Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514811/Gau-7376.inp" -scrdir="/scratch/webmo-13362/514811/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7377. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C6H14 2-methylpentane 1 ----------------------- 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 3 B4 2 A3 4 D2 0 C 1 B5 2 A4 5 D3 0 H 6 B6 1 A5 5 D4 0 H 6 B7 1 A6 7 D5 0 H 6 B8 1 A7 7 D6 0 H 1 B9 2 A8 6 D7 0 H 1 B10 2 A9 6 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 H 4 B13 3 A12 13 D11 0 H 4 B14 3 A13 14 D12 0 H 4 B15 3 A14 14 D13 0 H 3 B16 2 A15 4 D14 0 H 5 B17 3 A16 17 D15 0 H 5 B18 3 A17 18 D16 0 H 5 B19 3 A18 18 D17 0 Variables: B1 1.53683 B2 1.56669 B3 1.53791 B4 1.53688 B5 1.53277 B6 1.09609 B7 1.09719 B8 1.09718 B9 1.09768 B10 1.09795 B11 1.09858 B12 1.09957 B13 1.09511 B14 1.09685 B15 1.09657 B16 1.09924 B17 1.0969 B18 1.09822 B19 1.09666 A1 117.91115 A2 115.07384 A3 110.64956 A4 112.09856 A5 111.40588 A6 111.21081 A7 111.21208 A8 110.0271 A9 110.18223 A10 108.11713 A11 107.38799 A12 112.18473 A13 111.85364 A14 110.00959 A15 107.20051 A16 111.48774 A17 110.79472 A18 111.29622 D1 -180. D2 125.75274 D3 153.75468 D4 -125.14019 D5 120.14681 D6 -120.15804 D7 121.63501 D8 -121.64941 D9 -124.02239 D10 122.94283 D11 -33.09513 D12 121.24975 D13 -119.59124 D14 -117.91812 D15 59.34016 D16 119.92441 D17 -120.42153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5368 estimate D2E/DX2 ! ! R2 R(1,6) 1.5328 estimate D2E/DX2 ! ! R3 R(1,10) 1.0977 estimate D2E/DX2 ! ! R4 R(1,11) 1.0979 estimate D2E/DX2 ! ! R5 R(2,3) 1.5667 estimate D2E/DX2 ! ! R6 R(2,12) 1.0986 estimate D2E/DX2 ! ! R7 R(2,13) 1.0996 estimate D2E/DX2 ! ! R8 R(3,4) 1.5379 estimate D2E/DX2 ! ! R9 R(3,5) 1.5369 estimate D2E/DX2 ! ! R10 R(3,17) 1.0992 estimate D2E/DX2 ! ! R11 R(4,14) 1.0951 estimate D2E/DX2 ! ! R12 R(4,15) 1.0968 estimate D2E/DX2 ! ! R13 R(4,16) 1.0966 estimate D2E/DX2 ! ! R14 R(5,18) 1.0969 estimate D2E/DX2 ! ! R15 R(5,19) 1.0982 estimate D2E/DX2 ! ! R16 R(5,20) 1.0967 estimate D2E/DX2 ! ! R17 R(6,7) 1.0961 estimate D2E/DX2 ! ! R18 R(6,8) 1.0972 estimate D2E/DX2 ! ! R19 R(6,9) 1.0972 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0986 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.0271 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.1822 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.1324 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.0583 estimate D2E/DX2 ! ! A6 A(10,1,11) 106.1582 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.9111 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.1171 estimate D2E/DX2 ! ! A9 A(1,2,13) 107.388 estimate D2E/DX2 ! ! A10 A(3,2,12) 108.9266 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.5841 estimate D2E/DX2 ! ! A12 A(12,2,13) 105.1869 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.0738 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.6496 estimate D2E/DX2 ! ! A15 A(2,3,17) 107.2005 estimate D2E/DX2 ! ! A16 A(4,3,5) 110.2293 estimate D2E/DX2 ! ! A17 A(4,3,17) 106.2482 estimate D2E/DX2 ! ! A18 A(5,3,17) 106.9889 estimate D2E/DX2 ! ! A19 A(3,4,14) 112.1847 estimate D2E/DX2 ! ! A20 A(3,4,15) 111.8536 estimate D2E/DX2 ! ! A21 A(3,4,16) 110.0096 estimate D2E/DX2 ! ! A22 A(14,4,15) 107.7757 estimate D2E/DX2 ! ! A23 A(14,4,16) 107.4844 estimate D2E/DX2 ! ! A24 A(15,4,16) 107.3106 estimate D2E/DX2 ! ! A25 A(3,5,18) 111.4877 estimate D2E/DX2 ! ! A26 A(3,5,19) 110.7947 estimate D2E/DX2 ! ! A27 A(3,5,20) 111.2962 estimate D2E/DX2 ! ! A28 A(18,5,19) 107.6921 estimate D2E/DX2 ! ! A29 A(18,5,20) 107.8155 estimate D2E/DX2 ! ! A30 A(19,5,20) 107.5783 estimate D2E/DX2 ! ! A31 A(1,6,7) 111.4059 estimate D2E/DX2 ! ! A32 A(1,6,8) 111.2108 estimate D2E/DX2 ! ! A33 A(1,6,9) 111.2121 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.689 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.6972 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.4353 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -178.8985 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 57.0791 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -55.9557 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -57.2635 estimate D2E/DX2 ! ! D5 D(10,1,2,12) 178.7141 estimate D2E/DX2 ! ! D6 D(10,1,2,13) 65.6794 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 59.4521 estimate D2E/DX2 ! ! D8 D(11,1,2,12) -64.5703 estimate D2E/DX2 ! ! D9 D(11,1,2,13) -177.6051 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -179.917 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -59.7702 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.9249 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 57.9365 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 178.0833 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -62.2215 estimate D2E/DX2 ! ! D16 D(11,1,6,7) -57.6257 estimate D2E/DX2 ! ! D17 D(11,1,6,8) 62.5211 estimate D2E/DX2 ! ! D18 D(11,1,6,9) -177.7837 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -54.2473 estimate D2E/DX2 ! ! D21 D(1,2,3,17) 62.0819 estimate D2E/DX2 ! ! D22 D(12,2,3,4) -56.3824 estimate D2E/DX2 ! ! D23 D(12,2,3,5) 69.3703 estimate D2E/DX2 ! ! D24 D(12,2,3,17) -174.3005 estimate D2E/DX2 ! ! D25 D(13,2,3,4) 57.6635 estimate D2E/DX2 ! ! D26 D(13,2,3,5) -176.5838 estimate D2E/DX2 ! ! D27 D(13,2,3,17) -60.2547 estimate D2E/DX2 ! ! D28 D(2,3,4,14) -57.1509 estimate D2E/DX2 ! ! D29 D(2,3,4,15) 64.0988 estimate D2E/DX2 ! ! D30 D(2,3,4,16) -176.7422 estimate D2E/DX2 ! ! D31 D(5,3,4,14) 176.8797 estimate D2E/DX2 ! ! D32 D(5,3,4,15) -61.8706 estimate D2E/DX2 ! ! D33 D(5,3,4,16) 57.2884 estimate D2E/DX2 ! ! D34 D(17,3,4,14) 61.3012 estimate D2E/DX2 ! ! D35 D(17,3,4,15) -177.449 estimate D2E/DX2 ! ! D36 D(17,3,4,16) -58.29 estimate D2E/DX2 ! ! D37 D(2,3,5,18) 175.8004 estimate D2E/DX2 ! ! D38 D(2,3,5,19) -64.2751 estimate D2E/DX2 ! ! D39 D(2,3,5,20) 55.3789 estimate D2E/DX2 ! ! D40 D(4,3,5,18) -55.7716 estimate D2E/DX2 ! ! D41 D(4,3,5,19) 64.1528 estimate D2E/DX2 ! ! D42 D(4,3,5,20) -176.1931 estimate D2E/DX2 ! ! D43 D(17,3,5,18) 59.3402 estimate D2E/DX2 ! ! D44 D(17,3,5,19) 179.2646 estimate D2E/DX2 ! ! D45 D(17,3,5,20) -61.0814 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= 110 maximum allowed number of steps= 120. 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 1.536831 3 6 0 1.384444 0.000000 2.270202 4 6 0 1.308318 0.000000 3.806222 5 6 0 2.256721 -1.167118 1.781362 6 6 0 -1.419907 0.027301 -0.576629 7 1 0 -1.406687 0.025569 -1.672640 8 1 0 -1.998332 -0.845510 -0.248819 9 1 0 -1.963441 0.923053 -0.251048 10 1 0 0.557703 0.867495 -0.375915 11 1 0 0.523776 -0.887498 -0.378799 12 1 0 -0.584198 -0.865380 1.878445 13 1 0 -0.570626 0.880609 1.865429 14 1 0 0.738478 0.851900 4.191996 15 1 0 0.843960 -0.915762 4.191995 16 1 0 2.317190 0.058555 4.231903 17 1 0 1.901839 0.927865 1.987901 18 1 0 3.256699 -1.137252 2.231182 19 1 0 1.801132 -2.131162 2.044311 20 1 0 2.378165 -1.144430 0.691687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536831 0.000000 3 C 2.659042 1.566690 0.000000 4 C 4.024801 2.619509 1.537905 0.000000 5 C 3.102935 2.552400 1.536878 2.522239 0.000000 6 C 1.532769 2.546291 3.996196 5.162687 4.528173 7 H 2.185668 3.504301 4.830845 6.114722 5.174281 8 H 2.184063 2.810119 4.301573 5.300205 4.725521 9 H 2.184068 2.811342 4.291511 5.293191 5.129257 10 H 1.097676 2.173058 2.904821 4.336616 3.417624 11 H 1.097945 2.175232 2.923287 4.349432 2.783447 12 H 2.149123 1.098577 2.185843 2.836692 2.858547 13 H 2.140307 1.099574 2.182112 2.841229 3.492011 14 H 4.340957 2.884611 2.199158 1.095113 3.491797 15 H 4.373067 2.932709 2.196368 1.096845 2.805392 16 H 4.825121 3.554744 