 0.201409 3.136637 15 1 0 1.892883 -1.006681 1.950643 16 1 0 -0.529920 0.865019 1.917735 17 1 0 -0.529130 -0.896754 1.912606 18 1 0 0.507344 -0.867349 -0.386338 19 1 0 -1.052029 -0.045566 -0.373932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.527319 1.536029 0.000000 4 C 2.884634 2.546436 1.516326 0.000000 5 C 2.528103 2.852374 2.495504 1.340245 0.000000 6 C 1.536080 2.523227 2.992196 2.523777 1.509473 7 H 2.174538 3.467632 3.896702 3.304490 2.144860 8 H 2.173589 2.917485 3.597676 3.157032 2.145793 9 H 3.508162 3.934883 3.483129 2.097094 1.090559 10 C 4.379884 3.908692 2.565860 1.507111 2.494414 11 H 4.921830 4.704023 3.510094 2.167625 2.632137 12 H 4.945406 4.184046 2.858072 2.163848 3.216999 13 H 4.791179 4.308077 2.831288 2.162349 3.229545 14 H 3.471426 2.173334 1.099886 2.148200 3.285938 15 H 2.918727 2.174985 1.102378 2.145186 3.126657 16 H 2.158667 1.099110 2.163433 2.917505 3.104467 17 H 2.179023 1.097022 2.172406 3.478528 3.904165 18 H 1.099078 2.158799 2.755419 3.134842 2.902154 19 H 1.096970 2.178505 3.485520 3.935852 3.463900 6 7 8 9 10 6 C 0.000000 7 H 1.099117 0.000000 8 H 1.102299 1.750243 0.000000 9 H 2.222612 2.478804 2.645916 0.000000 10 C 3.916660 4.567210 4.480658 2.690102 0.000000 11 H 4.141096 4.616187 4.646175 2.361099 1.094946 12 H 4.560020 5.349130 4.940011 3.444722 1.099291 13 H 4.555322 5.113927 5.277103 3.479891 1.099559 14 H 3.901542 4.880417 4.318550 4.170502 2.707651 15 H 3.593377 4.307670 4.388277 4.057190 2.909274 16 H 2.751247 3.798540 2.719497 4.093390 4.202322 17 H 3.482931 4.318593 3.871676 4.993681 4.726212 18 H 2.163686 2.418513 3.060091 3.817481 4.510402 19 H 2.175027 2.584945 2.422799 4.361240 5.440658 11 12 13 14 15 11 H 0.000000 12 H 1.775997 0.000000 13 H 1.774520 1.760016 0.000000 14 H 3.746205 2.563938 2.974415 0.000000 15 H 3.869572 3.352283 2.749571 1.749359 0.000000 16 H 4.933483 4.267797 4.804672 2.419698 3.061751 17 H 5.613806 4.938791 4.954689 2.574863 2.424805 18 H 5.055701 5.224179 4.687492 3.800838 2.720407 19 H 5.959053 5.947849 5.881822 4.319294 3.872970 16 17 18 19 16 H 0.000000 17 H 1.761781 0.000000 18 H 3.063620 2.521961 0.000000 19 H 2.520616 2.495235 1.762704 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851421 -0.016051 0.346479 2 6 0 1.156815 -1.215362 -0.309010 3 6 0 -0.327743 -1.268441 0.081703 4 6 0 -1.011196 0.082937 0.004812 5 6 0 -0.309825 1.221152 -0.089007 6 6 0 1.197564 1.299135 -0.103297 7 1 0 1.530354 2.125938 0.539903 8 1 0 1.542860 1.561374 -1.116739 9 1 0 -0.847748 2.167284 -0.158231 10 6 0 -2.517572 0.068441 0.049598 11 1 0 -2.935832 1.079974 0.021907 12 1 0 -2.936350 -0.496994 -0.795002 13 1 0 -2.882450 -0.423706 0.962662 14 1 0 -0.860388 -1.983588 -0.562193 15 1 0 -0.433695 -1.666147 1.104366 16 1 0 1.241031 -1.126303 -1.401264 17 1 0 1.653220 -2.153089 -0.030249 18 1 0 1.769996 -0.106496 1.438799 19 1 0 2.922216 -0.009113 0.108374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693526 2.2450847 1.6054096 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18006 -10.17840 -10.17775 -10.17565 -10.17508 Alpha occ. eigenvalues -- -10.17411 -10.16860 -0.82704 -0.75740 -0.73188 Alpha occ. eigenvalues -- -0.67173 -0.61099 -0.58060 -0.49859 -0.46802 Alpha occ. eigenvalues -- -0.43896 -0.42207 -0.42079 -0.40138 -0.38512 Alpha occ. eigenvalues -- -0.36664 -0.36376 -0.35488 -0.32125 -0.30909 Alpha occ. eigenvalues -- -0.29695 -0.22437 Alpha virt. eigenvalues -- 0.03651 0.09246 0.11779 0.13157 0.13452 Alpha virt. eigenvalues -- 0.15652 0.17050 0.17223 0.17919 0.18661 Alpha virt. eigenvalues -- 0.18790 0.19841 0.20736 0.21789 0.25202 Alpha virt. eigenvalues -- 0.26695 0.27541 0.28069 0.34738 0.44714 Alpha virt. eigenvalues -- 0.51199 0.52956 0.53246 0.55145 0.56490 Alpha virt. eigenvalues -- 0.57341 0.58907 0.62212 0.64027 0.65795 Alpha virt. eigenvalues -- 0.67846 0.70667 0.72067 0.73707 0.75354 Alpha virt. eigenvalues -- 0.78683 0.79530 0.82537 0.84975 0.85480 Alpha virt. eigenvalues -- 0.86556 0.88358 0.90145 0.91034 0.91948 Alpha virt. eigenvalues -- 0.93499 0.94764 0.95142 0.96065 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02893 1.11147 1.17499 1.18558 Alpha virt. eigenvalues -- 1.26966 1.38782 1.43035 1.45262 1.48760 Alpha virt. eigenvalues -- 1.50387 1.63628 1.64346 1.69308 1.75696 Alpha virt. eigenvalues -- 1.82472 1.83863 1.86691 1.89852 1.91780 Alpha virt. eigenvalues -- 1.93874 1.95317 1.96703 1.98303 2.00932 Alpha virt. eigenvalues -- 2.12725 2.14905 2.16228 2.19434 2.23652 Alpha virt. eigenvalues -- 2.27072 2.33815 2.35535 2.38435 2.40103 Alpha virt. eigenvalues -- 2.41255 2.46018 2.50175 2.57389 2.57793 Alpha virt. eigenvalues -- 2.67816 2.70294 2.72460 2.94528 3.05889 Alpha virt. eigenvalues -- 4.11686 4.19713 4.20932 4.31694 4.44421 Alpha virt. eigenvalues -- 4.49032 4.61581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995921 0.375841 -0.037595 -0.013814 -0.039894 0.375232 2 C 0.375841 5.001968 0.360459 -0.027820 -0.014147 -0.039323 3 C -0.037595 0.360459 5.110561 0.377479 -0.043050 -0.031611 4 C -0.013814 -0.027820 0.377479 4.610516 0.727321 -0.023941 5 C -0.039894 -0.014147 -0.043050 0.727321 4.943980 0.355936 6 C 0.375232 -0.039323 -0.031611 -0.023941 0.355936 5.047637 7 H -0.034511 0.005564 0.000069 0.001565 -0.033457 0.367731 8 H -0.031758 -0.005926 0.001212 -0.004092 -0.034045 0.360016 9 H 0.004603 -0.000237 0.007947 -0.036363 0.350679 -0.057480 10 C -0.000062 0.004615 -0.078203 0.366063 -0.039829 0.007658 11 H 0.000017 -0.000167 0.004733 -0.027704 -0.004219 -0.000001 12 H 0.000048 -0.000194 -0.001304 -0.030180 -0.000605 -0.000240 13 H -0.000041 0.000163 -0.000989 -0.033709 -0.000951 -0.000116 14 H 0.005434 -0.034509 0.365916 -0.039607 0.002088 0.000090 15 H -0.005872 -0.030413 0.354501 -0.032802 -0.003191 0.001172 16 H -0.043301 0.377750 -0.039646 -0.002794 0.000629 -0.003865 17 H -0.034024 0.367322 -0.031308 0.003672 0.000535 0.004656 18 H 0.377815 -0.044093 -0.003391 0.000174 -0.001565 -0.040125 19 H 0.368285 -0.034101 0.004731 0.000470 0.004250 -0.032297 7 8 9 10 11 12 1 C -0.034511 -0.031758 0.004603 -0.000062 0.000017 0.000048 2 C 0.005564 -0.005926 -0.000237 0.004615 -0.000167 -0.000194 3 C 0.000069 0.001212 0.007947 -0.078203 0.004733 -0.001304 4 C 0.001565 -0.004092 -0.036363 0.366063 -0.027704 -0.030180 5 C -0.033457 -0.034045 0.350679 -0.039829 -0.004219 -0.000605 6 C 0.367731 0.360016 -0.057480 0.007658 -0.000001 -0.000240 7 H 0.607882 -0.041369 -0.003258 -0.000144 -0.000010 -0.000003 8 H -0.041369 0.610762 0.001540 -0.000213 -0.000001 0.000029 9 H -0.003258 0.001540 0.631618 -0.015887 0.008217 0.000282 10 C -0.000144 -0.000213 -0.015887 5.187795 0.361439 0.359422 11 H -0.000010 -0.000001 0.008217 0.361439 0.564299 -0.027796 12 H -0.000003 0.000029 0.000282 0.359422 -0.027796 0.586404 13 H 0.000015 -0.000007 0.000134 0.364401 -0.028557 -0.039001 14 H -0.000006 0.000106 -0.000168 -0.003963 0.000043 0.005335 15 H 0.000096 -0.000066 -0.000226 -0.000238 -0.000160 -0.000551 16 H 0.000063 0.003350 -0.000066 -0.000027 -0.000001 0.000005 17 H -0.000142 -0.000148 0.000012 -0.000144 0.000003 -0.000008 18 H -0.006115 0.005671 -0.000032 -0.000095 0.000000 0.000003 19 H -0.000951 -0.005279 -0.000143 0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000041 0.005434 -0.005872 -0.043301 -0.034024 0.377815 2 C 0.000163 -0.034509 -0.030413 0.377750 0.367322 -0.044093 3 C -0.000989 0.365916 0.354501 -0.039646 -0.031308 -0.003391 4 C -0.033709 -0.039607 -0.032802 -0.002794 0.003672 0.000174 5 C -0.000951 0.002088 -0.003191 0.000629 0.000535 -0.001565 6 C -0.000116 0.000090 0.001172 -0.003865 0.004656 -0.040125 7 H 0.000015 -0.000006 0.000096 0.000063 -0.000142 -0.006115 8 H -0.000007 0.000106 -0.000066 0.003350 -0.000148 0.005671 9 H 0.000134 -0.000168 -0.000226 -0.000066 0.000012 -0.000032 10 C 0.364401 -0.003963 -0.000238 -0.000027 -0.000144 -0.000095 11 H -0.028557 0.000043 -0.000160 -0.000001 0.000003 0.000000 12 H -0.039001 0.005335 -0.000551 0.000005 -0.000008 0.000003 13 H 0.587314 -0.000851 0.003557 0.000003 0.000007 -0.000010 14 H -0.000851 0.613681 -0.041785 -0.005756 -0.001265 0.000095 15 H 0.003557 -0.041785 0.612508 0.005594 -0.005256 0.003243 16 H 0.000003 -0.005756 0.005594 0.608523 -0.037501 0.006039 17 H 0.000007 -0.001265 -0.005256 -0.037501 0.611838 -0.003737 18 H -0.000010 0.000095 0.003243 0.006039 -0.003737 0.609379 19 H -0.000001 -0.000137 -0.000149 -0.003705 -0.003149 -0.037254 19 1 C 0.368285 2 C -0.034101 3 C 0.004731 4 C 0.000470 5 C 0.004250 6 C -0.032297 7 H -0.000951 8 H -0.005279 9 H -0.000143 10 C 0.000005 11 H -0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000137 15 H -0.000149 16 H -0.003705 17 H -0.003149 18 H -0.037254 19 H 0.610743 Mulliken charges: 1 1 C -0.262323 