2.172950 1.096565 2.740635 17 H 2.903390 2.163651 1.099238 2.125909 2.134842 18 H 4.108236 3.518743 2.190936 2.751415 1.096898 19 H 3.459066 2.836100 2.183233 2.808745 1.098219 20 H 2.728336 2.771220 2.188358 3.486348 1.096657 6 7 8 9 10 6 C 0.000000 7 H 1.096091 0.000000 8 H 1.097194 1.770901 0.000000 9 H 1.097180 1.770982 1.768909 0.000000 10 H 2.158044 2.499833 3.079588 2.524846 0.000000 11 H 2.157290 2.496879 2.525805 3.079070 1.755324 12 H 2.742751 3.752397 2.554491 3.104118 3.064137 13 H 2.722694 3.734705 3.080240 2.534011 2.509367 14 H 5.298903 6.299087 5.485633 5.200583 4.571513 15 H 5.362298 6.351807 5.272987 5.568067 4.912001 16 H 6.090061 6.980828 6.286329 6.258435 4.998216 17 H 4.292065 5.015978 4.833126 4.466912 2.719921 18 H 5.577690 6.191861 5.818150 6.136464 4.254473 19 H 4.680105 5.362585 4.620312 5.363667 4.049143 20 H 4.172161 4.613463 4.486383 4.900284 2.915767 11 12 13 14 15 11 H 0.000000 12 H 2.514607 0.000000 13 H 3.059490 1.746091 0.000000 14 H 4.895280 3.170337 2.669736 0.000000 15 H 4.582082 2.719317 3.262041 1.770806 0.000000 16 H 5.036856 3.848437 3.823016 1.767291 1.766718 17 H 3.285707 3.067261 2.475947 2.493434 3.062042 18 H 3.787247 3.866630 4.342114 3.760712 3.116915 19 H 3.008289 2.705461 3.837708 3.826283 2.646870 20 H 2.156551 3.203414 3.764814 4.350410 3.828607 16 17 18 19 20 16 H 0.000000 17 H 2.442081 0.000000 18 H 2.513070 2.481842 0.000000 19 H 3.137951 3.061204 1.772414 0.000000 20 H 3.739521 2.490274 1.772545 1.770932 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.520086 0.369367 -0.281864 2 6 0 0.322843 -0.520225 0.088389 3 6 0 -1.107297 -0.036820 -0.330583 4 6 0 -2.256684 -0.975866 0.072228 5 6 0 -1.373850 1.383799 0.191706 6 6 0 2.852604 -0.241255 0.166375 7 1 0 3.698074 0.402678 -0.101856 8 1 0 2.876574 -0.387348 1.253536 9 1 0 3.017701 -1.220272 -0.300606 10 1 0 1.545962 0.532292 -1.367074 11 1 0 1.409455 1.362232 0.173617 12 1 0 0.340317 -0.681695 1.174893 13 1 0 0.501017 -1.511417 -0.353037 14 1 0 -2.126154 -1.985725 -0.330785 15 1 0 -2.352540 -1.059890 1.161641 16 1 0 -3.208811 -0.589033 -0.310224 17 1 0 -1.123848 0.016225 -1.428415 18 1 0 -2.341877 1.764731 -0.156145 19 1 0 -1.383858 1.400021 1.289759 20 1 0 -0.598227 2.083203 -0.142807 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7077325 1.6600586 1.4338045 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.6343135731 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.85D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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) = -237.082545706 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0106 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18488 -10.17689 -10.17409 -10.17096 -10.16938 Alpha occ. eigenvalues -- -10.16683 -0.80208 -0.75639 -0.67570 -0.66863 Alpha occ. eigenvalues -- -0.58991 -0.54989 -0.46492 -0.43899 -0.43459 Alpha occ. eigenvalues -- -0.41126 -0.39223 -0.37737 -0.37377 -0.35804 Alpha occ. eigenvalues -- -0.34490 -0.33025 -0.31272 -0.30970 -0.30502 Alpha virt. eigenvalues -- 0.08784 0.11044 0.12815 0.13125 0.14803 Alpha virt. eigenvalues -- 0.15742 0.16538 0.17171 0.18027 0.18704 Alpha virt. eigenvalues -- 0.19245 0.19642 0.21454 0.21873 0.23478 Alpha virt. eigenvalues -- 0.24771 0.26483 0.27814 0.28033 0.49427 Alpha virt. eigenvalues -- 0.50979 0.52353 0.52784 0.53681 0.56181 Alpha virt. eigenvalues -- 0.58217 0.62850 0.65080 0.67196 0.69594 Alpha virt. eigenvalues -- 0.71270 0.72954 0.74880 0.80844 0.81220 Alpha virt. eigenvalues -- 0.85772 0.87149 0.88906 0.89779 0.90267 Alpha virt. eigenvalues -- 0.90927 0.91449 0.92442 0.94203 0.94934 Alpha virt. eigenvalues -- 0.96857 0.96996 0.97527 0.99251 1.00459 Alpha virt. eigenvalues -- 1.04182 1.09488 1.27481 1.40437 1.43060 Alpha virt. eigenvalues -- 1.44188 1.45817 1.53469 1.58414 1.70227 Alpha virt. eigenvalues -- 1.72919 1.78834 1.83469 1.84247 1.91968 Alpha virt. eigenvalues -- 1.92728 1.96013 1.97822 1.99999 2.02498 Alpha virt. eigenvalues -- 2.04372 2.10412 2.13212 2.20013 2.24219 Alpha virt. eigenvalues -- 2.24960 2.26308 2.33532 2.35357 2.37588 Alpha virt. eigenvalues -- 2.44078 2.51362 2.52788 2.59189 2.69125 Alpha virt. eigenvalues -- 2.75148 2.79025 4.11465 4.21323 4.29072 Alpha virt. eigenvalues -- 4.33524 4.46241 4.58837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961115 0.387905 -0.028712 0.003193 -0.005987 0.370823 2 C 0.387905 5.007510 0.385782 -0.037306 -0.050872 -0.042118 3 C -0.028712 0.385782 4.831112 0.379224 0.381986 0.003273 4 C 0.003193 -0.037306 0.379224 5.102806 -0.055584 -0.000097 5 C -0.005987 -0.050872 0.381986 -0.055584 5.117245 0.000263 6 C 0.370823 -0.042118 0.003273 -0.000097 0.000263 5.069481 7 H -0.027945 0.004059 -0.000111 0.000001 0.000004 0.371696 8 H -0.034947 -0.004491 0.000055 0.000001 -0.000015 0.377309 9 H -0.034557 -0.004566 -0.000030 -0.000003 0.000001 0.376530 10 H 0.375476 -0.040260 -0.002124 0.000016 -0.000871 -0.039174 11 H 0.376972 -0.038264 -0.005158 0.000004 0.002224 -0.037978 12 H -0.043545 0.365561 -0.037798 -0.004080 -0.006404 -0.003669 13 H -0.043459 0.366770 -0.034148 -0.002691 0.005462 -0.003727 14 H -0.000020 -0.002975 -0.029198 0.369264 0.005330 -0.000001 15 H -0.000012 -0.005105 -0.033230 0.371337 -0.005528 -0.000001 16 H -0.000107 0.004103 -0.028467 0.370295 -0.004065 0.000001 17 H -0.004100 -0.045984 0.377200 -0.049085 -0.049407 -0.000034 18 H 0.000205 0.005011 -0.029891 -0.003588 0.369160 -0.000002 19 H -0.000510 -0.004883 -0.035627 -0.005693 0.371281 -0.000043 20 H 0.002285 -0.006330 -0.029240 0.005161 0.370426 -0.000083 7 8 9 10 11 12 1 C -0.027945 -0.034947 -0.034557 0.375476 0.376972 -0.043545 2 C 0.004059 -0.004491 -0.004566 -0.040260 -0.038264 0.365561 3 C -0.000111 0.000055 -0.000030 -0.002124 -0.005158 -0.037798 4 C 0.000001 0.000001 -0.000003 0.000016 0.000004 -0.004080 5 C 0.000004 -0.000015 0.000001 -0.000871 0.002224 -0.006404 6 C 0.371696 0.377309 0.376530 -0.039174 -0.037978 -0.003669 7 H 0.578287 -0.031202 -0.031188 -0.002579 -0.002502 -0.000019 8 H -0.031202 0.578646 -0.032900 0.005311 -0.004604 0.005417 9 H -0.031188 -0.032900 0.579561 -0.004599 0.005179 -0.000421 10 H -0.002579 0.005311 -0.004599 0.613394 -0.041007 0.006221 11 H -0.002502 -0.004604 0.005179 -0.041007 0.604958 -0.005301 12 H -0.000019 0.005417 -0.000421 0.006221 -0.005301 0.626487 13 H -0.000007 -0.000418 0.005609 -0.005493 0.006038 -0.040250 14 H 0.000000 0.000000 0.000000 -0.000005 0.000003 -0.000247 15 H 0.000000 -0.000000 0.000000 0.000007 0.000001 0.004419 16 H -0.000000 0.000000 0.000000 0.000001 0.000001 -0.000053 17 H 0.000002 0.000007 -0.000001 0.004587 -0.000225 0.006372 18 H -0.000000 -0.000000 0.000000 -0.000040 -0.000096 -0.000088 19 H 0.000000 0.000004 0.000000 0.000108 0.000425 0.004759 20 H 0.000006 0.000012 0.000001 0.000697 0.003396 -0.000009 13 14 15 16 17 18 1 C -0.043459 -0.000020 -0.000012 -0.000107 -0.004100 0.000205 2 C 0.366770 -0.002975 -0.005105 0.004103 -0.045984 0.005011 3 C -0.034148 -0.029198 -0.033230 -0.028467 0.377200 -0.029891 4 C -0.002691 0.369264 0.371337 0.370295 -0.049085 -0.003588 5 C 0.005462 0.005330 -0.005528 -0.004065 -0.049407 0.369160 6 C -0.003727 -0.000001 -0.000001 0.000001 -0.000034 -0.000002 7 H -0.000007 0.000000 0.000000 -0.000000 0.000002 -0.000000 8 H -0.000418 0.000000 -0.000000 0.000000 0.000007 -0.000000 9 H 0.005609 0.000000 0.000000 0.000000 -0.000001 0.000000 10 H -0.005493 -0.000005 0.000007 0.000001 0.004587 -0.000040 11 H 0.006038 0.000003 0.000001 0.000001 -0.000225 -0.000096 12 H -0.040250 -0.000247 0.004419 -0.000053 0.006372 -0.000088 13 H 0.624348 0.003824 -0.000258 -0.000073 -0.004728 -0.000162 14 H 