2 C -0.262750 3 C -0.320511 4 C 0.185565 5 C -0.170465 6 C -0.291132 7 H 0.136980 8 H 0.140217 9 H 0.108829 10 C -0.512593 11 H 0.149864 12 H 0.148355 13 H 0.148638 14 H 0.135258 15 H 0.140038 16 H 0.134707 17 H 0.128640 18 H 0.133999 19 H 0.128682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000358 2 C 0.000597 3 C -0.045214 4 C 0.185565 5 C -0.061636 6 C -0.013935 10 C -0.065735 Electronic spatial extent (au): = 827.9655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= -0.2092 Z= 0.0241 Tot= 0.2152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -43.8480 ZZ= -45.2629 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3981 YY= 0.5084 ZZ= -0.9065 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2401 YYY= 2.0580 ZZZ= 0.3074 XYY= -0.7260 XXY= 0.2973 XXZ= -0.5106 XZZ= 0.6929 YZZ= -1.5750 YYZ= 0.1845 XYZ= -0.2065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4654 YYYY= -352.5551 ZZZZ= -92.1421 XXXY= -0.8861 XXXZ= -1.1669 YYYX= -3.0487 YYYZ= 0.3156 ZZZX= -1.0473 ZZZY= -0.6842 XXYY= -171.7569 XXZZ= -129.8371 YYZZ= -75.4472 XXYZ= 0.0098 YYXZ= 1.9152 ZZXY= 3.2192 N-N= 3.055645178258D+02 E-N=-1.244172571009D+03 KE= 2.711879964632D+02 B after Tr= -0.000985 -0.000229 0.002134 Rot= 1.000000 0.000319 0.000096 0.000053 Ang= 0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,4,B9,5,A8,6,D7,0 H,10,B10,4,A9,5,D8,0 H,10,B11,4,A10,5,D9,0 H,10,B12,4,A11,5,D10,0 H,3,B13,2,A12,1,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,6,D13,0 H,2,B16,1,A15,6,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.53313078 B2=1.53602915 B3=1.51632578 B4=1.34024528 B5=1.53608025 B6=1.09911708 B7=1.10229916 B8=1.09055903 B9=1.5071114 B10=1.09494605 B11=1.09929079 B12=1.09955856 B13=1.09988561 B14=1.10237765 B15=1.09910991 B16=1.09702208 B17=1.09907824 B18=1.09696997 A1=110.86456606 A2=113.07468317 A3=121.63805076 A4=110.59297939 A5=110.11068252 A6=109.84976686 A7=116.56108802 A8=122.22927409 A9=111.84937291 A10=111.27729918 A11=111.14070339 A12=109.97459473 A13=109.95796627 A14=109.07359833 A15=110.7945077 A16=109.08568028 A17=110.75654422 D1=44.71732237 D2=-14.44001838 D3=-60.35881872 D4=166.54291399 D5=-77.90498885 D6=165.66870395 D7=178.40828535 D8=-1.42654725 D9=119.55998151 D10=-122.1249953 D11=167.28151066 D12=-77.34374183 D13=59.97566269 D14=177.12199641 D15=59.83691013 D16=177.07389832 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H12\BESSELMAN\24-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H12 1-methylcyclohe xene\\0,1\C,-0.0223523721,0.014997433,-0.0005137805\C,0.0024939222,-0. 0158146361,1.5321059605\C,1.4463067959,-0.0043504474,2.0561846909\C,2. 3278365931,1.0054504672,1.3473467668\C,1.9525812851,1.5809157924,0.196 57289\C,0.6607165075,1.2863389947,-0.5264891403\H,0.8542037956,1.19303 73325,-1.6044111305\H,-0.021373542,2.1464544809,-0.42639945\H,2.614398 6866,2.3137041021,-0.2663936444\C,3.6474740018,1.3132560417,2.00704184 76\H,4.2397204313,2.0241685932,1.4215895703\H,3.5023836016,1.735970834 7,3.0113830364\H,4.2471865275,0.4011308489,2.1389567745\H,1.4522101349 ,0.201408877,3.1366367327\H,1.8928834287,-1.0066810686,1.9506426224\H, -0.5299195446,0.865019358,1.9177352866\H,-0.5291300128,-0.8967535837,1 .9126056368\H,0.5073436291,-0.8673486659,-0.3863382009\H,-1.052029043, -0.0455657225,-0.3739320213\\Version=ES64L-G16RevC.01\State=1-A\HF=-27 3.9680186\RMSD=2.916e-09\RMSF=5.825e-06\Dipole=-0.0307014,-0.059608,0. 0517256\Quadrupole=0.0309417,-0.2506342,0.2196925,0.1398948,0.3704003, -0.4726942\PG=C01 [X(C7H12)]\\@ The archive entry for this job was punched. IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 14 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:44:00 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-13362/509364/Gau-24382.chk" ------------------------- C7H12 1-methylcyclohexene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0223523721,0.014997433,-0.0005137805 C,0,0.0024939222,-0.0158146361,1.5321059605 C,0,1.4463067959,-0.0043504474,2.0561846909 C,0,2.3278365931,1.0054504672,1.3473467668 C,0,1.9525812851,1.5809157924,0.19657289 C,0,0.6607165075,1.2863389947,-0.5264891403 H,0,0.8542037956,1.1930373325,-1.6044111305 H,0,-0.021373542,2.1464544809,-0.42639945 H,0,2.6143986866,2.3137041021,-0.2663936444 C,0,3.6474740018,1.3132560417,2.0070418476 H,0,4.2397204313,2.0241685932,1.4215895703 H,0,3.5023836016,1.7359708347,3.0113830364 H,0,4.2471865275,0.4011308489,2.1389567745 H,0,1.4522101349,0.201408877,3.1366367327 H,0,1.8928834287,-1.0066810686,1.9506426224 H,0,-0.5299195446,0.865019358,1.9177352866 H,0,-0.5291300128,-0.8967535837,1.9126056368 H,0,0.5073436291,-0.8673486659,-0.3863382009 H,0,-1.052029043,-0.0455657225,-0.3739320213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5361 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.536 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5163 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0999 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3402 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.5071 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5095 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0993 calculate D2E/DX2 analytically ! ! R19 R(10,13) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.593 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.0857 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7565 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 109.2645 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 110.2757 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.7718 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8646 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 109.0736 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.7945 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 109.2465 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.0698 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 106.6852 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.0747 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 109.9746 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.958 calculate D2E/DX2 analytically ! ! A16 A(4,3,14) 109.3604 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 108.9806 calculate D2E/DX2 analytically ! ! A18 A(14,3,15) 105.187 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 121.6381 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 116.1314 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 122.2293 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.5504 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.8884 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 116.5611 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.2144 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.1107 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.8498 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.6142 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 109.5003 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 105.3205 calculate D2E/DX2 analytically ! ! A31 A(4,10,11) 111.8494 calculate D2E/DX2 analytically ! ! A32 A(4,10,12) 111.2773 calculate D2E/DX2 analytically ! ! A33 A(4,10,13) 111.1407 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 108.0729 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 107.9225 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 106.3416 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.3588 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 59.9757 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 177.122 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 59.8369 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) -179.8286 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,17) -62.6823 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 177.0739 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -62.5916 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,17) 54.5547 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 44.1532 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 166.5429 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -77.905 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) -75.9354 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,7) 46.4543 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,8) 162.0064 calculate D2E/DX2 analytically ! ! D16 D(19,1,6,5) 167.0007 calculate D2E/DX2 analytically ! ! D17 D(19,1,6,7) -70.6096 calculate D2E/DX2 analytically ! ! D18 D(19,1,6,8) 44.9425 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 44.7173 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,14) 167.2815 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) -77.3437 