0.003824 0.580485 -0.031543 -0.031041 -0.003306 -0.000035 15 H -0.000258 -0.031543 0.583127 -0.032548 0.006037 -0.000274 16 H -0.000073 -0.031041 -0.032548 0.581189 -0.004075 0.004369 17 H -0.004728 -0.003306 0.006037 -0.004075 0.648797 -0.003983 18 H -0.000162 -0.000035 -0.000274 0.004369 -0.003983 0.584442 19 H -0.000038 -0.000047 0.005018 -0.000236 0.006192 -0.032226 20 H -0.000004 -0.000185 -0.000031 -0.000033 -0.003320 -0.029574 19 20 1 C -0.000510 0.002285 2 C -0.004883 -0.006330 3 C -0.035627 -0.029240 4 C -0.005693 0.005161 5 C 0.371281 0.370426 6 C -0.000043 -0.000083 7 H 0.000000 0.000006 8 H 0.000004 0.000012 9 H 0.000000 0.000001 10 H 0.000108 0.000697 11 H 0.000425 0.003396 12 H 0.004759 -0.000009 13 H -0.000038 -0.000004 14 H -0.000047 -0.000185 15 H 0.005018 -0.000031 16 H -0.000236 -0.000033 17 H 0.006192 -0.003320 18 H -0.032226 -0.029574 19 H 0.587537 -0.032383 20 H -0.032383 0.574646 Mulliken charges: 1 1 C -0.254073 2 C -0.243544 3 C -0.064899 4 C -0.443175 5 C -0.444648 6 C -0.442449 7 H 0.141497 8 H 0.141817 9 H 0.141384 10 H 0.130332 11 H 0.135934 12 H 0.122649 13 H 0.123404 14 H 0.139697 15 H 0.138586 16 H 0.140738 17 H 0.119054 18 H 0.136773 19 H 0.136361 20 H 0.144561 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012193 2 C 0.002509 3 C 0.054155 4 C -0.024153 5 C -0.026952 6 C -0.017752 Electronic spatial extent (au): = 918.4579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0313 Y= 0.0160 Z= -0.0911 Tot= 0.0977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7829 YY= -41.8357 ZZ= -41.1424 XY= 0.1360 XZ= 0.0859 YZ= 0.1336 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1959 YY= -0.2487 ZZ= 0.4446 XY= 0.1360 XZ= 0.0859 YZ= 0.1336 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6155 YYY= -1.0179 ZZZ= 0.8378 XYY= 1.3328 XXY= 1.8124 XXZ= -1.6393 XZZ= 0.0785 YZZ= -0.2346 YYZ= -1.1513 XYZ= 0.3421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -930.4179 YYYY= -248.0439 ZZZZ= -95.4462 XXXY= 0.2444 XXXZ= 1.2845 YYYX= 1.7707 YYYZ= 1.6242 ZZZX= -0.4259 ZZZY= -0.5585 XXYY= -197.0660 XXZZ= -170.6982 YYZZ= -58.4737 XXYZ= -0.4505 YYXZ= 0.3523 ZZXY= 0.0262 N-N= 2.516343135731D+02 E-N=-1.050151837302D+03 KE= 2.345892205922D+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 0.003185700 -0.001176537 0.001101314 2 6 0.001815054 0.002405647 0.011458316 3 6 -0.000583561 -0.000775879 -0.011686587 4 6 -0.004406066 -0.000538356 -0.002631809 5 6 0.000231459 -0.000643391 -0.000742662 6 6 -0.000340711 0.000220708 0.000251982 7 1 0.000134049 -0.000003673 0.000072565 8 1 0.000120057 0.000030969 -0.000040017 9 1 0.000012803 -0.000040992 -0.000071781 10 1 0.001243122 0.000957629 0.000312389 11 1 -0.000794601 0.000394675 -0.000203839 12 1 0.000314108 -0.002287350 0.001332056 13 1 0.000405735 0.000599284 0.001947359 14 1 -0.001286918 0.000819660 -0.000379254 15 1 -0.000924459 -0.000661029 -0.000489316 16 1 -0.000075548 0.000008106 -0.000206526 17 1 -0.000306682 0.001561158 -0.002013450 18 1 -0.000364136 0.000016913 0.000177917 19 1 0.000119369 -0.000313655 0.000066600 20 1 0.001501224 -0.000573887 0.001744745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011686587 RMS 0.002414948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012950271 RMS 0.002396047 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00265 0.00278 0.00279 0.00332 Eigenvalues --- 0.02945 0.03126 0.03516 0.04587 0.04626 Eigenvalues --- 0.04785 0.05071 0.05261 0.05388 0.05432 Eigenvalues --- 0.05468 0.05470 0.05517 0.08237 0.09200 Eigenvalues --- 0.12137 0.12816 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16840 0.17712 0.21877 0.21971 Eigenvalues --- 0.26280 0.28705 0.28797 0.28801 0.29169 Eigenvalues --- 0.33729 0.33767 0.33840 0.33880 0.33910 Eigenvalues --- 0.33940 0.33994 0.33996 0.34027 0.34033 Eigenvalues --- 0.34055 0.34065 0.34118 0.34228 RFO step: Lambda=-3.86416236D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06710521 RMS(Int)= 0.00146289 Iteration 2 RMS(Cart)= 0.00307790 RMS(Int)= 0.00020545 Iteration 3 RMS(Cart)= 0.00000397 RMS(Int)= 0.00020543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90419 -0.00142 0.00000 -0.00487 -0.00487 2.89932 R2 2.89651 -0.00001 0.00000 -0.00003 -0.00003 2.89649 R3 2.07431 0.00128 0.00000 0.00373 0.00373 2.07804 R4 2.07482 -0.00063 0.00000 -0.00183 -0.00183 2.07299 R5 2.96062 -0.01295 0.00000 -0.04856 -0.04856 2.91205 R6 2.07601 0.00205 0.00000 0.00599 0.00599 2.08200 R7 2.07789 0.00085 0.00000 0.00249 0.00249 2.08039 R8 2.90622 -0.00337 0.00000 -0.01159 -0.01159 2.89463 R9 2.90428 0.00160 0.00000 0.00547 0.00547 2.90975 R10 2.07726 0.00169 0.00000 0.00495 0.00495 2.08221 R11 2.06946 0.00117 0.00000 0.00339 0.00339 2.07286 R12 2.07274 0.00077 0.00000 0.00224 0.00224 2.07498 R13 2.07221 -0.00015 0.00000 -0.00043 -0.00043 2.07177 R14 2.07284 -0.00026 0.00000 -0.00075 -0.00075 2.07209 R15 2.07533 0.00024 0.00000 0.00070 0.00070 2.07604 R16 2.07238 -0.00158 0.00000 -0.00459 -0.00459 2.06780 R17 2.07131 -0.00007 0.00000 -0.00021 -0.00021 2.07111 R18 2.07340 -0.00010 0.00000 -0.00029 -0.00029 2.07311 R19 2.07337 -0.00006 0.00000 -0.00018 -0.00018 2.07319 A1 1.95649 -0.00008 0.00000 -0.00051 -0.00052 1.95597 A2 1.92034 -0.00071 0.00000 -0.00775 -0.00774 1.91260 A3 1.92304 0.00054 0.00000 0.00544 0.00544 1.92848 A4 1.90472 0.00056 0.00000 0.00306 0.00305 1.90777 A5 1.90343 -0.00033 0.00000 -0.00083 -0.00084 1.90259 A6 1.85281 0.00003 0.00000 0.00069 0.00070 1.85351 A7 2.05794 -0.00574 0.00000 -0.02858 -0.02861 2.02933 A8 1.88700 0.00284 0.00000 0.02078 0.02068 1.90768 A9 1.87427 0.00271 0.00000 0.01281 0.01239 1.88666 A10 1.90113 0.00093 0.00000 0.00095 0.00116 1.90229 A11 1.89515 0.00031 0.00000 -0.01081 -0.01081 1.88434 A12 1.83586 -0.00054 0.00000 0.00898 0.00876 1.84462 A13 2.00842 -0.01088 0.00000 -0.07861 -0.07839 1.93003 A14 1.93120 0.00774 0.00000 0.03695 0.03607 1.96727 A15 1.87100 0.00064 0.00000 0.00476 0.00412 1.87512 A16 1.92386 0.00142 0.00000 0.00182 0.00211 1.92598 A17 1.85438 0.00354 0.00000 0.02170 0.02127 1.87565 A18 1.86731 -0.00223 0.00000 0.01951 0.01894 1.88625 A19 1.95799 -0.00105 0.00000 -0.00776 -0.00780 1.95019 A20 1.95221 -0.00100 0.00000 -0.00755 -0.00759 1.94463 A21 1.92003 0.00034 0.00000 0.00488 0.00489 1.92492 A22 1.88104 0.00057 0.00000 -0.00153 -0.00161 1.87943 A23 1.87596 0.00065 0.00000 0.00665 0.00666 1.88262 A24 1.87292 0.00062 0.00000 0.00635 0.00636 1.87928 A25 1.94583 -0.00090 0.00000 -0.00842 -0.00841 1.93742 A26 1.93373 0.00013 0.00000 0.00165 0.00160 1.93533 A27 1.94249 0.00215 0.00000 0.01519 0.01517 1.95765 A28 1.87958 -0.00005 0.00000 -0.00422 -0.00424 1.87534 A29 1.88174 -0.00087 0.00000 -0.00693 -0.00689 1.87484 A30 1.87760 -0.00054 0.00000 0.00228 0.00219 1.87979 A31 1.94440 -0.00021 0.00000 -0.00156 -0.00156 1.94284 A32 1.94099 -0.00007 0.00000 -0.00036 -0.00036 1.94063 A33 1.94102 0.00012 0.00000 0.00098 0.00098 1.94200 A34 1.87953 0.00009 0.00000 0.00012 0.00012 1.87964 A35 1.87967 0.00004 0.00000 0.00016 0.00016 1.87983 A36 1.87510 0.00003 0.00000 0.00074 0.00074 1.87584 D1 -3.12237 0.00045 0.00000 0.04747 0.04745 -3.07492 D2 0.99622 0.00107 0.00000 0.04981 0.04995 1.04617 D3 -0.97661 -0.00099 0.00000 0.02320 0.02307 -0.95354 D4 -0.99944 0.00061 0.00000 0.04559 0.04558 -0.95386 D5 3.11915 0.00122 0.00000 0.04793 0.04808 -3.11595 D6 1.14632 -0.00083 0.00000 0.02132 0.02120 1.16752 D7 1.03763 0.00054 0.00000 0.04505 0.04503 1.08267 D8 -1.12696 0.00116 0.00000 0.04739 0.04753 -1.07943 D9 -3.09979 -0.00090 0.00000 0.02078 0.02065 -3.07915 D10 -3.14014 -0.00031 0.00000 -0.00469 -0.00469 3.13835 D11 -1.04319 -0.00037 0.00000 -0.00584 -0.00585 -1.04903 D12 1.04589 -0.00030 0.00000 -0.00450 -0.00450 1.04139 D13 1.01118 0.00026 0.00000 0.00333 0.00334 1.01452 D14 3.10814 0.00019 0.00000 0.00218 0.00218 3.11032 D15 -1.08597 0.00027 0.00000 0.00353 0.00353 -1.08244 D16 -1.00576 0.00010 0.00000 0.00128 0.00128 -1.00448 D17 1.09120 0.00003 0.00000 0.00013 0.00013 1.09133 D18 -3.10291 0.00011 0.00000 0.00148 0.00148 -3.10144 D19 3.14159 -0.00115 0.00000 -0.08102 -0.08061 3.06098 D20 -0.94679 -0.00136 0.00000 -0.11020 -0.11033 -1.05712 D21 1.08353 0.00047 0.00000 -0.06454 -0.06461 1.01892 D22 -0.98406 -0.00086 0.00000 -0.07366 -0.07327 -1.05733 D23 1.21074 -0.00107 0.00000 -0.10284 -0.10298 1.10776 D24 -3.04212 0.00076 0.00000 -0.05717 -0.05727 -3.09939 D25 1.00642 -0.00085 0.00000 -0.06826 -0.06804 0.93838 D26 -3.08197 -0.00106 0.00000 -0.09744 -0.09775 3.10346 D27 -1.05164 0.00077 0.00000 -0.05177 -0.05204 -1.10368 D28 -0.99747 0.00246 0.00000 0.01459 0.01499 -0.98248 D29 1.11874 0.00172 0.00000 0.00161 0.00207 1.12080 D30 -3.08473 0.00208 0.00000 0.00796 0.00839 -3.07634 D31 3.08713 -0.00063 0.00000 0.02528 0.02498 3.11211 D32 -1.07985 -0.00136 0.00000 0.01230 0.01205 -1.06779 D33 0.99987 -0.00100 0.00000 0.01865 0.01838 1.01825 D34 1.06991 -0.00066 0.00000 -0.01048 -0.01066 1.05925 D35 -3.09707 -0.00139 0.00000 -0.02346 -0.02358 -3.12065 D36 -1.01735 -0.00103 0.00000 -0.01711 -0.01726 -1.03461 D37 3.06830 0.00399 0.00000 0.07757 0.07789 -3.13699 D38 -1.12181 0.00341 0.00000 0.06775 0.06807 -1.05374 D39 0.96654 0.00423 0.00000 0.08173 0.08211 1.04866 D40 -0.97340 -0.00328 0.00000 0.00388 0.00372 -0.96968 D41 1.11968 -0.00386 0.00000 -0.00594 -0.00610 1.11358 D42 -3.07515 -0.00304 0.00000 0.00805 0.00794 -3.06721 D43 1.03568 0.00040 0.00000 0.04117 0.04096 1.07664 D44 3.12876 -0.00017 0.00000 0.03136 0.03114 -3.12329 D45 -1.06607 0.00065 0.00000 0.04534 0.04518 -1.02090 Item Value Threshold Converged? Maximum Force 0.012950 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.235976 0.001800 NO RMS Displacement 0.068530 0.001200 NO Predicted change in Energy=-2.164113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002308 0.008599 0.016224 2 6 0 0.015878 -0.050374 1.549236 3 6 0 1.404417 -0.016953 2.216690 4 6 0 1.267857 0.033435 3.741532 5 6 0 2.294262 -1.201628 1.797624 6 6 0 -1.429082 0.064046 -0.541076 7 1 0 -1.427602 0.109139 -1.636129 8 1 0 -2.005293 -0.821144 -0.244564 9 1 0 -1.966659 0.946114 -0.171533 10 1 0 0.556015 0.892272 -0.325288 11 1 0 0.513341 -0.861866 -0.407751 12 1 0 -0.521981 -0.951217 1.885437 13 1 0 -0.565108 0.803155 1.931222 14 1 0 0.661808 0.887779 4.067122 15 1 0 0.796497 -0.878067 4.132244 16 1 0 2.255439 0.124047 4.208889 17 1 0 1.901525 0.913401 1.898234 18 1 0 3.272010 -1.152799 2.291527 19 1 0 1.831107 -2.157642 2.077673 20 1 0 2.473112 -1.222063 0.718303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534254 0.000000 3 C 2.611816 1.540991 0.000000 4 C 3.935970 2.525993 1.531773 0.000000 5 C 3.148376 2.564784 1.539772 2.521441 0.000000 6 C 1.532755 2.543698 3.954813 5.061141 4.575449 7 H 2.184454 3.500804 4.783351 6.015852 5.230779 8 H 2.183674 2.810149 4.281427 5.228076 4.775089 9 H 2.184688 2.807933 4.242082 5.158213 5.161960 10 H 1.099651 2.166604 2.829864 4.217031 3.451475 11 H 1.096977 2.176187 2.897514 4.311312 2.854960 12 H 2.164547 1.101745 2.166469 2.760100 2.828717 13 H 2.148321 1.100894 2.152463 2.688764 3.494710 14 H 4.198069 2.763532 2.189545 1.096908 3.490150 15 H 4.285544 2.822476 2.186419 1.098030 2.792568 16 H 4.763318 3.481352 2.170939 1.096336 2.751931 17 H 2.825812 2.146236 1.101858 2.138603 2.153535 18 H 4.152952 3.516921 2.187156 2.743409 1.096501 19 H 3.507647 2.831057 2.187222 2.808290 1.098591 20 H 2.852219 2.846279 2.199901 3.488385 1.094230 6 7 8 9 10 6 C 0.000000 7 H 1.095983 0.000000 8 H 1.097042 1.770764 0.000000 9 H 1.097085 1.770918 1.769189 0.000000 10 H 2.161742 2.503265 3.082630 2.527929 0.000000 11 H 2.155944 2.493797 2.524244 3.078148 1.756594 12 H 2.782365 3.787602 2.598853 3.149299 3.073733 13 H 2.721211 3.735177 3.073520 2.531079 2.521250 14 H 5.126972 6.123642 5.350186 4.987829 4.393687 15 H 5.261244 6.260617 5.197087 5.430024 4.802241 16 H 6.011777 6.908637 6.235421 6.139219 4.902752 17 H 4.214805 4.921550 4.781575 4.387238 2.599018 18 H 5.621798 6.253425 5.864442 6.157577 4.290299 19 H 4.735248 5.435974 4.679420 5.395856 4.086815 20 H 4.297351 4.746685 4.598256 5.020395 3.038874 11 12 13 14 15 11 H 0.000000 12 H 2.517655 0.000000 13 H 3.066944 1.755499 0.000000 14 H 4.807057 3.089177 2.464661 0.000000 15 H 4.548845 2.606123 3.086255 1.772171 0.000000 16 H 5.031928 3.777392 3.688420 1.772863 1.771614 17 H 3.224313 3.057834 2.469317 2.498326 3.069405 18 H 3.870530 3.820983 4.321926 3.758969 3.097075 19 H 3.097237 2.651309 3.811773 3.820963 2.632297 20 H 2.288764 3.225855 3.847527 4.352798 3.818948 16 17 18 19 20 16 H 0.000000 17 H 2.467279 0.000000 18 H 2.517941 2.510396 0.000000 19 H 3.150912 3.077087 1.769646 0.000000 20 H 3.747478 2.505824 1.765806 1.770697 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.500183 0.382466 -0.285023 2 6 0 0.308680 -0.489075 0.132915 3 6 0 -1.080259 -0.017461 -0.339400 4 6 0 -2.155907 -1.036328 0.049471 5 6 0 -1.447444 1.379160 0.194944 6 6 0 2.838291 -0.222570 0.153998 7 1 0 3.680524 0.407755 -0.153432 8 1 0 2.884898 -0.332779 1.244494 9 1 0 2.988318 -1.217008 -0.284385 10 1 0 1.499229 0.508788 -1.377394 11 1 0 1.406960 1.389628 0.139585 12 1 0 0.298925 -0.590785 1.229911 13 1 0 0.473762 -1.504609 -0.258757 14 1 0 -1.931649 -2.034687 -0.345747 15 1 0 -2.250719 -1.122862 1.139972 16 1 0 -3.131183 -0.729251 -0.346121 17 1 0 -1.055156 0.033267 -1.439803 18 1 0 -2.441151 1.684637 -0.153690 19 1 0 -1.467360 1.385488 1.293337 20 1 0 -0.736657 2.145269 -0.129397 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5758798 1.6968108 1.4567999 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.6479107940 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.63D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999943 0.002058 0.001040 -0.010444 Ang= 1.23 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) = -237.084584003 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011239 0.000238278 0.000310873 2 6 -0.000434831 0.000765438 0.001177702 3 6 0.000163325 -0.001398195 -0.002882379 4 6 0.001354736 0.000629589 0.001769724 5 6 -0.000677186 0.000972094 0.000623499 6 6 0.000146111 0.000117532 -0.001069552 7 1 -0.000318468 -0.000027801 -0.000146434 8 1 0.000048591 -0.000018632 0.000007627 9 1 0.000097852 -0.000008603 0.000021381 10 1 0.000274879 -0.000020993 0.000449634 11 1 0.000323689 -0.000394949 0.000284775 12 1 0.000424337 -0.000215163 -0.000477274 13 1 -0.000180454 -0.000463545 0.000090777 14 1 0.000036139 -0.000062669 -0.000267222 15 1 -0.000043965 -0.000030331 -0.000456112 16 1 -0.000317704 -0.000084008 0.001489662 17 1 0.000362487 -0.000662429 -0.000534980 18 1 -0.000023303 0.000209402 0.000246075 19 1 -0.000236135 0.000330183 -0.000024977 20 1 0.000011140 0.000124802 -0.000612797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882379 RMS 0.000677762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446813 RMS 0.000566176 Search for a local minimum. Step number 2 out of a maximum of 110 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= -2.04D-03 DEPred=-2.16D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0031D+00 Trust test= 9.42D-01 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00265 0.00278 0.00292 0.00332 Eigenvalues --- 0.03104 0.03453 0.03520 0.04630 0.04659 Eigenvalues --- 0.04786 0.04973 0.05299 0.05349 0.05442 Eigenvalues --- 0.05465 0.05476 0.05502 0.08210 0.08941 Eigenvalues --- 0.12126 0.12625 0.14687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16919 0.17360 0.21350 0.22159 Eigenvalues --- 0.26190 0.28763 0.28793 0.29159 0.30090 Eigenvalues --- 0.33735 0.33782 0.33848 0.33884 0.33925 Eigenvalues --- 0.33944 0.33994 0.33996 0.34028 0.34034 Eigenvalues --- 0.34062 0.34116 0.34180 0.34293 RFO step: Lambda=-2.75437787D-04 EMin= 2.39820517D-03 Quartic linear search produced a step of 0.03055. Iteration 1 RMS(Cart)= 0.02852325 RMS(Int)= 0.00037655 Iteration 2 RMS(Cart)= 0.00065451 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89932 0.00014 -0.00015 0.00051 0.00036 2.89968 R2 2.89649 0.00046 -0.00000 0.00161 0.00161 2.89810 R3 2.07804 -0.00002 0.00011 -0.00006 0.00006 2.07810 R4 2.07299 0.00036 -0.00006 0.00108 0.00102 2.07401 R5 2.91205 0.00029 -0.00148 0.00120 -0.00028 2.91177 R6 2.08200 -0.00018 0.00018 -0.00055 -0.00036 2.08163 R7 2.08039 -0.00023 0.00008 -0.00071 -0.00063 2.07975 R8 2.89463 0.00245 -0.00035 0.00877 0.00841 2.90304 R9 2.90975 -0.00185 0.00017 -0.00662 -0.00645 2.90330 R10 2.08221 -0.00024 0.00015 -0.00074 -0.00059 2.08162 R11 2.07286 -0.00015 0.00010 -0.00045 -0.00035 2.07251 R12 2.07498 -0.00012 0.00007 -0.00036 -0.00029 2.07468 R13 2.07177 0.00034 -0.00001 0.00103 0.00102 2.07279 R14 2.07209 0.00010 -0.00002 0.00030 0.00028 2.07236 R15 2.07604 -0.00019 0.00002 -0.00058 -0.00056 2.07547 R16 2.06780 0.00060 -0.00014 0.00183 0.00169 2.06948 R17 2.07111 0.00014 -0.00001 0.00043 0.00043 2.07154 R18 2.07311 -0.00001 -0.00001 -0.00003 -0.00004 2.07307 R19 2.07319 -0.00005 -0.00001 -0.00014 -0.00014 2.07304 A1 1.95597 0.00206 -0.00002 0.01054 0.01053 1.96650 A2 1.91260 -0.00091 -0.00024 -0.00601 -0.00627 1.90632 A3 1.92848 -0.00091 0.00017 -0.00620 -0.00606 1.92242 A4 1.90777 -0.00034 0.00009 0.00122 0.00133 1.90910 A5 1.90259 -0.00037 -0.00003 0.00093 0.00092 1.90351 A6 1.85351 0.00037 0.00002 -0.00104 -0.00105 1.85247 A7 2.02933 -0.00164 -0.00087 -0.00860 -0.00949 2.01983 A8 1.90768 0.00032 0.00063 -0.00272 -0.00213 1.90555 A9 1.88666 0.00053 0.00038 0.00488 0.00526 1.89193 A10 1.90229 0.00046 0.00004 -0.00111 -0.00112 1.90117 A11 1.88434 0.00064 -0.00033 0.00623 0.00592 1.89025 A12 1.84462 -0.00019 0.00027 0.00253 0.00279 1.84740 A13 1.93003 -0.00011 -0.00239 0.00103 -0.00136 1.92867 A14 1.96727 -0.00011 0.00110 -0.00132 -0.00024 1.96703 A15 1.87512 0.00018 0.00013 0.00182 0.00192 1.87704 A16 1.92598 0.00024 0.00006 0.00152 0.00160 1.92758 A17 1.87565 0.00014 0.00065 0.00336 0.00400 1.87965 A18 1.88625 -0.00034 0.00058 -0.00637 -0.00581 1.88044 A19 1.95019 -0.00061 -0.00024 -0.00477 -0.00505 1.94514 A20 1.94463 -0.00099 -0.00023 -0.00797 -0.00823 1.93640 A21 1.92492 0.00241 0.00015 0.01789 0.01805 1.94297 A22 1.87943 0.00040 -0.00005 -0.00197 -0.00209 1.87734 A23 1.88262 -0.00066 0.00020 -0.00122 -0.00103 1.88159 A24 1.87928 -0.00059 0.00019 -0.00213 -0.00191 1.87737 A25 1.93742 -0.00030 -0.00026 -0.00170 -0.00195 1.93547 A26 1.93533 -0.00040 0.00005 -0.00285 -0.00281 1.93252 A27 1.95765 -0.00008 0.00046 -0.00041 0.00005 1.95770 A28 1.87534 0.00034 -0.00013 0.00196 0.00183 1.87717 A29 1.87484 0.00026 -0.00021 0.00219 0.00198 1.87683 A30 1.87979 0.00023 0.00007 0.00113 0.00119 1.88098 A31 1.94284 0.00051 -0.00005 0.00369 0.00365 1.94648 A32 1.94063 -0.00014 -0.00001 -0.00112 -0.00114 1.93950 A33 1.94200 -0.00020 0.00003 -0.00145 -0.00142 1.94058 A34 1.87964 -0.00016 0.00000 -0.00071 -0.00071 1.87893 A35 1.87983 -0.00012 0.00000 -0.00029 -0.00028 1.87955 A36 1.87584 0.00009 0.00002 -0.00021 -0.00018 1.87565 D1 -3.07492 -0.00012 0.00145 0.00763 0.00909 -3.06583 D2 1.04617 0.00024 0.00153 0.01786 0.01938 1.06555 D3 -0.95354 0.00001 0.00070 0.01368 0.01438 -0.93916 D4 -0.95386 0.00020 0.00139 0.01203 0.01342 -0.94044 D5 -3.11595 0.00055 0.00147 0.02226 0.02371 -3.09224 D6 1.16752 0.00033 0.00065 0.01809 0.01871 1.18623 D7 1.08267 -0.00042 0.00138 0.00355 0.00495 1.08762 D8 -1.07943 -0.00007 0.00145 0.01378 0.01525 -1.06418 D9 -3.07915 -0.00029 0.00063 0.00961 0.01025 -3.06890 D10 3.13835 0.00002 -0.00014 0.00243 0.00229 3.14064 D11 -1.04903 0.00006 -0.00018 0.00326 0.00308 -1.04596 D12 1.04139 -0.00004 -0.00014 0.00127 0.00114 1.04253 D13 1.01452 0.00004 0.00010 0.00221 0.00230 1.01682 D14 3.11032 0.00008 0.00007 0.00304 0.00309 3.11342 D15 -1.08244 -0.00002 0.00011 0.00106 0.00115 -1.08129 D16 -1.00448 -0.00002 0.00004 0.00226 0.00231 -1.00217 D17 1.09133 0.00003 0.00000 0.00309 0.00310 1.09442 D18 -3.10144 -0.00008 0.00005 0.00111 0.00116 -3.10028 D19 3.06098 0.00003 -0.00246 -0.04765 -0.05011 3.01087 D20 -1.05712 0.00019 -0.00337 -0.04585 -0.04923 -1.10635 D21 1.01892 -0.00018 -0.00197 -0.05330 -0.05529 0.96364 D22 -1.05733 -0.00038 -0.00224 -0.05867 -0.06089 -1.11821 D23 1.10776 -0.00023 -0.00315 -0.05686 -0.06000 1.04776 D24 -3.09939 -0.00060 -0.00175 -0.06431 -0.06606 3.11774 D25 0.93838 -0.00004 -0.00208 -0.05300 -0.05507 0.88331 D26 3.10346 0.00011 -0.00299 -0.05119 -0.05418 3.04928 D27 -1.10368 -0.00025 -0.00159 -0.05865 -0.06024 -1.16393 D28 -0.98248 0.00020 0.00046 -0.00847 -0.00802 -0.99050 D29 1.12080 -0.00040 0.00006 -0.01982 -0.01972 1.10108 D30 -3.07634 -0.00019 0.00026 -0.01584 -0.01558 -3.09193 D31 3.11211 0.00024 0.00076 -0.00862 -0.00788 3.10423 D32 -1.06779 -0.00036 0.00037 -0.01997 -0.01958 -1.08738 D33 1.01825 -0.00015 0.00056 -0.01599 -0.01545 1.00280 D34 1.05925 0.00044 -0.00033 -0.00378 -0.00413 1.05512 D35 -3.12065 -0.00016 -0.00072 -0.01513 -0.01583 -3.13648 D36 -1.03461 0.00005 -0.00053 -0.01115 -0.01169 -1.04630 D37 -3.13699 0.00007 0.00238 0.01182 0.01421 -3.12278 D38 -1.05374 0.00004 0.00208 0.01131 0.01340 -1.04034 D39 1.04866 -0.00000 0.00251 0.01049 0.01301 1.06166 D40 -0.96968 0.00003 0.00011 0.01336 0.01347 -0.95621 D41 1.11358 0.00000 -0.00019 0.01285 0.01266 1.12623 D42 -3.06721 -0.00004 0.00024 0.01202 0.01226 -3.05495 D43 1.07664 0.00013 0.00125 0.01453 0.01577 1.09241 D44 -3.12329 0.00010 0.00095 0.01402 0.01496 -3.10833 D45 -1.02090 0.00006 0.00138 0.01319 0.01456 -1.00633 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.099834 0.001800 NO RMS Displacement 0.028569 0.001200 NO Predicted change in Energy=-1.475534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008608 0.021905 0.022253 2 6 0 0.011774 -0.075066 1.553495 3 6 0 1.405721 -0.026536 2.208290 4 6 0 1.279524 0.055467 3.737124 5 6 0 2.291520 -1.215624 1.806008 6 6 0 -1.431349 0.073628 -0.547910 7 1 0 -1.423958 0.143643 -1.641857 8 1 0 -1.999217 -0.824682 -0.275842 9 1 0 -1.981811 0.940563 -0.162110 10 1 0 0.543019 0.920153 -0.291050 11 1 0 0.523059 -0.831522 -0.417677 12 1 0 -0.496948 -1.001373 1.864260 13 1 0 -0.590859 0.750325 1.961896 14 1 0 0.680939 0.921602 4.044225 15 1 0 0.793230 -0.842804 4.139565 16 1 0 2.263315 0.141353 4.214526 17 1 0 1.902734 0.894054 1.863481 18 1 0 3.267761 -1.161745 2.302683 19 1 0 1.823347 -2.165303 2.097848 20 1 0 2.472042 -1.249801 0.726407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534445 0.000000 3 C 2.604118 1.540843 0.000000 4 C 3.932007 2.528332 1.536225 0.000000 5 C 3.162886 2.561616 1.536359 2.523692 0.000000 6 C 1.533608 2.553551 3.956720 5.070570 4.589428 7 H 2.187989 3.509905 4.781179 6.020800 5.247871 8 H 2.183597 2.820015 4.289702 5.256301 4.785118 9 H 2.184365 2.819430 4.246110 5.159819 5.175325 10 H 1.099682 2.162182 2.808411 4.185249 3.466476 11 H 1.097518 2.172362 2.884925 4.315247 2.867012 12 H 2.162999 1.101552 2.165366 2.789333 2.797293 13 H 2.152168 1.100559 2.156514 2.670692 3.492473 14 H 4.178659 2.764935 2.189734 1.096724 3.488742 15 H 4.282864 2.808532 2.184322 1.097876 2.798099 16 H 4.769807 3.492472 2.188296 1.096875 2.764624 17 H 2.793562 2.147327 