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,4) -75.5143 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,14) 47.0499 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,15) 162.4246 calculate D2E/DX2 analytically ! ! D25 D(17,2,3,4) 167.6566 calculate D2E/DX2 analytically ! ! D26 D(17,2,3,14) -69.7792 calculate D2E/DX2 analytically ! ! D27 D(17,2,3,15) 45.5955 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -14.44 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 165.9621 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,5) -137.3457 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,10) 43.0564 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,5) 108.1669 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,10) -71.431 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -1.1649 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 178.9979 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 178.4083 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,9) -1.4289 calculate D2E/DX2 analytically ! ! D38 D(3,4,10,11) 178.1687 calculate D2E/DX2 analytically ! ! D39 D(3,4,10,12) -60.8447 calculate D2E/DX2 analytically ! ! D40 D(3,4,10,13) 57.4703 calculate D2E/DX2 analytically ! ! D41 D(5,4,10,11) -1.4265 calculate D2E/DX2 analytically ! ! D42 D(5,4,10,12) 119.56 calculate D2E/DX2 analytically ! ! D43 D(5,4,10,13) -122.125 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -14.1719 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) -136.8428 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,8) 108.0851 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,1) 165.6687 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,7) 42.9978 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,8) -72.0743 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 -0.022352 0.014997 -0.000514 2 6 0 0.002494 -0.015815 1.532106 3 6 0 1.446307 -0.004350 2.056185 4 6 0 2.327837 1.005450 1.347347 5 6 0 1.952581 1.580916 0.196573 6 6 0 0.660717 1.286339 -0.526489 7 1 0 0.854204 1.193037 -1.604411 8 1 0 -0.021374 2.146454 -0.426399 9 1 0 2.614399 2.313704 -0.266394 10 6 0 3.647474 1.313256 2.007042 11 1 0 4.239720 2.024169 1.421590 12 1 0 3.502384 1.735971 3.011383 13 1 0 4.247187 0.401131 2.138957 14 1 0 1.452210 0.201409 3.136637 15 1 0 1.892883 -1.006681 1.950643 16 1 0 -0.529920 0.865019 1.917735 17 1 0 -0.529130 -0.896754 1.912606 18 1 0 0.507344 -0.867349 -0.386338 19 1 0 -1.052029 -0.045566 -0.373932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533131 0.000000 3 C 2.527319 1.536029 0.000000 4 C 2.884634 2.546436 1.516326 0.000000 5 C 2.528103 2.852374 2.495504 1.340245 0.000000 6 C 1.536080 2.523227 2.992196 2.523777 1.509473 7 H 2.174538 3.467632 3.896702 3.304490 2.144860 8 H 2.173589 2.917485 3.597676 3.157032 2.145793 9 H 3.508162 3.934883 3.483129 2.097094 1.090559 10 C 4.379884 3.908692 2.565860 1.507111 2.494414 11 H 4.921830 4.704023 3.510094 2.167625 2.632137 12 H 4.945406 4.184046 2.858072 2.163848 3.216999 13 H 4.791179 4.308077 2.831288 2.162349 3.229545 14 H 3.471426 2.173334 1.099886 2.148200 3.285938 15 H 2.918727 2.174985 1.102378 2.145186 3.126657 16 H 2.158667 1.099110 2.163433 2.917505 3.104467 17 H 2.179023 1.097022 2.172406 3.478528 3.904165 18 H 1.099078 2.158799 2.755419 3.134842 2.902154 19 H 1.096970 2.178505 3.485520 3.935852 3.463900 6 7 8 9 10 6 C 0.000000 7 H 1.099117 0.000000 8 H 1.102299 1.750243 0.000000 9 H 2.222612 2.478804 2.645916 0.000000 10 C 3.916660 4.567210 4.480658 2.690102 0.000000 11 H 4.141096 4.616187 4.646175 2.361099 1.094946 12 H 4.560020 5.349130 4.940011 3.444722 1.099291 13 H 4.555322 5.113927 5.277103 3.479891 1.099559 14 H 3.901542 4.880417 4.318550 4.170502 2.707651 15 H 3.593377 4.307670 4.388277 4.057190 2.909274 16 H 2.751247 3.798540 2.719497 4.093390 4.202322 17 H 3.482931 4.318593 3.871676 4.993681 4.726212 18 H 2.163686 2.418513 3.060091 3.817481 4.510402 19 H 2.175027 2.584945 2.422799 4.361240 5.440658 11 12 13 14 15 11 H 0.000000 12 H 1.775997 0.000000 13 H 1.774520 1.760016 0.000000 14 H 3.746205 2.563938 2.974415 0.000000 15 H 3.869572 3.352283 2.749571 1.749359 0.000000 16 H 4.933483 4.267797 4.804672 2.419698 3.061751 17 H 5.613806 4.938791 4.954689 2.574863 2.424805 18 H 5.055701 5.224179 4.687492 3.800838 2.720407 19 H 5.959053 5.947849 5.881822 4.319294 3.872970 16 17 18 19 16 H 0.000000 17 H 1.761781 0.000000 18 H 3.063620 2.521961 0.000000 19 H 2.520616 2.495235 1.762704 0.000000 Stoichiometry C7H12 Framework group C1[X(C7H12)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.851421 -0.016051 0.346479 2 6 0 1.156815 -1.215362 -0.309010 3 6 0 -0.327743 -1.268441 0.081703 4 6 0 -1.011196 0.082937 0.004812 5 6 0 -0.309825 1.221152 -0.089007 6 6 0 1.197564 1.299135 -0.103297 7 1 0 1.530354 2.125938 0.539903 8 1 0 1.542860 1.561374 -1.116739 9 1 0 -0.847748 2.167284 -0.158231 10 6 0 -2.517572 0.068441 0.049598 11 1 0 -2.935832 1.079974 0.021907 12 1 0 -2.936350 -0.496994 -0.795002 13 1 0 -2.882450 -0.423706 0.962662 14 1 0 -0.860388 -1.983588 -0.562193 15 1 0 -0.433695 -1.666147 1.104366 16 1 0 1.241031 -1.126303 -1.401264 17 1 0 1.653220 -2.153089 -0.030249 18 1 0 1.769996 -0.106496 1.438799 19 1 0 2.922216 -0.009113 0.108374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4693526 2.2450847 1.6054096 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 305.5645178258 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 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= 129 RedAO= T EigKep= 2.16D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/509364/Gau-24382.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) = -273.968018643 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 129 NOA= 27 NOB= 27 NVA= 102 NVB= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=46608589. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.59D-15 1.67D-09 XBig12= 5.90D+01 3.95D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.59D-15 1.67D-09 XBig12= 4.09D+00 6.13D-01. 57 vectors produced by pass 2 Test12= 4.59D-15 1.67D-09 XBig12= 2.47D-02 4.01D-02. 57 vectors produced by pass 3 Test12= 4.59D-15 1.67D-09 XBig12= 4.45D-05 1.78D-03. 57 vectors produced by pass 4 Test12= 4.59D-15 1.67D-09 XBig12= 4.38D-08 2.88D-05. 22 vectors produced by pass 5 Test12= 4.59D-15 1.67D-09 XBig12= 2.07D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 4.59D-15 1.67D-09 XBig12= 1.33D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 310 with 60 vectors. Isotropic polarizability for W= 0.000000 71.33 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18006 -10.17840 -10.17775 -10.17565 -10.17508 Alpha occ. eigenvalues -- -10.17411 -10.16860 -0.82704 -0.75740 -0.73188 Alpha occ. eigenvalues -- -0.67173 -0.61099 -0.58060 -0.49859 -0.46802 Alpha occ. eigenvalues -- -0.43896 -0.42207 -0.42079 -0.40138 -0.38512 Alpha occ. eigenvalues -- -0.36664 -0.36376 -0.35488 -0.32125 -0.30909 Alpha occ. eigenvalues -- -0.29695 -0.22437 Alpha virt. eigenvalues -- 0.03651 0.09246 0.11779 0.13157 0.13452 Alpha virt. eigenvalues -- 0.15652 0.17050 0.17223 0.17919 0.18661 Alpha virt. eigenvalues -- 0.18790 0.19841 0.20736 0.21789 0.25202 Alpha virt. eigenvalues -- 0.26695 0.27541 0.28069 0.34738 0.44714 Alpha virt. eigenvalues -- 0.51199 0.52956 0.53246 0.55145 0.56490 Alpha virt. eigenvalues -- 0.57341 0.58907 0.62212 0.64027 0.65795 Alpha virt. eigenvalues -- 0.67846 0.70667 0.72067 0.73707 0.75354 Alpha virt. eigenvalues -- 0.78683 0.79530 0.82537 0.84975 0.85480 Alpha virt. eigenvalues -- 0.86556 0.88358 0.90145 0.91034 0.91948 Alpha virt. eigenvalues -- 0.93499 0.94764 0.95142 0.96065 0.96872 Alpha virt. eigenvalues -- 0.98017 1.02893 1.11147 1.17499 1.18558 Alpha virt. eigenvalues -- 1.26966 1.38782 1.43035 1.45262 1.48760 Alpha virt. eigenvalues -- 1.50387 1.63628 1.64346 1.69308 1.75696 Alpha virt. eigenvalues -- 1.82472 1.83863 1.86691 1.89852 1.91780 Alpha virt. eigenvalues -- 1.93874 1.95317 1.96703 1.98303 2.00932 Alpha virt. eigenvalues -- 2.12725 2.14905 2.16228 2.19434 2.23652 Alpha virt. eigenvalues -- 2.27072 2.33815 2.35535 2.38435 2.40103 Alpha virt. eigenvalues -- 2.41255 2.46018 2.50175 2.57389 2.57793 Alpha virt. eigenvalues -- 2.67816 2.70294 2.72460 2.94528 3.05889 Alpha virt. eigenvalues -- 4.11686 4.19713 4.20932 4.31694 4.44421 Alpha virt. eigenvalues -- 4.49032 4.61581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.995921 0.375841 -0.037595 -0.013814 -0.039894 0.375232 2 C 0.375841 5.001968 0.360458 -0.027820 -0.014147 -0.039323 3 C -0.037595 0.360458 5.110561 0.377479 -0.043050 -0.031611 4 C -0.013814 -0.027820 0.377479 4.610516 0.727321 -0.023941 5 C -0.039894 -0.014147 -0.043050 0.727321 4.943980 0.355936 6 C 0.375232 -0.039323 -0.031611 -0.023941 0.355936 5.047637 7 H -0.034511 0.005564 0.000069 0.001565 -0.033457 0.367731 8 H -0.031758 -0.005926 0.001212 -0.004092 -0.034045 0.360016 9 H 0.004603 -0.000237 0.007947 -0.036363 0.350679 -0.057480 10 C -0.000062 0.004615 -0.078203 0.366063 -0.039829 0.007658 11 H 0.000017 -0.000167 0.004733 -0.027704 -0.004219 -0.000001 12 H 0.000048 -0.000194 -0.001304 -0.030180 -0.000605 -0.000240 13 H -0.000041 0.000163 -0.000989 -0.033709 -0.000951 -0.000116 14 H 0.005434 -0.034509 0.365916 -0.039607 0.002088 0.000090 15 H -0.005872 -0.030413 0.354501 -0.032802 -0.003191 0.001172 16 H -0.043301 0.377750 -0.039646 -0.002794 0.000629 -0.003865 17 H -0.034024 0.367322 -0.031308 0.003672 0.000535 0.004656 18 H 0.377815 -0.044093 -0.003391 0.000174 -0.001565 -0.040125 19 H 0.368285 -0.034101 0.004731 0.000470 0.004250 -0.032297 7 8 9 10 11 12 1 C -0.034511 -0.031758 0.004603 -0.000062 0.000017 0.000048 2 C 0.005564 -0.005926 -0.000237 0.004615 -0.000167 -0.000194 3 C 0.000069 0.001212 0.007947 -0.078203 0.004733 -0.001304 4 C 0.001565 -0.004092 -0.036363 0.366063 -0.027704 -0.030180 5 C -0.033457 -0.034045 0.350679 -0.039829 -0.004219 -0.000605 6 C 0.367731 0.360016 -0.057480 0.007658 -0.000001 -0.000240 7 H 0.607882 -0.041369 -0.003258 -0.000144 -0.000010 -0.000003 8 H -0.041369 0.610762 0.001540 -0.000213 -0.000001 0.000029 9 H -0.003258 0.001540 0.631618 -0.015887 0.008217 0.000282 10 C -0.000144 -0.000213 -0.015887 5.187795 0.361439 0.359422 11 H -0.000010 -0.000001 0.008217 0.361439 0.564299 -0.027796 12 H -0.000003 0.000029 0.000282 0.359422 -0.027796 0.586404 13 H 0.000015 -0.000007 0.000134 0.364401 -0.028557 -0.039001 14 H -0.000006 0.000106 -0.000168 -0.003963 0.000043 0.005335 15 H 0.000096 -0.000066 -0.000226 -0.000238 -0.000160 -0.000551 16 H 0.000063 0.003350 -0.000066 -0.000027 -0.000001 0.000005 17 H -0.000142 -0.000148 0.000012 -0.000144 0.000003 -0.000008 18 H -0.006115 0.005671 -0.000032 -0.000095 0.000000 0.000003 19 H -0.000951 -0.005279 -0.000143 0.000005 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000041 0.005434 -0.005872 -0.043301 -0.034024 0.377815 2 C 0.000163 -0.034509 -0.030413 0.377750 0.367322 -0.044093 3 C -0.000989 0.365916 0.354501 -0.039646 -0.031308 -0.003391 4 C -0.033709 -0.039607 -0.032802 -0.002794 0.003672 0.000174 5 C -0.000951 0.002088 -0.003191 0.000629 0.000535 -0.001565 6 C -0.000116 0.000090 0.001172 -0.003865 0.004656 -0.040125 7 H 0.000015 -0.000006 0.000096 0.000063 -0.000142 -0.006115 8 H -0.000007 0.000106 -0.000066 0.003350 -0.000148 0.005671 9 H 0.000134 -0.000168 -0.000226 -0.000066 0.000012 -0.000032 10 C 0.364401 -0.003963 -0.000238 -0.000027 -0.000144 -0.000095 11 H -0.028557 0.000043 -0.000160 -0.000001 0.000003 0.000000 12 H -0.039001 0.005335 -0.000551 0.000005 -0.000008 0.000003 13 H 0.587314 -0.000851 0.003557 0.000003 0.000007 -0.000010 14 H -0.000851 0.613681 -0.041785 -0.005756 -0.001265 0.000095 15 H 0.003557 -0.041785 0.612508 0.005594 -0.005256 0.003243 16 H 0.000003 -0.005756 0.005594 0.608523 -0.037501 0.006039 17 H 0.000007 -0.001265 -0.005256 -0.037501 0.611838 -0.003737 18 H -0.000010 0.000095 0.003243 0.006039 -0.003737 0.609379 19 H -0.000001 -0.000137 -0.000149 -0.003705 -0.003149 -0.037254 19 1 C 0.368285 2 C -0.034101 3 C 0.004731 4 C 0.000470 5 C 0.004250 6 C -0.032297 7 H -0.000951 8 H -0.005279 9 H -0.000143 10 C 0.000005 11 H -0.000000 12 H 0.000000 13 H -0.000001 14 H -0.000137 15 H -0.000149 16 H -0.003705 17 H -0.003149 18 H -0.037254 19 H 0.610743 Mulliken charges: 1 1 C -0.262323 2 C -0.262750 3 C -0.320511 4 C 0.185565 5 C -0.170465 6 C -0.291132 7 H 0.136980 8 H 0.140217 9 H 0.108829 10 C -0.512593 11 H 0.149864 12 H 0.148355 13 H 0.148638 14 H 0.135258 15 H 0.140038 16 H 0.134707 17 H 0.128640 18 H 0.133999 19 H 0.128682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000358 2 C 0.000597 3 C -0.045214 4 C 0.185565 5 C -0.061636 6 C -0.013935 10 C -0.065735 APT charges: 1 1 C 0.112101 2 C 0.117502 3 C 0.105813 4 C 0.063471 5 C -0.037681 6 C 0.130883 7 H -0.058636 8 H -0.066890 9 H -0.025027 10 C 0.085703 11 H -0.023496 12 H -0.040677 13 H -0.036492 14 H -0.051911 15 H -0.059349 16 H -0.050451 17 H -0.058988 18 H -0.048868 19 H -0.057006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006227 2 C 0.008063 3 C -0.005447 4 C 0.063471 5 C -0.062709 6 C 0.005356 10 C -0.014962 Electronic spatial extent (au): = 827.9655 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0445 Y= -0.2092 Z= 0.0241 Tot= 0.2152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9583 YY= -43.8480 ZZ= -45.2629 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3981 YY= 0.5084 ZZ= -0.9065 XY= 0.3644 XZ= -0.0998 YZ= -0.1645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2401 YYY= 2.0580 ZZZ= 0.3074 XYY= -0.7260 XXY= 0.2973 XXZ= -0.5106 XZZ= 0.6929 YZZ= -1.5750 YYZ= 0.1845 XYZ= -0.2065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.4654 YYYY= -352.5551 ZZZZ= -92.1421 XXXY= -0.8861 XXXZ= -1.1669 YYYX= -3.0487 YYYZ= 0.3156 ZZZX= -1.0473 ZZZY= -0.6842 XXYY= -171.7569 XXZZ= -129.8371 YYZZ= -75.4472 XXYZ= 0.0098 YYXZ= 1.9152 ZZXY= 3.2192 N-N= 3.055645178258D+02 E-N=-1.244172571430D+03 KE= 2.711879965372D+02 Exact polarizability: 81.865 6.321 77.556 -0.864 -1.452 54.560 Approx polarizability: 103.754 15.051 114.021 -2.115 -3.499 81.498 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 --- -3.2273 -0.0009 -0.0006 -0.0005 6.4547 12.8603 Low frequencies --- 127.8795 183.8642 253.2779 Diagonal vibrational polarizability: 0.8435517 0.9802289 2.5834392 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 -- 127.8793 183.8641 253.2778 Red. masses -- 2.0988 1.1189 1.8087 Frc consts -- 0.0202 0.0223 0.0684 IR Inten -- 0.0792 0.6847 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.12 -0.01 -0.01 0.02 0.05 0.03 -0.07 2 6 -0.06 0.01 -0.06 -0.00 0.02 -0.04 0.03 -0.04 0.08 3 6 0.01 0.02 0.19 0.01 -0.00 -0.01 -0.02 -0.01 -0.06 4 6 -0.01 -0.00 0.05 -0.00 -0.01 -0.03 -0.01 0.00 0.05 5 6 -0.00 -0.00 0.05 0.00 -0.01 -0.05 -0.02 0.02 0.19 6 6 -0.00 0.02 0.09 0.00 0.01 0.05 -0.02 -0.00 -0.06 7 1 -0.02 -0.07 0.21 -0.06 -0.03 0.13 0.13 0.05 -0.20 8 1 -0.02 0.20 0.12 0.07 0.08 0.10 -0.22 -0.10 -0.15 9 1 -0.00 -0.01 -0.05 0.00 -0.01 -0.09 -0.02 0.02 0.31 10 6 -0.01 -0.01 -0.15 0.00 0.01 0.03 -0.02 0.02 -0.08 11 1 -0.02 -0.02 -0.23 -0.00 -0.01 -0.48 -0.01 0.01 -0.42 12 1 0.12 -0.02 -0.22 -0.04 -0.45 0.36 0.08 -0.23 0.04 13 1 -0.14 -0.01 -0.21 0.05 0.50 0.32 -0.13 0.28 0.02 14 1 -0.07 -0.11 0.39 0.00 -0.02 0.02 0.03 0.08 -0.20 15 1 0.20 0.19 0.28 0.04 0.01 0.00 -0.15 -0.13 -0.12 16 1 -0.25 0.04 -0.07 -0.03 0.08 -0.04 0.13 -0.23 0.07 17 1 -0.01 -0.01 -0.17 0.01 0.00 -0.10 -0.01 -0.01 0.27 18 1 0.26 -0.10 -0.12 -0.03 -0.06 0.01 0.21 0.10 -0.06 19 1 0.02 -0.01 -0.32 -0.00 -0.00 0.04 0.02 0.03 -0.22 4 5 6 A A A Frequencies -- 304.2166 333.6320 430.6913 Red. masses -- 1.7230 2.4261 2.8868 Frc consts -- 0.0940 0.1591 0.3155 IR Inten -- 1.1808 0.3848 0.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 0.01 0.06 0.02 -0.17 0.04 -0.07 2 6 -0.02 0.07 -0.10 0.06 0.05 -0.03 -0.07 -0.09 0.00 3 6 0.02 0.01 0.04 0.05 -0.13 0.02 -0.05 -0.10 -0.00 4 6 0.02 0.01 0.10 -0.01 -0.14 0.05 0.14 -0.01 0.18 5 6 0.02 0.02 0.08 -0.03 -0.14 -0.00 0.03 0.04 -0.06 6 6 0.03 -0.05 -0.10 -0.06 0.00 -0.01 -0.02 0.14 -0.00 7 1 0.17 0.08 -0.35 -0.14 0.05 -0.04 -0.07 -0.01 0.21 8 1 -0.08 -0.34 -0.21 -0.09 -0.00 -0.02 0.07 0.34 0.09 9 1 0.03 0.02 0.07 -0.09 -0.18 -0.03 -0.10 -0.04 -0.19 10 6 0.02 -0.03 -0.05 -0.02 0.22 -0.02 0.18 -0.00 -0.02 11 1 -0.02 -0.06 -0.21 0.33 0.37 -0.01 0.17 -0.01 -0.12 12 1 0.17 -0.13 -0.06 -0.18 0.41 -0.07 0.34 -0.02 -0.09 13 1 -0.09 0.03 -0.06 -0.26 0.33 -0.05 0.01 0.01 -0.08 14 1 -0.04 0.02 0.08 0.12 -0.16 -0.01 -0.14 0.14 -0.20 15 1 0.14 -0.01 0.05 0.12 -0.19 0.00 -0.13 -0.34 -0.11 16 1 -0.12 0.30 -0.08 0.00 0.15 -0.02 -0.06 -0.23 -0.01 17 1 0.01 0.02 -0.33 0.16 0.07 -0.13 0.03 0.01 0.15 18 1 -0.34 -0.01 0.07 -0.02 0.06 0.01 -0.29 0.06 -0.08 19 1 -0.02 -0.05 0.33 0.01 0.11 0.04 -0.15 -0.02 0.06 7 8 9 A A A Frequencies -- 442.5365 504.9979 628.2796 Red. masses -- 2.1086 3.3543 2.2070 Frc consts -- 0.2433 0.5040 0.5133 IR Inten -- 1.6567 0.2086 0.