1.101545 2.145264 2.145973 18 H 4.163650 3.513346 2.182842 2.737209 1.096647 19 H 3.528178 2.819079 2.181956 2.813324 1.098293 20 H 2.875185 2.849033 2.197588 3.491453 1.095123 6 7 8 9 10 6 C 0.000000 7 H 1.096209 0.000000 8 H 1.097022 1.770473 0.000000 9 H 1.097008 1.770856 1.768991 0.000000 10 H 2.163494 2.509311 3.083447 2.528202 0.000000 11 H 2.157769 2.498087 2.526270 3.078957 1.756359 12 H 2.801304 3.803060 2.620700 3.175234 3.069064 13 H 2.731935 3.748220 3.077595 2.546044 2.527902 14 H 5.125283 6.112883 5.375474 4.978338 4.337468 15 H 5.268873 6.270075 5.224357 5.420854 4.775037 16 H 6.027929 6.920492 6.266243 6.149372 4.885301 17 H 4.195713 4.890540 4.770322 4.381195 2.547844 18 H 5.633264 6.267029 5.873964 6.168704 4.299532 19 H 4.754566 5.464578 4.695068 5.406759 4.106838 20 H 4.314140 4.767512 4.601889 5.042218 3.076532 11 12 13 14 15 11 H 0.000000 12 H 2.505294 0.000000 13 H 3.066826 1.756928 0.000000 14 H 4.796554 3.136478 2.445997 0.000000 15 H 4.565257 2.620441 3.032491 1.770545 0.000000 16 H 5.043043 3.801134 3.686665 1.772485 1.770688 17 H 3.175656 3.057959 2.499670 2.499837 3.070543 18 H 3.878504 3.793542 4.319849 3.750326 3.098251 19 H 3.130110 2.606351 3.787844 3.823933 2.641732 20 H 2.298351 3.189251 3.861126 4.350972 3.825403 16 17 18 19 20 16 H 0.000000 17 H 2.494793 0.000000 18 H 2.522324 2.506493 0.000000 19 H 3.161418 3.069348 1.770711 0.000000 20 H 3.761097 2.492621 1.767928 1.771949 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.499982 0.368530 -0.296315 2 6 0 0.306328 -0.479751 0.162087 3 6 0 -1.075734 -0.013141 -0.334276 4 6 0 -2.155446 -1.041788 0.034634 5 6 0 -1.457012 1.378058 0.194488 6 6 0 2.846237 -0.216534 0.147814 7 1 0 3.685118 0.402980 -0.190055 8 1 0 2.904789 -0.288387 1.240914 9 1 0 2.992854 -1.225592 -0.256825 10 1 0 1.483273 0.454656 -1.392491 11 1 0 1.408119 1.391138 0.091473 12 1 0 0.294729 -0.523293 1.262717 13 1 0 0.464476 -1.514434 -0.177986 14 1 0 -1.918146 -2.034072 -0.367692 15 1 0 -2.248433 -1.139615 1.124182 16 1 0 -3.137083 -0.747307 -0.356268 17 1 0 -1.031266 0.046084 -1.433328 18 1 0 -2.451953 1.672294 -0.160694 19 1 0 -1.482402 1.383007 1.292476 20 1 0 -0.750204 2.150297 -0.127015 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5844836 1.6910806 1.4541240 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5418701327 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003917 0.000126 -0.000828 Ang= 0.46 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) = -237.084731064 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217291 0.000261496 -0.000374043 2 6 -0.000677628 -0.000064293 0.000491935 3 6 0.000576859 0.000301891 -0.000119305 4 6 0.000110082 0.000177884 0.000176801 5 6 -0.000169929 -0.000109139 0.000147850 6 6 0.000360209 -0.000036646 0.000018625 7 1 0.000114547 -0.000026252 0.000091364 8 1 -0.000044818 -0.000033299 -0.000000398 9 1 -0.000001629 0.000026116 0.000021880 10 1 0.000001682 0.000020386 -0.000000948 11 1 0.000106487 -0.000119397 0.000060149 12 1 0.000040888 0.000051719 0.000043712 13 1 -0.000021484 -0.000186979 -0.000122744 14 1 0.000043732 0.000033488 -0.000089805 15 1 -0.000031654 -0.000144218 -0.000025770 16 1 -0.000143276 -0.000078666 -0.000114854 17 1 -0.000077919 0.000067874 0.000033634 18 1 -0.000006352 -0.000018320 -0.000096227 19 1 0.000077198 -0.000093677 -0.000051779 20 1 -0.000039702 -0.000029968 -0.000090075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677628 RMS 0.000178129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000998340 RMS 0.000157302 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.47D-04 DEPred=-1.48D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 8.4853D-01 5.6876D-01 Trust test= 9.97D-01 RLast= 1.90D-01 DXMaxT set to 5.69D-01 ITU= 1 1 0 Eigenvalues --- 0.00243 0.00263 0.00278 0.00328 0.00333 Eigenvalues --- 0.03085 0.03430 0.03470 0.04544 0.04676 Eigenvalues --- 0.04771 0.04956 0.05329 0.05372 0.05423 Eigenvalues --- 0.05440 0.05488 0.05509 0.08223 0.08849 Eigenvalues --- 0.12213 0.12549 0.14218 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16210 0.16966 0.17315 0.20083 0.22321 Eigenvalues --- 0.26375 0.28764 0.28819 0.29107 0.30459 Eigenvalues --- 0.33733 0.33781 0.33849 0.33887 0.33909 Eigenvalues --- 0.33943 0.33995 0.33997 0.34028 0.34034 Eigenvalues --- 0.34070 0.34112 0.34218 0.34325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.77971719D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02890 -0.02890 Iteration 1 RMS(Cart)= 0.00758012 RMS(Int)= 0.00002522 Iteration 2 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89968 0.00018 0.00001 0.00060 0.00061 2.90030 R2 2.89810 -0.00045 0.00005 -0.00154 -0.00149 2.89661 R3 2.07810 0.00002 0.00000 0.00010 0.00011 2.07820 R4 2.07401 0.00012 0.00003 0.00037 0.00040 2.07441 R5 2.91177 0.00021 -0.00001 0.00020 0.00019 2.91196 R6 2.08163 -0.00005 -0.00001 -0.00009 -0.00010 2.08153 R7 2.07975 -0.00017 -0.00002 -0.00052 -0.00054 2.07922 R8 2.90304 -0.00005 0.00024 -0.00008 0.00016 2.90321 R9 2.90330 0.00014 -0.00019 0.00038 0.00019 2.90349 R10 2.08162 0.00001 -0.00002 0.00008 0.00006 2.08168 R11 2.07251 -0.00002 -0.00001 -0.00004 -0.00005 2.07246 R12 2.07468 0.00012 -0.00001 0.00039 0.00038 2.07507 R13 2.07279 -0.00018 0.00003 -0.00053 -0.00050 2.07229 R14 2.07236 -0.00005 0.00001 -0.00016 -0.00015 2.07221 R15 2.07547 0.00004 -0.00002 0.00010 0.00008 2.07556 R16 2.06948 0.00008 0.00005 0.00025 0.00030 2.06978 R17 2.07154 -0.00009 0.00001 -0.00027 -0.00026 2.07128 R18 2.07307 0.00005 -0.00000 0.00015 0.00014 2.07322 R19 2.07304 0.00003 -0.00000 0.00009 0.00008 2.07313 A1 1.96650 0.00028 0.00030 0.00175 0.00206 1.96856 A2 1.90632 -0.00006 -0.00018 -0.00026 -0.00044 1.90588 A3 1.92242 -0.00018 -0.00018 -0.00176 -0.00193 1.92049 A4 1.90910 -0.00008 0.00004 0.00023 0.00027 1.90937 A5 1.90351 -0.00002 0.00003 0.00001 0.00004 1.90355 A6 1.85247 0.00005 -0.00003 -0.00008 -0.00011 1.85236 A7 2.01983 -0.00100 -0.00027 -0.00571 -0.00598 2.01385 A8 1.90555 0.00035 -0.00006 0.00113 0.00106 1.90661 A9 1.89193 0.00023 0.00015 0.00158 0.00173 1.89366 A10 1.90117 0.00022 -0.00003 -0.00006 -0.00010 1.90106 A11 1.89025 0.00043 0.00017 0.00304 0.00322 1.89347 A12 1.84740 -0.00018 0.00008 0.00056 0.00063 1.84803 A13 1.92867 0.00014 -0.00004 -0.00075 -0.00079 1.92788 A14 1.96703 -0.00033 -0.00001 -0.00221 -0.00222 1.96481 A15 1.87704 0.00004 0.00006 0.00027 0.00033 1.87737 A16 1.92758 0.00012 0.00005 0.00051 0.00055 1.92813 A17 1.87965 -0.00008 0.00012 0.00094 0.00105 1.88071 A18 1.88044 0.00011 -0.00017 0.00143 0.00127 1.88171 A19 1.94514 -0.00009 -0.00015 -0.00068 -0.00083 1.94431 A20 1.93640 -0.00009 -0.00024 -0.00096 -0.00120 1.93520 A21 1.94297 -0.00003 0.00052 0.00031 0.00084 1.94381 A22 1.87734 0.00011 -0.00006 0.00082 0.00076 1.87810 A23 1.88159 0.00007 -0.00003 0.00059 0.00056 1.88215 A24 1.87737 0.00004 -0.00006 -0.00000 -0.00006 1.87732 A25 1.93547 0.00007 -0.00006 0.00041 0.00036 1.93582 A26 1.93252 0.00018 -0.00008 0.00120 0.00111 1.93364 A27 1.95770 -0.00007 0.00000 -0.00052 -0.00052 1.95718 A28 1.87717 -0.00008 0.00005 -0.00001 0.00004 1.87722 A29 1.87683 -0.00002 0.00006 -0.00041 -0.00035 1.87647 A30 1.88098 -0.00008 0.00003 -0.00072 -0.00068 1.88030 A31 1.94648 -0.00017 0.00011 -0.00117 -0.00106 1.94542 A32 1.93950 0.00007 -0.00003 0.00049 0.00046 1.93996 A33 1.94058 -0.00000 -0.00004 0.00002 -0.00002 1.94056 A34 1.87893 0.00004 -0.00002 0.00014 0.00012 1.87905 A35 1.87955 0.00008 -0.00001 0.00035 0.00034 1.87989 A36 1.87565 -0.00001 -0.00001 0.00021 0.00021 1.87586 D1 -3.06583 -0.00008 0.00026 -0.00643 -0.00617 -3.07200 D2 1.06555 0.00007 0.00056 -0.00308 -0.00252 