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 0.03 -0.00 -0.09 -0.01 0.01 -0.05 0.05 2 6 -0.04 0.10 0.04 0.20 -0.13 -0.08 -0.03 0.01 0.04 3 6 -0.07 0.01 -0.02 0.15 0.12 -0.02 0.01 0.03 0.00 4 6 -0.05 0.01 0.18 -0.05 0.10 0.19 0.07 0.01 -0.03 5 6 0.04 -0.06 -0.11 -0.11 0.09 -0.09 -0.10 0.07 -0.03 6 6 0.07 -0.03 0.00 -0.11 -0.10 0.02 -0.17 -0.11 0.04 7 1 -0.05 0.02 0.01 -0.10 -0.17 0.12 -0.06 0.01 -0.16 8 1 0.13 -0.02 0.02 -0.00 -0.01 0.08 -0.19 -0.33 -0.03 9 1 0.09 -0.04 -0.33 -0.03 0.12 -0.28 -0.13 0.04 -0.17 10 6 -0.08 -0.04 -0.00 -0.09 0.04 0.00 0.19 0.02 -0.01 11 1 -0.14 -0.07 -0.07 -0.08 0.04 -0.09 0.22 0.04 0.03 12 1 0.11 -0.07 -0.08 0.08 0.05 -0.09 0.12 0.04 0.01 13 1 -0.20 -0.07 -0.07 -0.29 0.04 -0.07 0.23 0.03 0.01 14 1 0.02 0.25 -0.37 0.04 0.20 -0.02 0.02 0.13 -0.11 15 1 -0.21 -0.38 -0.19 0.27 -0.02 -0.06 -0.13 -0.05 -0.04 16 1 -0.09 0.25 0.05 0.35 -0.31 -0.08 -0.12 0.26 0.05 17 1 -0.06 0.04 -0.14 0.05 -0.13 0.17 -0.02 -0.06 -0.23 18 1 0.31 0.04 0.04 -0.16 -0.19 -0.03 0.43 -0.09 0.08 19 1 0.08 -0.04 -0.18 0.03 0.14 0.16 -0.08 0.11 -0.37 10 11 12 A A A Frequencies -- 771.4545 821.1131 840.6247 Red. masses -- 2.6025 1.2575 1.5286 Frc consts -- 0.9126 0.4995 0.6364 IR Inten -- 1.1377 5.3409 1.7476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.03 -0.03 0.02 0.02 0.01 0.09 2 6 -0.07 0.13 0.00 0.02 -0.03 0.05 -0.03 -0.03 -0.06 3 6 -0.01 0.21 -0.07 0.01 -0.02 0.00 -0.04 -0.05 -0.09 4 6 -0.01 -0.06 0.05 0.00 0.01 0.01 0.01 -0.01 0.06 5 6 0.04 -0.18 -0.01 -0.04 0.04 -0.06 -0.02 0.02 -0.08 6 6 -0.05 -0.12 -0.02 -0.01 -0.01 -0.09 0.03 0.08 0.04 7 1 -0.27 -0.16 0.15 -0.18 -0.15 0.19 0.01 0.26 -0.20 8 1 0.01 0.11 0.06 0.18 0.27 0.06 0.11 -0.24 -0.02 9 1 0.07 -0.14 0.31 -0.05 0.09 0.71 -0.10 -0.00 0.24 10 6 0.12 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.03 11 1 0.21 0.02 -0.08 -0.00 -0.00 -0.10 -0.01 -0.01 -0.08 12 1 0.22 0.01 -0.05 0.15 0.01 -0.06 0.16 -0.00 -0.05 13 1 -0.04 0.01 -0.04 -0.14 -0.00 -0.05 -0.16 -0.01 -0.04 14 1 -0.01 0.06 0.11 0.06 -0.05 -0.01 -0.24 -0.25 0.29 15 1 0.14 0.32 -0.00 -0.10 0.05 0.02 0.30 0.23 0.06 16 1 0.19 -0.18 -0.00 -0.12 0.24 0.06 0.26 -0.10 -0.04 17 1 -0.31 0.12 0.38 0.04 -0.12 -0.27 -0.09 -0.01 0.14 18 1 -0.14 0.03 -0.04 0.00 0.13 0.03 0.34 -0.09 0.10 19 1 0.00 -0.03 0.07 0.04 -0.04 0.04 -0.05 -0.03 -0.24 13 14 15 A A A Frequencies -- 871.4899 908.1407 947.9882 Red. masses -- 2.2612 2.2446 1.3672 Frc consts -- 1.0119 1.0907 0.7239 IR Inten -- 0.5151 1.1348 3.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.06 -0.01 -0.13 0.01 0.03 0.01 -0.04 2 6 0.01 -0.12 -0.07 -0.09 0.03 0.06 0.00 0.04 -0.05 3 6 -0.11 0.07 0.01 0.14 0.09 -0.02 -0.00 0.00 0.09 4 6 -0.02 -0.03 -0.00 0.03 -0.09 -0.00 -0.00 -0.01 -0.02 5 6 -0.07 -0.04 0.03 -0.11 0.04 0.01 -0.03 0.01 -0.09 6 6 -0.03 0.11 -0.02 0.09 0.13 -0.03 0.01 0.00 0.09 7 1 -0.17 0.21 -0.08 0.21 0.08 -0.04 0.06 0.19 -0.18 8 1 -0.18 0.17 -0.06 0.07 0.05 -0.05 0.03 -0.34 -0.00 9 1 -0.17 -0.11 -0.20 -0.32 -0.08 -0.09 -0.05 0.04 0.50 10 6 0.07 -0.01 -0.01 -0.03 -0.06 -0.00 0.01 -0.00 -0.00 11 1 0.14 0.02 0.02 0.38 0.11 0.00 0.04 0.01 -0.01 12 1 0.00 0.01 0.01 -0.26 0.14 -0.02 -0.02 0.02 -0.00 13 1 0.09 0.02 0.01 -0.22 0.15 0.03 -0.00 0.01 -0.00 14 1 -0.23 0.14 0.03 0.26 0.10 -0.12 0.13 0.14 -0.17 15 1 -0.17 0.07 0.01 0.10 -0.04 -0.07 -0.23 -0.21 -0.01 16 1 -0.08 -0.10 -0.07 -0.06 0.02 0.06 -0.18 -0.31 -0.09 17 1 -0.22 -0.27 -0.16 -0.25 -0.05 0.06 0.07 0.14 0.18 18 1 -0.20 0.02 0.03 0.03 -0.11 0.01 -0.14 -0.34 -0.08 19 1 0.31 0.05 0.47 -0.03 -0.44 -0.06 0.07 0.10 0.14 16 17 18 A A A Frequencies -- 982.8632 1027.2197 1062.3066 Red. masses -- 2.5424 1.5225 1.3438 Frc consts -- 1.4470 0.9465 0.8935 IR Inten -- 1.4679 0.3086 2.0470 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.04 -0.02 0.07 -0.02 0.00 -0.02 -0.04 2 6 -0.01 0.17 0.01 0.05 -0.00 -0.01 0.01 -0.00 0.04 3 6 -0.07 -0.16 -0.02 -0.09 0.01 -0.01 0.01 0.00 -0.03 4 6 -0.06 0.02 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.08 5 6 -0.16 0.12 0.02 -0.04 0.06 0.01 0.01 -0.01 0.01 6 6 0.04 -0.08 -0.03 0.06 -0.07 0.01 -0.01 0.02 0.04 7 1 0.10 -0.23 0.14 0.23 -0.20 0.09 0.05 0.09 -0.07 8 1 0.07 0.12 0.03 0.18 -0.08 0.05 -0.12 -0.07 -0.02 9 1 -0.15 0.11 -0.20 -0.01 0.07 -0.09 0.01 -0.03 -0.25 10 6 0.08 0.04 -0.00 0.01 -0.11 0.02 0.00 0.02 0.13 11 1 -0.06 -0.02 0.01 0.54 0.11 -0.06 -0.08 -0.02 -0.24 12 1 0.18 -0.05 0.01 -0.19 0.18 -0.07 0.55 0.03 -0.16 13 1 0.16 -0.05 -0.02 -0.36 0.17 0.03 -0.48 -0.10 -0.14 14 1 0.05 -0.35 0.10 -0.26 0.05 0.09 0.19 -0.15 -0.01 15 1 0.17 -0.07 0.04 -0.19 0.17 0.04 -0.19 0.20 0.02 16 1 0.20 -0.10 0.01 0.02 0.04 -0.01 -0.19 0.01 0.02 17 1 0.01 0.27 0.32 0.19 0.06 -0.04 0.07 0.00 -0.07 18 1 -0.20 -0.06 -0.06 -0.00 0.10 -0.02 -0.11 -0.11 -0.05 19 1 0.18 -0.29 0.25 -0.01 0.24 0.00 0.03 -0.01 0.08 19 20 21 A A A Frequencies -- 1071.6281 1111.4484 1116.0207 Red. masses -- 2.0634 1.5017 1.8616 Frc consts -- 1.3961 1.0930 1.3661 IR Inten -- 0.9146 4.3625 0.7782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.11 -0.02 -0.02 0.09 -0.01 -0.02 0.01 0.11 2 6 0.18 0.03 0.01 -0.02 -0.06 -0.00 -0.01 0.02 -0.11 3 6 -0.10 0.07 0.04 0.03 0.04 -0.01 0.00 -0.00 0.11 4 6 -0.06 -0.03 0.01 -0.04 -0.04 0.01 0.01 -0.01 -0.11 5 6 -0.04 -0.09 0.01 -0.09 -0.03 0.00 -0.01 0.02 0.10 6 6 0.05 0.08 -0.02 0.10 -0.03 0.02 0.01 -0.01 -0.12 7 1 0.14 0.04 -0.01 0.41 -0.21 0.09 -0.33 -0.05 0.11 8 1 0.08 -0.01 -0.03 0.28 -0.16 0.06 0.47 0.10 0.07 9 1 -0.30 -0.23 0.02 -0.33 -0.17 -0.01 -0.06 -0.03 -0.13 10 6 0.04 0.05 -0.01 0.03 0.07 -0.00 -0.01 0.01 0.05 11 1 -0.14 -0.03 0.02 -0.25 -0.04 0.01 -0.04 -0.01 -0.11 12 1 0.12 -0.08 0.03 0.18 -0.10 0.03 0.19 0.03 -0.06 13 1 0.20 -0.07 -0.01 0.19 -0.10 -0.03 -0.19 -0.05 -0.06 14 1 -0.20 0.15 0.03 0.15 -0.03 -0.03 -0.02 0.22 -0.12 15 1 -0.26 0.13 0.04 0.04 -0.00 -0.03 -0.05 -0.29 -0.02 16 1 0.25 0.23 0.03 -0.14 -0.03 -0.01 0.12 -0.24 -0.12 17 1 0.45 0.15 -0.07 -0.23 -0.19 -0.09 -0.08 0.07 0.19 18 1 0.08 -0.22 -0.02 0.02 0.20 0.00 0.26 -0.18 0.11 19 1 -0.11 -0.25 -0.17 -0.03 0.39 -0.01 -0.08 0.12 -0.18 22 23 24 A A A Frequencies -- 1179.2332 1181.9745 1213.2595 Red. masses -- 1.2289 2.5425 1.4204 Frc consts -- 1.0068 2.0928 1.2319 IR Inten -- 2.2085 2.5058 0.3162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.05 -0.05 -0.00 -0.03 -0.08 0.00 2 6 0.00 0.00 -0.03 0.00 0.08 0.02 0.06 0.05 -0.00 3 6 -0.02 0.00 0.07 -0.04 0.00 -0.03 -0.08 -0.02 0.03 4 6 0.02 -0.02 -0.08 0.29 -0.08 0.02 -0.05 0.02 0.02 5 6 -0.00 -0.00 -0.05 0.05 0.04 -0.01 0.07 0.00 -0.01 6 6 0.00 -0.01 0.05 -0.09 -0.02 -0.03 -0.04 0.07 -0.03 7 1 0.31 -0.10 0.00 0.18 -0.20 0.07 0.25 -0.09 0.02 8 1 -0.39 0.09 -0.06 -0.01 0.02 0.01 -0.08 0.09 -0.04 9 1 -0.01 0.00 0.13 -0.47 -0.26 0.01 0.09 0.02 0.02 10 6 -0.00 0.01 0.04 -0.13 0.04 -0.01 0.02 -0.03 -0.00 11 1 -0.03 -0.01 -0.09 -0.41 -0.07 0.04 0.16 0.03 0.01 12 1 0.14 0.03 -0.05 -0.15 -0.05 0.05 -0.04 0.03 -0.01 13 1 -0.15 -0.04 -0.04 -0.09 -0.03 -0.02 -0.01 0.04 0.02 14 1 -0.21 0.24 -0.04 -0.22 0.05 0.07 0.39 -0.30 -0.04 15 1 0.22 -0.33 -0.03 -0.16 0.21 0.05 -0.02 -0.06 0.02 16 1 0.39 0.14 0.01 0.01 -0.00 0.02 0.20 0.06 0.01 17 1 -0.16 -0.06 0.03 -0.15 0.03 0.08 -0.44 -0.22 -0.01 18 1 -0.01 0.39 0.03 -0.06 -0.18 -0.02 0.04 -0.21 -0.00 19 1 -0.00 -0.13 -0.01 0.07 0.26 0.10 -0.04 0.50 -0.02 25 26 27 A A A Frequencies -- 1282.2281 1309.8565 1352.8345 Red. masses -- 1.2819 1.1794 1.2795 Frc consts -- 1.2418 1.1922 1.3797 IR Inten -- 1.7127 1.9943 0.7561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.11 0.02 -0.02 0.05 -0.02 0.05 -0.00 2 6 0.01 -0.00 0.10 -0.03 -0.00 0.05 0.04 0.03 0.02 3 6 -0.03 0.00 -0.01 0.02 0.00 -0.04 0.05 -0.03 -0.01 4 6 -0.00 0.00 -0.04 -0.05 0.02 -0.02 0.01 -0.09 0.01 5 6 0.01 0.01 0.03 0.01 -0.03 -0.01 -0.06 -0.01 -0.00 6 6 -0.02 0.02 0.02 -0.01 0.02 -0.04 -0.01 0.03 -0.02 7 1 -0.26 0.18 -0.07 0.28 -0.18 0.07 0.17 -0.07 0.02 8 1 0.43 -0.29 0.09 -0.22 0.21 -0.07 0.03 0.02 -0.01 9 1 -0.02 -0.02 -0.01 0.00 -0.03 0.04 0.56 0.34 -0.01 10 6 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.03 -0.00 11 1 0.02 0.00 -0.03 0.05 0.01 -0.04 -0.08 -0.01 0.00 12 1 0.01 0.02 -0.02 0.05 0.02 -0.02 0.04 -0.07 0.04 13 1 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.04 -0.07 -0.04 14 1 -0.24 0.12 0.04 -0.30 0.16 0.04 -0.32 0.18 0.06 15 1 0.45 -0.25 -0.05 0.37 -0.14 -0.06 -0.22 0.12 0.03 16 1 0.13 0.26 0.13 -0.35 -0.09 0.03 -0.02 0.02 0.02 17 1 -0.13 -0.13 -0.10 0.29 0.17 0.05 -0.35 -0.19 -0.03 18 1 -0.18 -0.16 -0.13 0.08 -0.37 0.03 0.00 -0.33 -0.03 19 1 0.05 0.15 0.10 0.02 0.31 0.05 -0.02 -0.14 -0.03 28 29 30 A A A Frequencies -- 1386.8720 1394.7791 1400.9550 Red. masses -- 1.4265 1.6840 1.4900 Frc consts -- 1.6166 1.9303 1.7230 IR Inten -- 0.9114 4.9992 1.5321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.06 0.09 0.02 -0.03 -0.16 -0.01 2 6 -0.08 -0.03 0.01 0.13 0.01 0.02 0.06 0.07 -0.00 3 6 0.04 -0.01 0.01 -0.11 0.05 -0.01 -0.01 -0.01 -0.02 4 6 0.02 -0.02 0.01 0.06 -0.02 -0.01 0.01 -0.05 0.00 5 6 -0.06 0.01 -0.00 -0.02 0.04 -0.01 -0.04 0.01 0.00 6 6 0.14 -0.06 0.00 0.10 -0.07 0.01 0.06 0.02 0.02 7 1 -0.35 0.21 -0.08 -0.27 0.09 -0.02 -0.24 0.20 -0.06 8 1 -0.35 0.26 -0.09 -0.34 0.18 -0.07 -0.02 -0.02 -0.02 9 1 0.01 0.05 0.00 -0.14 -0.03 0.01 0.22 0.16 -0.02 10 6 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 