1.06304 D3 -0.93916 -0.00004 0.00042 -0.00518 -0.00476 -0.94392 D4 -0.94044 -0.00004 0.00039 -0.00515 -0.00476 -0.94520 D5 -3.09224 0.00011 0.00069 -0.00179 -0.00111 -3.09335 D6 1.18623 0.00001 0.00054 -0.00389 -0.00336 1.18287 D7 1.08762 -0.00012 0.00014 -0.00640 -0.00625 1.08137 D8 -1.06418 0.00003 0.00044 -0.00304 -0.00260 -1.06678 D9 -3.06890 -0.00007 0.00030 -0.00514 -0.00484 -3.07374 D10 3.14064 0.00004 0.00007 0.00176 0.00183 -3.14072 D11 -1.04596 0.00002 0.00009 0.00149 0.00157 -1.04438 D12 1.04253 0.00006 0.00003 0.00210 0.00213 1.04466 D13 1.01682 -0.00001 0.00007 0.00075 0.00082 1.01764 D14 3.11342 -0.00003 0.00009 0.00048 0.00057 3.11398 D15 -1.08129 0.00001 0.00003 0.00109 0.00112 -1.08017 D16 -1.00217 -0.00002 0.00007 0.00071 0.00078 -1.00139 D17 1.09442 -0.00004 0.00009 0.00044 0.00053 1.09495 D18 -3.10028 -0.00000 0.00003 0.00105 0.00108 -3.09920 D19 3.01087 0.00001 -0.00145 0.00108 -0.00037 3.01050 D20 -1.10635 0.00003 -0.00142 -0.00044 -0.00187 -1.10822 D21 0.96364 0.00000 -0.00160 0.00020 -0.00140 0.96224 D22 -1.11821 -0.00007 -0.00176 -0.00163 -0.00339 -1.12160 D23 1.04776 -0.00005 -0.00173 -0.00315 -0.00488 1.04287 D24 3.11774 -0.00008 -0.00191 -0.00251 -0.00441 3.11333 D25 0.88331 0.00006 -0.00159 0.00060 -0.00099 0.88232 D26 3.04928 0.00009 -0.00157 -0.00092 -0.00248 3.04679 D27 -1.16393 0.00006 -0.00174 -0.00027 -0.00201 -1.16594 D28 -0.99050 -0.00013 -0.00023 -0.00829 -0.00852 -0.99902 D29 1.10108 -0.00010 -0.00057 -0.00835 -0.00891 1.09217 D30 -3.09193 -0.00014 -0.00045 -0.00878 -0.00924 -3.10116 D31 3.10423 0.00011 -0.00023 -0.00527 -0.00549 3.09873 D32 -1.08738 0.00013 -0.00057 -0.00533 -0.00589 -1.09327 D33 1.00280 0.00010 -0.00045 -0.00576 -0.00621 0.99659 D34 1.05512 -0.00005 -0.00012 -0.00782 -0.00794 1.04718 D35 -3.13648 -0.00002 -0.00046 -0.00788 -0.00834 3.13837 D36 -1.04630 -0.00006 -0.00034 -0.00832 -0.00866 -1.05496 D37 -3.12278 -0.00009 0.00041 -0.00722 -0.00681 -3.12959 D38 -1.04034 -0.00003 0.00039 -0.00619 -0.00580 -1.04614 D39 1.06166 -0.00006 0.00038 -0.00663 -0.00625 1.05541 D40 -0.95621 -0.00005 0.00039 -0.00943 -0.00904 -0.96525 D41 1.12623 0.00001 0.00037 -0.00840 -0.00804 1.11820 D42 -3.05495 -0.00002 0.00035 -0.00884 -0.00849 -3.06344 D43 1.09241 -0.00002 0.00046 -0.00718 -0.00673 1.08568 D44 -3.10833 0.00004 0.00043 -0.00615 -0.00572 -3.11405 D45 -1.00633 0.00001 0.00042 -0.00659 -0.00617 -1.01250 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.030072 0.001800 NO RMS Displacement 0.007584 0.001200 NO Predicted change in Energy=-8.904385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007900 0.025760 0.026821 2 6 0 0.008364 -0.073135 1.558315 3 6 0 1.404530 -0.024853 2.208621 4 6 0 1.282109 0.056342 3.737893 5 6 0 2.285883 -1.216078 1.802530 6 6 0 -1.427248 0.069876 -0.550272 7 1 0 -1.413507 0.139494 -1.644046 8 1 0 -1.992190 -0.831261 -0.281167 9 1 0 -1.984040 0.934309 -0.167830 10 1 0 0.540649 0.927087 -0.283222 11 1 0 0.530801 -0.824754 -0.410720 12 1 0 -0.497809 -1.001298 1.867515 13 1 0 -0.595895 0.750176 1.967744 14 1 0 0.691322 0.927296 4.046370 15 1 0 0.788558 -0.838785 4.139057 16 1 0 2.266946 0.132684 4.214148 17 1 0 1.901076 0.895354 1.862016 18 1 0 3.266934 -1.161070 2.289333 19 1 0 1.820526 -2.165042 2.101287 20 1 0 2.456128 -1.253865 0.721222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534770 0.000000 3 C 2.599572 1.540944 0.000000 4 C 3.929010 2.527796 1.536311 0.000000 5 C 3.155431 2.559893 1.536460 2.524330 0.000000 6 C 1.532818 2.554911 3.954672 5.072392 4.580032 7 H 2.186426 3.510277 4.776127 6.019844 5.234687 8 H 2.183288 2.821465 4.288012 5.259441 4.774074 9 H 2.183684 2.822090 4.248519 5.166548 5.170950 10 H 1.099738 2.162182 2.803884 4.180589 3.462566 11 H 1.097731 2.171398 2.874751 4.307178 2.851653 12 H 2.164027 1.101500 2.165339 2.790166 2.792722 13 H 2.153532 1.100273 2.158794 2.672402 3.492577 14 H 4.178332 2.767257 2.189194 1.096699 3.488767 15 H 4.276946 2.802704 2.183687 1.098079 2.800659 16 H 4.766557 3.492420 2.188770 1.096608 2.763226 17 H 2.787171 2.147688 1.101577 2.146153 2.147035 18 H 4.153560 3.512302 2.183129 2.742252 1.096569 19 H 3.527912 2.820430 2.182884 2.811213 1.098338 20 H 2.862004 2.843659 2.197427 3.492172 1.095280 6 7 8 9 10 6 C 0.000000 7 H 1.096073 0.000000 8 H 1.097099 1.770502 0.000000 9 H 1.097052 1.771003 1.769222 0.000000 10 H 2.163040 2.508160 3.083353 2.527335 0.000000 11 H 2.157265 2.496237 2.526324 3.078591 1.756502 12 H 2.803027 3.804072 2.622769 3.177748 3.069647 13 H 2.737583 3.753192 3.083534 2.553728 2.527821 14 H 5.133480 6.118150 5.387145 4.991702 4.332213 15 H 5.265478 6.265013 5.222164 5.420372 4.768261 16 H 6.029155 6.918396 6.267159 6.157532 4.882368 17 H 4.192646 4.883672 4.767803 4.383596 2.540436 18 H 5.622626 6.250557 5.862988 6.164493 4.290812 19 H 4.751175 5.458697 4.689548 5.406439 4.109164 20 H 4.295299 4.744473 4.579401 5.029275 3.071567 11 12 13 14 15 11 H 0.000000 12 H 2.505905 0.000000 13 H 3.067073 1.757079 0.000000 14 H 4.791773 3.143392 2.451323 0.000000 15 H 4.557094 2.615541 3.025905 1.771182 0.000000 16 H 5.031927 3.799536 3.691000 1.772610 1.770599 17 H 3.162554 3.058099 2.503421 2.497184 3.070806 18 H 3.858732 3.791668 4.321773 3.752629 3.109292 19 H 3.125690 2.604540 3.788854 3.823742 2.641292 20 H 2.274272 3.178604 3.858087 4.350702 3.825529 16 17 18 19 20 16 H 0.000000 17 H 2.499610 0.000000 18 H 2.525606 2.505403 0.000000 19 H 3.153255 3.070792 1.770711 0.000000 20 H 3.762823 2.495723 1.767763 1.771669 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.497116 0.362243 -0.299345 2 6 0 0.304406 -0.485311 0.163921 3 6 0 -1.074976 -0.013065 -0.334877 4 6 0 -2.159073 -1.036971 0.034719 5 6 0 -1.448515 1.379994 0.194806 6 6 0 2.844852 -0.214239 0.148770 7 1 0 3.680459 0.407592 -0.192497 8 1 0 2.903512 -0.279616 1.242347 9 1 0 2.996184 -1.224852 -0.250331 10 1 0 1.480217 0.441425 -1.396099 11 1 0 1.400896 1.387111 0.081970 12 1 0 0.292231 -0.523810 1.264680 13 1 0 0.460934 -1.521315 -0.171930 14 1 0 -1.928862 -2.028496 -0.373485 15 1 0 -2.246191 -1.138508 1.124617 16 1 0 -3.141071 -0.735398 -0.349056 17 1 0 -1.028891 0.045494 -1.433931 18 1 0 -2.438411 1.683601 -0.166293 19 1 0 -1.480797 1.383864 1.292662 20 1 0 -0.733078 2.147000 -0.120614 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5867564 1.6932780 1.4563109 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.6190295475 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.65D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000642 -0.000061 0.000776 Ang= 0.12 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) = -237.084738235 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157089 0.000016516 -0.000188422 2 6 -0.000175465 -0.000144418 -0.000147912 3 6 0.000183833 0.000069774 0.000295866 4 6 0.000033807 0.000033447 0.000010121 5 6 0.000039410 -0.000008518 0.000001142 6 6 0.000104877 0.000011719 0.000021980 7 1 0.000001892 0.000005071 -0.000007073 8 1 -0.000017422 0.000009258 -0.000009018 9 1 -0.000038632 -0.000006348 -0.000012010 10 1 -0.000027519 -0.000010838 0.000016429 11 1 -0.000052622 0.000050739 0.000014264 12 1 0.000001067 0.000066543 -0.000007279 13 1 0.000013381 -0.000023595 -0.000050316 14 1 0.000025296 -0.000009382 -0.000008822 15 1 0.000021221 0.000009816 0.000001665 16 1 0.000014998 -0.000004456 -0.000047545 17 1 -0.000032543 -0.000033366 0.000063599 18 1 0.000019138 -0.000019585 -0.000016901 19 1 0.000002393 0.000010327 0.000000339 20 1 0.000039979 -0.000022705 0.000069892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295866 RMS 0.000071958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470966 RMS 0.000070713 Search for a local minimum. Step number 4 out of a maximum of 110 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= -7.17D-06 DEPred=-8.90D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 9.5653D-01 1.0976D-01 Trust test= 8.05D-01 RLast= 3.66D-02 DXMaxT set to 5.