11 1 -0.09 -0.02 0.02 -0.06 -0.02 -0.01 -0.06 -0.01 -0.00 12 1 -0.03 -0.02 0.04 -0.06 0.03 0.01 -0.02 -0.04 0.04 13 1 -0.03 -0.00 -0.03 -0.06 0.01 -0.02 -0.01 -0.05 -0.04 14 1 0.01 0.03 -0.00 0.15 -0.16 0.00 -0.16 0.08 0.01 15 1 -0.17 0.08 0.02 0.35 -0.20 -0.05 0.07 0.04 0.00 16 1 0.39 0.29 0.07 -0.39 -0.14 -0.03 -0.38 -0.24 -0.05 17 1 0.08 0.07 0.04 -0.24 -0.22 -0.08 -0.04 0.04 0.06 18 1 -0.01 -0.28 -0.04 0.07 -0.27 -0.00 0.06 0.60 0.06 19 1 -0.01 0.45 0.02 -0.08 -0.29 -0.09 -0.03 0.39 -0.01 31 32 33 A A A Frequencies -- 1414.5308 1443.0969 1504.1011 Red. masses -- 1.7128 1.2690 1.0855 Frc consts -- 2.0193 1.5570 1.4469 IR Inten -- 0.3204 1.1816 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 0.02 2 6 0.05 0.07 0.01 0.00 0.01 -0.00 0.02 -0.01 -0.01 3 6 0.11 -0.12 -0.01 -0.00 0.00 -0.00 0.03 0.05 -0.02 4 6 -0.08 0.13 -0.01 0.03 -0.01 0.00 -0.01 -0.01 -0.01 5 6 0.05 -0.02 -0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 6 6 0.03 -0.03 0.01 0.02 -0.01 0.00 -0.02 -0.03 0.01 7 1 -0.15 0.04 0.01 -0.06 0.03 -0.01 0.11 0.14 -0.25 8 1 -0.13 0.01 -0.03 -0.05 0.03 -0.01 0.12 0.25 0.12 9 1 -0.44 -0.30 0.02 -0.02 0.00 0.00 -0.03 -0.01 0.00 10 6 0.02 -0.03 0.00 -0.15 -0.00 0.00 0.01 -0.00 -0.02 11 1 0.06 -0.01 -0.01 0.48 0.24 -0.02 -0.03 -0.01 0.23 12 1 -0.02 0.11 -0.07 0.52 -0.09 -0.24 0.10 -0.09 0.00 13 1 -0.02 0.10 0.06 0.54 -0.07 0.22 -0.10 0.15 0.03 14 1 -0.41 0.23 0.04 -0.02 -0.02 0.03 -0.13 -0.25 0.42 15 1 -0.26 0.17 0.07 -0.03 -0.02 -0.01 -0.25 -0.39 -0.20 16 1 -0.10 -0.11 -0.01 -0.01 0.00 -0.00 -0.14 0.17 -0.00 17 1 -0.42 -0.19 -0.03 -0.03 -0.01 0.01 -0.04 0.03 0.20 18 1 -0.05 -0.01 -0.02 -0.00 0.00 -0.00 -0.24 0.03 -0.01 19 1 -0.04 -0.01 -0.07 -0.01 0.03 -0.01 -0.04 0.02 -0.23 34 35 36 A A A Frequencies -- 1509.2714 1512.0099 1519.2469 Red. masses -- 1.0526 1.0798 1.0854 Frc consts -- 1.4127 1.4545 1.4760 IR Inten -- 7.2584 0.8595 3.5074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 -0.04 2 6 -0.01 0.01 0.01 0.01 -0.00 0.00 0.02 -0.03 -0.04 3 6 -0.00 -0.00 0.00 -0.02 -0.04 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 6 6 0.01 0.03 -0.01 -0.03 -0.05 0.02 -0.01 -0.01 0.00 7 1 -0.09 -0.11 0.21 0.19 0.21 -0.40 0.05 0.04 -0.09 8 1 -0.10 -0.21 -0.10 0.19 0.41 0.19 0.06 0.07 0.04 9 1 0.01 0.01 0.01 -0.03 -0.02 0.00 0.01 -0.00 -0.00 10 6 -0.00 -0.00 -0.05 -0.01 0.01 -0.02 0.00 -0.02 -0.00 11 1 0.02 0.03 0.65 0.11 0.06 0.21 -0.12 -0.06 0.02 12 1 0.29 -0.33 0.05 0.08 -0.23 0.10 0.05 0.17 -0.14 13 1 -0.28 0.34 0.04 -0.11 -0.01 -0.06 0.05 0.19 0.12 14 1 -0.01 0.02 -0.02 0.08 0.23 -0.35 0.01 0.02 -0.05 15 1 0.04 -0.00 0.00 0.22 0.31 0.16 0.00 0.05 0.02 16 1 0.04 -0.07 0.00 -0.02 0.00 0.00 -0.20 0.40 -0.01 17 1 0.02 -0.01 -0.08 -0.02 -0.01 0.01 -0.11 0.05 0.43 18 1 0.12 -0.01 0.00 -0.09 -0.01 -0.00 0.47 0.02 0.01 19 1 0.02 -0.01 0.12 -0.02 -0.01 -0.08 0.09 -0.06 0.46 37 38 39 A A A Frequencies -- 1523.3882 1531.7216 1751.7113 Red. masses -- 1.0621 1.1029 6.4521 Frc consts -- 1.4522 1.5245 11.6648 IR Inten -- 5.0098 1.0544 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.05 0.00 -0.03 -0.01 -0.01 0.00 2 6 -0.01 0.02 0.02 -0.02 0.04 0.03 0.01 0.01 -0.00 3 6 -0.01 0.00 0.00 0.02 0.02 -0.01 -0.02 -0.04 0.00 4 6 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.28 0.42 -0.04 5 6 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.31 -0.36 0.03 6 6 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.04 0.04 -0.00 7 1 0.07 0.05 -0.09 0.08 0.12 -0.22 0.23 0.01 -0.07 8 1 0.05 0.10 0.04 0.09 0.22 0.10 0.16 0.05 0.05 9 1 0.09 0.05 -0.00 -0.03 -0.02 0.00 0.42 -0.02 -0.01 10 6 0.01 -0.05 -0.00 -0.00 0.01 0.00 -0.04 -0.03 0.00 11 1 -0.34 -0.17 0.05 0.04 0.02 -0.03 0.19 0.07 -0.00 12 1 0.13 0.41 -0.35 -0.03 -0.05 0.05 -0.15 -0.08 0.11 13 1 0.12 0.47 0.31 -0.01 -0.08 -0.05 -0.18 -0.08 -0.09 14 1 0.04 0.03 -0.06 -0.07 -0.11 0.20 0.12 -0.21 0.10 15 1 0.06 0.05 0.03 -0.13 -0.17 -0.09 0.02 -0.17 -0.06 16 1 0.11 -0.21 0.00 0.21 -0.38 0.00 -0.01 0.00 -0.01 17 1 0.07 -0.02 -0.23 0.07 -0.05 -0.42 -0.06 -0.01 0.02 18 1 -0.12 0.00 -0.00 0.43 -0.00 0.01 -0.01 0.02 0.01 19 1 -0.03 0.04 -0.13 0.06 -0.03 0.42 -0.01 0.06 -0.03 40 41 42 A A A Frequencies -- 2998.6709 2998.7805 3022.1405 Red. masses -- 1.0690 1.0693 1.0419 Frc consts -- 5.6633 5.6653 5.6069 IR Inten -- 68.7182 0.9803 36.1676 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 3 6 0.01 0.03 -0.04 -0.01 -0.03 0.04 -0.00 -0.00 -0.02 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.02 0.02 -0.04 0.02 0.02 -0.04 -0.00 0.00 0.00 7 1 -0.04 -0.12 -0.11 -0.05 -0.12 -0.12 -0.00 -0.00 -0.00 8 1 -0.20 -0.14 0.61 -0.22 -0.15 0.65 0.00 0.00 -0.01 9 1 -0.00 0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.01 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.02 -0.00 11 1 0.01 -0.03 0.00 -0.01 0.03 -0.00 -0.13 0.34 -0.01 12 1 0.02 0.02 0.04 -0.02 -0.03 -0.04 -0.23 -0.32 -0.49 13 1 0.02 0.03 -0.05 -0.02 -0.03 0.05 -0.20 -0.28 0.54 14 1 -0.11 -0.14 -0.15 0.10 0.13 0.14 0.07 0.09 0.08 15 1 -0.06 -0.24 0.64 0.05 0.22 -0.60 -0.01 -0.06 0.14 16 1 0.01 0.01 -0.08 -0.00 -0.00 0.04 0.01 0.01 -0.12 17 1 -0.01 0.03 -0.01 0.03 -0.05 0.02 0.01 -0.03 0.01 18 1 0.01 0.01 -0.08 0.00 0.00 -0.05 0.00 -0.00 0.01 19 1 0.03 0.00 -0.00 0.06 0.00 -0.01 -0.02 -0.00 0.00 43 44 45 A A A Frequencies -- 3026.6570 3030.2594 3041.9812 Red. masses -- 1.0720 1.0701 1.0807 Frc consts -- 5.7858 5.7896 5.8923 IR Inten -- 25.9517 11.1590 45.3136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.03 -0.03 0.00 -0.05 -0.01 0.00 0.01 2 6 0.01 -0.01 -0.05 0.01 -0.01 -0.01 0.02 -0.02 -0.03 3 6 0.02 0.02 0.03 0.01 0.02 0.02 -0.03 -0.03 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.01 -0.01 0.01 0.03 0.03 0.00 0.01 0.01 7 1 0.05 0.12 0.10 -0.14 -0.34 -0.27 -0.04 -0.10 -0.08 8 1 -0.01 -0.01 0.02 0.02 0.02 -0.05 0.01 0.01 -0.02 9 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 10 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 11 1 -0.03 0.07 -0.00 -0.01 0.04 -0.00 0.01 -0.03 0.00 12 1 -0.04 -0.05 -0.08 -0.02 -0.03 -0.04 0.00 -0.00 0.00 13 1 -0.04 -0.06 0.12 -0.02 -0.03 0.06 0.03 0.04 -0.07 14 1 -0.24 -0.33 -0.30 -0.17 -0.22 -0.20 0.34 0.45 0.41 15 1 0.02 0.05 -0.10 0.01 0.03 -0.07 -0.03 -0.09 0.21 16 1 -0.04 -0.06 0.65 -0.01 -0.02 0.17 -0.04 -0.05 0.51 17 1 -0.11 0.22 -0.08 -0.10 0.19 -0.06 -0.16 0.31 -0.11 18 1 0.03 0.03 -0.40 -0.06 -0.05 0.65 -0.00 0.00 -0.03 19 1 -0.09 -0.00 0.03 0.37 0.00 -0.10 0.14 -0.00 -0.03 46 47 48 A A A Frequencies -- 3046.3814 3065.0652 3075.9422 Red. masses -- 1.0843 1.0996 1.0965 Frc consts -- 5.9288 6.0863 6.1124 IR Inten -- 65.3057 31.4379 60.1269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.00 -0.00 0.00 0.05 0.00 -0.02 2 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.03 -0.05 0.04 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 7 1 0.25 0.62 0.48 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.07 -0.06 0.19 0.00 0.00 -0.00 -0.02 -0.01 0.06 9 1 0.02 -0.04 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.27 0.38 0.54 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 -0.23 -0.32 0.57 0.01 0.01 -0.01 14 1 0.01 0.02 0.02 0.03 0.04 0.03 -0.00 -0.01 -0.00 15 1 -0.00 -0.01 0.01 -0.00 -0.01 0.02 0.01 0.03 -0.08 16 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.03 0.02 -0.27 17 1 -0.08 0.14 -0.05 -0.01 0.03 -0.01 -0.33 0.61 -0.19 18 1 -0.03 -0.03 0.37 0.00 0.00 -0.01 -0.01 -0.01 0.16 19 1 0.30 0.00 -0.08 0.01 0.00 -0.00 -0.59 -0.00 0.13 49 50 51 A A A Frequencies -- 3080.5135 3117.0877 3144.3847 Red. masses -- 1.1053 1.0992 1.0892 Frc consts -- 6.1799 6.2927 6.3447 IR Inten -- 64.9184 22.1467 38.2261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 -0.03 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.04 -0.08 0.01 6 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 0.02 0.04 0.03 8 1 0.03 0.03 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 9 1 -0.00 0.01 -0.00 0.05 -0.08 0.01 -0.49 0.86 -0.06 10 6 -0.00 0.00 0.00 0.01 -0.09 0.00 0.00 -0.01 0.00 11 1 0.00 -0.00 0.00 -0.34 0.86 -0.02 -0.04 0.09 -0.00 12 1 -0.00 -0.01 -0.01 0.10 0.12 0.21 0.00 0.01 0.01 13 1 0.00 0.01 -0.01 0.08 0.09 -0.21 0.00 0.01 -0.01 14 1 -0.03 -0.03 -0.03 0.00 0.01 0.01 -0.01 -0.01 -0.01 15 1 0.01 0.03 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.01 16 1 0.03 0.03 -0.42 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.20 0.38 -0.11 -0.00 0.00 -0.00 0.00 -0.01 0.00 18 1 0.03 0.04 -0.47 0.00 0.00 -0.00 -0.00 -0.00 0.01 19 1 0.59 0.00 -0.13 0.00 0.00 -0.00 0.01 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 96.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.803719 803.863313 1124.162429 X 0.999986 0.005262 -0.000933 Y -0.005264 0.999984 -0.001829 Z 0.000923 0.001834 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21450 0.10775 0.07705 Rotational constants (GHZ): 4.46935 2.24508 1.60541 Zero-point vibrational energy 459369.6 (Joules/Mol) 109.79198 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 183.99 264.54 364.41 437.70 480.02 (Kelvin) 619.67 636.71 726.58 903.95 1109.95 1181.40 1209.47 1253.88 1306.61 1363.94 1414.12 1477.94 1528.42 1541.83 1599.13 1605.70 1696.65 1700.60 1745.61 1844.84 1884.59 1946.43 1995.40 2006.78 2015.66 2035.19 2076.29 2164.07 2171.50 2175.44 2185.86 2191.82 2203.81 2520.32 4314.42 4314.58 4348.19 4354.68 4359.87 4376.73 4383.06 4409.95 4425.59 4432.17 4484.79 4524.07 Zero-point correction= 0.174965 (Hartree/Particle) Thermal correction to Energy= 0.181970 Thermal correction to Enthalpy= 0.182914 Thermal correction to Gibbs Free Energy= 0.144362 Sum of electronic and zero-point Energies= -273.793054 Sum of electronic and thermal Energies= -273.786049 Sum of electronic and thermal Enthalpies= -273.785105 Sum of electronic and thermal Free Energies= -273.823657 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.188 27.070 81.140 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.599 Rotational 0.889 2.981 27.392 Vibrational 112.410 21.109 14.149 Vibration 1 0.611 1.925 2.978 Vibration 2 0.631 1.862 2.289 Vibration 3 0.664 1.757 1.708 Vibration 4 0.695 1.666 1.394 Vibration 5 0.715 1.608 1.242 Vibration 6 0.792 1.403 0.856 Vibration 7 0.802 1.377 0.819 Vibration 8 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.396560D-66 -66.401691 -152.895545 Total V=0 0.119232D+15 14.076393 32.412094 Vib (Bot) 0.495307D-79 -79.305125 -182.606800 Vib (Bot) 1 0.159504D+01 0.202772 0.466899 Vib (Bot) 2 0.109092D+01 0.037791 0.087017 Vib (Bot) 3 0.769379D+00 -0.113859 -0.262171 Vib (Bot) 4 0.623644D+00 -0.205063 -0.472176 Vib (Bot) 5 0.558781D+00 -0.252759 -0.581998 Vib (Bot) 6 0.404337D+00 -0.393256 -0.905506 Vib (Bot) 7 0.389847D+00 -0.409106 -0.942002 Vib (Bot) 8 0.324006D+00 -0.489447 -1.126993 Vib (V=0) 0.148922D+02 1.172959 2.700839 Vib (V=0) 1 0.217157D+01 0.336774 0.775451 Vib (V=0) 2 0.170004D+01 0.230459 0.530652 Vib (V=0) 3 0.141758D+01 0.151546 0.348948 Vib (V=0) 4 0.129933D+01 0.113720 0.261850 Vib (V=0) 5 0.124982D+01 0.096849 0.223003 Vib (V=0) 6 0.114303D+01 0.058058 0.133683 Vib (V=0) 7 0.113402D+01 0.054620 0.125768 Vib (V=0) 8 0.109580D+01 0.039732 0.091486 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.370252D+08 7.568498 17.427110 Rotational 0.216240D+06 5.334936 12.284145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001342 -0.000001418 0.000009996 2 6 -0.000010515 -0.000002588 -0.000007801 3 6 -0.000002981 0.000001066 0.000022712 4 6 0.000003833 0.000006519 -0.000019305 5 6 0.000010370 -0.000006422 0.000005757 6 6 -0.000008926 -0.000004078 -0.000011501 7 1 0.000001397 0.000002389 0.000004828 8 1 -0.000002782 0.000001907 0.000001378 9 1 0.000000323 -0.000000198 -0.000001952 10 6 0.000001974 0.000007457 0.000004002 11 1 -0.000000750 0.000001451 -0.000002862 12 1 -0.000001225 -0.000000380 0.000002456 13 1 -0.000000437 -0.000000761 0.000002905 14 1 0.000004959 -0.000003715 -0.000003691 15 1 -0.000001925 -0.000002048 -0.000006226 16 1 0.000001648 0.000002317 -0.000000855 17 1 0.000001289 -0.000000385 0.000001652 18 1 0.000001451 -0.000002761 0.000001243 19 1 0.000000954 0.000001649 -0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022712 RMS 0.000005825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011929 RMS 0.000002500 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 --- 0.00227 0.00260 0.00431 0.00860 0.01346 Eigenvalues --- 0.01635 0.02778 0.03103 0.04038 0.04068 Eigenvalues --- 0.04194 0.04423 0.04747 0.05763 0.05908 Eigenvalues --- 0.06138 0.06165 0.07118 0.07739 0.08070 Eigenvalues --- 0.08399 0.09228 0.10456 0.10497 0.12346 Eigenvalues --- 0.12701 0.14179 0.14847 0.17888 0.18693 Eigenvalues --- 0.20465 0.21313 0.25702 0.25878 0.26492 Eigenvalues --- 0.29630 0.29714 0.31591 0.31884 0.31986 Eigenvalues --- 0.32696 0.32733 0.32846 0.33163 0.33317 Eigenvalues --- 0.33567 0.33746 0.33978 0.34603 0.35166 Eigenvalues --- 0.58398 Angle between quadratic step and forces= 67.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029655 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89720 -0.00000 0.00000 -0.00001 -0.00001 2.89718 R2 2.90277 0.00000 0.00000 0.00001 0.00001 2.90278 R3 2.07696 0.00000 0.00000 0.00001 0.00001 2.07696 R4 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R5 2.90267 0.00001 0.00000 0.00002 0.00002 2.90269 R6 2.07702 0.00000 0.00000 0.00000 0.00000 2.07702 R7 2.07307 0.00000 0.00000 0.00000 0.00000 2.07307 R8 2.86544 0.00001 0.00000 0.00006 0.00006 2.86550 R9 2.07848 -0.00000 0.00000 -0.00003 -0.00003 2.07846 R10 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 R11 2.53270 -0.00001 0.00000 -0.00002 -0.00002 2.53268 R12 2.84803 0.00000 0.00000 0.00001 0.00001 2.84804 R13 2.85249 0.00001 0.00000 0.00003 0.00003 2.85252 R14 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 R15 2.07703 -0.00000 0.00000 -0.00002 -0.00002 2.07701 R16 2.08304 0.00000 0.00000 0.00001 0.00001 2.08305 R17 2.06915 0.00000 0.00000 0.00000 0.00000 2.06915 R18 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 R19 2.07786 0.00000 0.00000 0.00000 0.00000 2.07787 A1 1.93021 0.00000 0.00000 0.00001 0.00001 1.93022 A2 1.90390 -0.00000 0.00000 -0.00002 -0.00002 1.90388 A3 1.93307 0.00000 0.00000 0.00004 0.00004 1.93311 A4 1.90702 0.00000 0.00000 0.00002 0.00002 1.90704 A5 1.92467 -0.00000 0.00000 -0.00005 -0.00005 1.92463 A6 1.86352 0.00000 0.00000 -0.00000 -0.00000 1.86352 A7 1.93495 -0.00000 0.00000 -0.00008 -0.00008 1.93488 A8 1.90369 0.00000 0.00000 0.00003 0.00003 1.90372 A9 1.93373 0.00000 0.00000 0.00002 0.00002 1.93375 A10 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A11 1.92108 -0.00000 0.00000 -0.00000 -0.00000 1.92108 A12 1.86201 0.00000 0.00000 0.00004 0.00004 1.86204 A13 1.97353 -0.00000 0.00000 -0.00006 -0.00006 1.97347 A14 1.91942 0.00000 0.00000 0.00010 0.00010 1.91952 A15 1.91913 -0.00000 0.00000 -0.00009 -0.00009 1.91904 A16 1.90870 -0.00000 0.00000 0.00005 0.00005 1.90875 A17 1.90207 0.00000 0.00000 -0.00003 -0.00003 1.90204 A18 1.83586 0.00000 0.00000 0.00003 0.00003 1.83589 A19 2.12298 0.00000 0.00000 -0.00002 -0.00002 2.12296 A20 2.02688 -0.00000 0.00000 -0.00000 -0.00000 2.02687 A21 2.13330 0.00000 0.00000 0.00002 0.00002 2.13333 A22 2.17381 0.00000 0.00000 0.00000 0.00000 2.17382 A23 2.07499 0.00000 0.00000 0.00001 0.00001 2.07501 A24 2.03437 -0.00000 0.00000 -0.00002 -0.00002 2.03436 A25 1.95851 -0.00000 0.00000 0.00002 0.00002 1.95853 A26 1.92179 0.00000 0.00000 0.00004 0.00004 1.92183 A27 1.91724 -0.00000 0.00000 -0.00002 -0.00002 1.91722 A28 1.91313 -0.00000 0.00000 0.00000 0.00000 1.91313 A29 1.91114 0.00000 0.00000 -0.00005 -0.00005 1.91109 A30 1.83819 -0.00000 0.00000 0.00001 0.00001 1.83820 A31 1.95214 -0.00000 0.00000 -0.00001 -0.00001 1.95213 A32 1.94216 -0.00000 0.00000 -0.00004 -0.00004 1.94211 A33 1.93977 0.00000 0.00000 0.00002 0.00002 1.93979 A34 1.88623 0.00000 0.00000 0.00002 0.00002 1.88625 A35 1.88360 0.00000 0.00000 0.00003 0.00003 1.88363 A36 1.85601 -0.00000 0.00000 -0.00002 -0.00002 1.85599 D1 -1.05346 -0.00000 0.00000 -0.00010 -0.00010 -1.05356 D2 1.04677 -0.00000 0.00000 -0.00013 -0.00013 1.04664 D3 3.09136 -0.00000 0.00000 -0.00006 -0.00006 3.09130 D4 1.04435 0.00000 0.00000 -0.00009 -0.00009 1.04426 D5 -3.13860 -0.00000 0.00000 -0.00012 -0.00012 -3.13872 D6 -1.09401 0.00000 0.00000 -0.00005 -0.00005 -1.09406 D7 3.09052 0.00000 0.00000 -0.00008 -0.00008 3.09044 D8 -1.09243 0.00000 0.00000 -0.00011 -0.00011 -1.09254 D9 0.95216 0.00000 0.00000 -0.00004 -0.00004 0.95212 D10 0.77062 0.00000 0.00000 -0.00012 -0.00012 0.77050 D11 2.90672 -0.00000 0.00000 -0.00007 -0.00007 2.90665 D12 -1.35970 0.00000 0.00000 -0.00005 -0.00005 -1.35975 D13 -1.32532 0.00000 0.00000 -0.00011 -0.00011 -1.32543 D14 0.81078 -0.00000 0.00000 -0.00006 -0.00006 0.81072 D15 2.82754 0.00000 0.00000 -0.00004 -0.00004 2.82750 D16 2.91471 0.00000 0.00000 -0.00009 -0.00009 2.91462 D17 -1.23237 0.00000 0.00000 -0.00004 -0.00004 -1.23241 D18 0.78439 0.00000 0.00000 -0.00002 -0.00002 0.78437 D19 0.78046 -0.00000 0.00000 0.00037 0.00037 0.78083 D20 2.91961 0.00000 0.00000 0.00047 0.00047 2.92008 D21 -1.34990 0.00000 0.00000 0.00051 0.00051 -1.34939 D22 -1.31797 -0.00000 0.00000 0.00038 0.00038 -1.31759 D23 0.82118 0.00000 0.00000 0.00048 0.00048 0.82166 D24 2.83484 0.00000 0.00000 0.00053 0.00053 2.83537 D25 2.92616 -0.00000 0.00000 0.00034 0.00034 2.92650 D26 -1.21788 0.00000 0.00000 0.00044 0.00044 -1.21744 D27 0.79579 0.00000 0.00000 0.00049 0.00049 0.79628 D28 -0.25203 -0.00000 0.00000 -0.00044 -0.00044 -0.25247 D29 2.89658 -0.00000 0.00000 -0.00056 -0.00056 2.89603 D30 -2.39713 -0.00000 0.00000 -0.00057 -0.00057 -2.39771 D31 0.75148 -0.00001 0.00000 -0.00068 -0.00068 0.75079 D32 1.88787 -0.00000 0.00000 -0.00062 -0.00062 1.88725 D33 -1.24671 -0.00001 0.00000 -0.00074 -0.00074 -1.24744 D34 -0.02033 0.00000 0.00000 0.00022 0.00022 -0.02012 D35 3.12410 0.00000 0.00000 0.00004 0.00004 3.12415 D36 3.11381 0.00000 0.00000 0.00034 0.00034 3.11415 D37 -0.02494 0.00000 0.00000 0.00016 0.00016 -0.02477 D38 3.10963 0.00000 0.00000 -0.00017 -0.00017 3.10946 D39 -1.06194 0.00000 0.00000 -0.00018 -0.00018 -1.06212 D40 1.00305 -0.00000 0.00000 -0.00022 -0.00022 1.00283 D41 -0.02490 -0.00000 0.00000 -0.00029 -0.00029 -0.02518 D42 2.08672 -0.00000 0.00000 -0.00029 -0.00029 2.08642 D43 -2.13148 -0.00000 0.00000 -0.00033 -0.00033 -2.13182 D44 -0.24735 0.00000 0.00000 0.00009 0.00009 -0.24726 D45 -2.38836 -0.00000 0.00000 0.00002 0.00002 -2.38834 D46 1.88644 -0.00000 0.00000 0.00004 0.00004 1.88648 D47 2.89146 0.00000 0.00000 0.00026 0.00026 2.89172 D48 0.75045 -0.00000 0.00000 0.00019 0.00019 0.75064 D49 -1.25793 0.00000 0.00000 0.00021 0.00021 -1.25773 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.072367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5331 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5361 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,19) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.536 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,17) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5163 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1024 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3402 -DE/DX = 0.0 ! ! R12 R(4,10) 1.5071 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5095 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0991 -DE/DX = 0.0 ! ! R16 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0993 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.593 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.0857 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7565 -DE/DX = 0.0 ! ! A4 A(6,1,18) 109.2645 -DE/DX = 0.0 ! ! A5 A(6,1,19) 110.2757 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.7718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8646 -DE/DX = 0.0 ! ! A8 A(1,2,16) 109.0736 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.7945 -DE/DX = 0.0 ! ! A10 A(3,2,16) 109.2465 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.0698 -DE/DX = 0.0 ! ! A12 A(16,2,17) 106.6852 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.0747 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.9746 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.958 -DE/DX = 0.0 ! ! A16 A(4,3,14) 109.3604 -DE/DX = 0.0 ! ! A17 A(4,3,15) 108.9806 -DE/DX = 0.0 ! ! A18 A(14,3,15) 105.187 -DE/DX = 0.0 ! ! A19 A(3,4,5) 121.6381 -DE/DX = 0.0 ! ! A20 A(3,4,10) 116.1314 -DE/DX = 0.0 ! ! A21 A(5,4,10) 122.2293 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5504 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.8884 -DE/DX = 0.0 ! ! A24 A(6,5,9) 116.5611 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.2144 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.1107 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.8498 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.6142 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.5003 -DE/DX = 0.0 ! ! A30 A(7,6,8) 105.3205 -DE/DX = 0.0 ! ! A31 A(4,10,11) 111.8494 -DE/DX = 0.0 ! ! A32 A(4,10,12) 111.2773 -DE/DX = 0.0 ! ! A33 A(4,10,13) 111.1407 -DE/DX = 0.0 ! ! A34 A(11,10,12) 108.0729 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.9225 -DE/DX = 0.0 ! ! A36 A(12,10,13) 106.3416 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.3588 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 59.9757 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 177.122 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.8369 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) -179.8286 -DE/DX = 0.0 ! ! D6 D(18,1,2,17) -62.6823 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 177.0739 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -62.5916 -DE/DX = 0.0 ! ! D9 D(19,1,2,17) 54.5547 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.1532 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 166.5429 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -77.905 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) -75.9354 -DE/DX = 0.0 ! ! D14 D(18,1,6,7) 46.4543 -DE/DX = 0.0 ! ! D15 D(18,1,6,8) 162.0064 -DE/DX = 0.0 ! ! D16 D(19,1,6,5) 167.0007 -DE/DX = 0.0 ! ! D17 D(19,1,6,7) -70.6096 -DE/DX = 0.0 ! ! D18 D(19,1,6,8) 44.9425 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 44.7173 -DE/DX = 0.0 ! ! D20 D(1,2,3,14) 167.2815 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) -77.3437 -DE/DX = 0.0 ! ! D22 D(16,2,3,4) -75.5143 -DE/DX = 0.0 ! ! D23 D(16,2,3,14) 47.0499 -DE/DX = 0.0 ! ! D24 D(16,2,3,15) 162.4246 -DE/DX = 0.0 ! ! D25 D(17,2,3,4) 167.6566 -DE/DX = 0.0 ! ! D26 D(17,2,3,14) -69.7792 -DE/DX = 0.0 ! ! D27 D(17,2,3,15) 45.5955 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -14.44 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 165.9621 -DE/DX = 0.0 ! ! D30 D(14,3,4,5) -137.3457 -DE/DX = 0.0 ! ! D31 D(14,3,4,10) 43.0564 -DE/DX = 0.0 ! ! D32 D(15,3,4,5) 108.1669 -DE/DX = 0.0 ! ! D33 D(15,3,4,10) -71.431 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -1.1649 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 178.9979 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 178.4083 -DE/DX = 0.0 ! ! D37 D(10,4,5,9) -1.4289 -DE/DX = 0.0 ! ! D38 D(3,4,10,11) 178.1687 -DE/DX = 0.0 ! ! D39 D(3,4,10,12) -60.8447 -DE/DX = 0.0 ! ! D40 D(3,4,10,13) 57.4703 -DE/DX = 0.0 ! ! D41 D(5,4,10,11) -1.4265 -DE/DX = 0.0 ! ! D42 D(5,4,10,12) 119.56 -DE/DX = 0.0 ! ! D43 D(5,4,10,13) -122.125 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -14.1719 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -136.8428 -DE/DX = 0.0 ! ! D46 D(4,5,6,8) 108.0851 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) 165.6687 -DE/DX = 0.0 ! ! D48 D(9,5,6,7) 42.9978 -DE/DX = 0.0 ! ! D49 D(9,5,6,8) -72.0743 -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 0.846831D-01 0.215243D+00 0.717973D+00 x -0.307010D-01 -0.780343D-01 -0.260294D+00 y -0.596084D-01 -0.151509D+00 -0.505381D+00 z 0.517254D-01 0.131473D+00 0.438546D+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 0.713270D+02 0.105696D+02 0.117602D+02 aniso 0.278375D+02 0.412509D+01 0.458979D+01 xx 0.740538D+02 0.109736D+02 0.122098D+02 yx 0.458316D+01 0.679154D+00 0.755661D+00 yy 0.632000D+02 0.936528D+01 0.104203D+02 zx 0.102639D+02 0.152095D+01 0.169229D+01 zy -0.897963D+01 -0.133064D+01 -0.148054D+01 zz 0.767272D+02 0.113698D+02 0.126506D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04363517 0.02563194 -0.00522863 6 1.05871137 2.01653266 1.78778519 6 3.92011053 2.29640360 1.38830318 6 4.66209495 2.41089601 -1.37703577 6 3.05014786 1.74547964 -3.21371736 6 0.40089365 0.78499426 -2.77142500 1 0.02614337 -0.82884021 -4.02408425 1 -0.97182445 2.24776086 -3.33269962 1 3.66219293 1.89034196 -5.17625423 6 7.31217625 3.29608691 -1.92909413 1 7.72611258 3.27022604 -3.95625028 1 7.62189125 5.22858064 -1.23270124 1 8.71644286 2.09853700 -0.97440542 1 4.60897560 4.00105647 2.35769132 1 4.92292822 0.71080935 2.29380626 1 0.13518287 3.84141685 1.42599624 1 0.66047625 1.52914855 3.76300418 1 0.87549611 -1.80067673 0.36020824 1 -2.06837057 -0.24206149 0.34974050 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.846831D-01 0.215243D+00 0.717973D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.846831D-01 0.215243D+00 0.717973D+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 0.713270D+02 0.105696D+02 0.117602D+02 aniso 0.278375D+02 0.412509D+01 0.458979D+01 xx 0.806654D+02 0.119534D+02 0.132999D+02 yx 0.969531D+01 0.143670D+01 0.159854D+01 yy 0.581271D+02 0.861355D+01 0.958386D+01 zx 0.425123D+01 0.629967D+00 0.700932D+00 zy 0.283896D+01 0.420690D+00 0.468081D+00 zz 0.751885D+02 0.111418D+02 0.123969D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H12\BESSELMAN\24-Jul-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H12 1-methylcyclohexene\\0,1\C,-0.0223523721,0.014997433,-0.00051 37805\C,0.0024939222,-0.0158146361,1.5321059605\C,1.4463067959,-0.0043 504474,2.0561846909\C,2.3278365931,1.0054504672,1.3473467668\C,1.95258 12851,1.5809157924,0.19657289\C,0.6607165075,1.2863389947,-0.526489140 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"I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 15 minutes 50.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.8 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 05:45:21 2020.