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00209 0.00264 0.00278 0.00331 0.00341 Eigenvalues --- 0.03295 0.03462 0.03540 0.04629 0.04766 Eigenvalues --- 0.04802 0.04962 0.05331 0.05387 0.05429 Eigenvalues --- 0.05455 0.05487 0.05503 0.08275 0.08786 Eigenvalues --- 0.12226 0.12392 0.14961 0.15880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16087 0.17205 0.17402 0.19788 0.23094 Eigenvalues --- 0.27480 0.28635 0.28782 0.29315 0.30722 Eigenvalues --- 0.33657 0.33791 0.33835 0.33888 0.33939 Eigenvalues --- 0.33963 0.33996 0.33996 0.34028 0.34043 Eigenvalues --- 0.34108 0.34205 0.34277 0.34499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.36845783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02909 0.05513 -0.08422 Iteration 1 RMS(Cart)= 0.00368894 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90030 0.00017 0.00005 0.00046 0.00051 2.90081 R2 2.89661 -0.00004 0.00009 -0.00038 -0.00029 2.89632 R3 2.07820 -0.00003 0.00001 -0.00008 -0.00007 2.07814 R4 2.07441 -0.00007 0.00010 -0.00021 -0.00011 2.07430 R5 2.91196 0.00047 -0.00002 0.00161 0.00159 2.91355 R6 2.08153 -0.00006 -0.00003 -0.00013 -0.00017 2.08137 R7 2.07922 -0.00004 -0.00007 -0.00009 -0.00016 2.07906 R8 2.90321 -0.00005 0.00071 -0.00086 -0.00015 2.90306 R9 2.90349 0.00008 -0.00054 0.00080 0.00026 2.90375 R10 2.08168 -0.00006 -0.00005 -0.00010 -0.00015 2.08153 R11 2.07246 -0.00002 -0.00003 -0.00004 -0.00007 2.07239 R12 2.07507 -0.00002 -0.00001 0.00001 -0.00000 2.07506 R13 2.07229 -0.00001 0.00007 -0.00015 -0.00008 2.07221 R14 2.07221 0.00001 0.00002 -0.00002 0.00000 2.07222 R15 2.07556 -0.00001 -0.00005 0.00004 -0.00001 2.07555 R16 2.06978 -0.00006 0.00015 -0.00025 -0.00009 2.06968 R17 2.07128 0.00001 0.00003 -0.00004 -0.00002 2.07126 R18 2.07322 -0.00000 0.00000 0.00001 0.00001 2.07323 R19 2.07313 0.00001 -0.00001 0.00005 0.00004 2.07316 A1 1.96856 0.00008 0.00095 -0.00057 0.00037 1.96893 A2 1.90588 -0.00003 -0.00054 0.00041 -0.00014 1.90574 A3 1.92049 -0.00001 -0.00057 0.00055 -0.00002 1.92047 A4 1.90937 -0.00003 0.00012 -0.00036 -0.00024 1.90913 A5 1.90355 -0.00003 0.00008 -0.00013 -0.00005 1.90350 A6 1.85236 0.00002 -0.00009 0.00015 0.00005 1.85241 A7 2.01385 0.00027 -0.00097 0.00161 0.00063 2.01448 A8 1.90661 -0.00005 -0.00015 0.00051 0.00036 1.90697 A9 1.89366 -0.00014 0.00049 -0.00140 -0.00091 1.89276 A10 1.90106 -0.00007 -0.00010 0.00040 0.00029 1.90135 A11 1.89347 -0.00007 0.00059 -0.00079 -0.00019 1.89328 A12 1.84803 0.00003 0.00025 -0.00052 -0.00027 1.84777 A13 1.92788 0.00012 -0.00014 0.00116 0.00102 1.92890 A14 1.96481 0.00004 -0.00008 0.00013 0.00005 1.96486 A15 1.87737 -0.00005 0.00017 -0.00031 -0.00014 1.87724 A16 1.92813 -0.00012 0.00015 -0.00054 -0.00039 1.92774 A17 1.88071 -0.00004 0.00037 -0.00113 -0.00077 1.87994 A18 1.88171 0.00004 -0.00045 0.00062 0.00017 1.88187 A19 1.94431 0.00001 -0.00045 0.00055 0.00010 1.94440 A20 1.93520 0.00003 -0.00073 0.00090 0.00017 1.93537 A21 1.94381 -0.00008 0.00154 -0.00214 -0.00060 1.94321 A22 1.87810 0.00000 -0.00015 0.00045 0.00029 1.87839 A23 1.88215 0.00003 -0.00007 0.00014 0.00007 1.88221 A24 1.87732 0.00002 -0.00016 0.00015 -0.00001 1.87731 A25 1.93582 0.00003 -0.00015 0.00037 0.00022 1.93604 A26 1.93364 -0.00002 -0.00020 0.00025 0.00005 1.93368 A27 1.95718 0.00007 -0.00001 0.00020 0.00018 1.95736 A28 1.87722 -0.00001 0.00016 -0.00024 -0.00008 1.87713 A29 1.87647 -0.00005 0.00016 -0.00043 -0.00027 1.87620 A30 1.88030 -0.00002 0.00008 -0.00020 -0.00012 1.88018 A31 1.94542 -0.00002 0.00028 -0.00051 -0.00024 1.94518 A32 1.93996 0.00002 -0.00008 0.00026 0.00018 1.94014 A33 1.94056 0.00005 -0.00012 0.00037 0.00025 1.94080 A34 1.87905 -0.00001 -0.00006 0.00002 -0.00003 1.87902 A35 1.87989 -0.00002 -0.00001 -0.00004 -0.00005 1.87983 A36 1.87586 -0.00004 -0.00001 -0.00010 -0.00011 1.87575 D1 -3.07200 0.00004 0.00059 0.00087 0.00145 -3.07054 D2 1.06304 -0.00003 0.00156 -0.00123 0.00033 1.06336 D3 -0.94392 0.00003 0.00107 -0.00013 0.00094 -0.94298 D4 -0.94520 0.00003 0.00099 0.00031 0.00130 -0.94390 D5 -3.09335 -0.00004 0.00196 -0.00179 0.00017 -3.09318 D6 1.18287 0.00002 0.00148 -0.00069 0.00079 1.18366 D7 1.08137 0.00003 0.00024 0.00103 0.00127 1.08264 D8 -1.06678 -0.00004 0.00121 -0.00106 0.00015 -1.06664 D9 -3.07374 0.00002 0.00072 0.00004 0.00076 -3.07298 D10 -3.14072 -0.00001 0.00025 -0.00063 -0.00039 -3.14111 D11 -1.04438 -0.00002 0.00030 -0.00077 -0.00047 -1.04485 D12 1.04466 -0.00001 0.00016 -0.00048 -0.00032 1.04433 D13 1.01764 -0.00000 0.00022 -0.00051 -0.00029 1.01735 D14 3.11398 -0.00001 0.00028 -0.00065 -0.00037 3.11361 D15 -1.08017 -0.00000 0.00013 -0.00036 -0.00023 -1.08039 D16 -1.00139 0.00001 0.00022 -0.00041 -0.00019 -1.00158 D17 1.09495 0.00001 0.00028 -0.00055 -0.00027 1.09468 D18 -3.09920 0.00001 0.00013 -0.00026 -0.00013 -3.09933 D19 3.01050 -0.00005 -0.00423 -0.00223 -0.00646 3.00404 D20 -1.10822 -0.00009 -0.00420 -0.00196 -0.00616 -1.11438 D21 0.96224 -0.00004 -0.00470 -0.00132 -0.00602 0.95622 D22 -1.12160 0.00003 -0.00523 -0.00008 -0.00530 -1.12690 D23 1.04287 -0.00001 -0.00520 0.00019 -0.00500 1.03787 D24 3.11333 0.00003 -0.00569 0.00083 -0.00486 3.10846 D25 0.88232 -0.00000 -0.00467 -0.00090 -0.00557 0.87675 D26 3.04679 -0.00004 -0.00464 -0.00063 -0.00527 3.04152 D27 -1.16594 0.00000 -0.00513 0.00001 -0.00513 -1.17106 D28 -0.99902 0.00000 -0.00092 -0.00014 -0.00107 -1.00008 D29 1.09217 0.00003 -0.00192 0.00140 -0.00052 1.09165 D30 -3.10116 0.00002 -0.00158 0.00078 -0.00081 -3.10197 D31 3.09873 -0.00005 -0.00082 -0.00076 -0.00158 3.09715 D32 -1.09327 -0.00002 -0.00182 0.00078 -0.00104 -1.09431 D33 0.99659 -0.00003 -0.00148 0.00016 -0.00132 0.99527 D34 1.04718 -0.00001 -0.00058 -0.00054 -0.00112 1.04607 D35 3.13837 0.00002 -0.00158 0.00100 -0.00057 3.13779 D36 -1.05496 0.00001 -0.00124 0.00038 -0.00086 -1.05582 D37 -3.12959 -0.00003 0.00100 -0.00134 -0.00034 -3.12993 D38 -1.04614 -0.00003 0.00096 -0.00124 -0.00028 -1.04641 D39 1.05541 -0.00003 0.00091 -0.00119 -0.00027 1.05514 D40 -0.96525 0.00006 0.00087 -0.00014 0.00073 -0.96453 D41 1.11820 0.00006 0.00083 -0.00004 0.00080 1.11900 D42 -3.06344 0.00007 0.00079 0.00001 0.00080 -3.06264 D43 1.08568 -0.00002 0.00113 -0.00144 -0.00031 1.08537 D44 -3.11405 -0.00003 0.00109 -0.00134 -0.00024 -3.11429 D45 -1.01250 -0.00002 0.00105 -0.00129 -0.00024 -1.01274 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011232 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-1.659331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009031 0.027517 0.025823 2 6 0 0.008078 -0.076495 1.557242 3 6 0 1.404688 -0.026373 2.208451 4 6 0 1.283088 0.058565 3.737506 5 6 0 2.286701 -1.218313 1.805377 6 6 0 -1.428349 0.071500 -0.550951 7 1 0 -1.414538 0.145186 -1.644449 8 1 0 -1.991966 -0.831502 -0.285311 9 1 0 -1.986695 0.933597 -0.165462 10 1 0 0.537922 0.930773 -0.281284 11 1 0 0.530856 -0.820594 -0.414758 12 1 0 -0.496182 -1.006436 1.863900 13 1 0 -0.598157 0.744232 1.968709 14 1 0 0.693318 0.930759 4.044288 15 1 0 0.789386 -0.835311 4.141261 16 1 0 2.268463 0.135331 4.212483 17 1 0 1.900922 0.893260 1.860132 18 1 0 3.267685 -1.161941 2.292160 19 1 0 1.821674 -2.166776 2.106217 20 1 0 2.457370 -1.258742 0.724282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535042 0.000000 3 C 2.601032 1.541787 0.000000 4 C 3.930283 2.529317 1.536232 0.000000 5 C 3.160583 2.560750 1.536599 2.524040 0.000000 6 C 1.532666 2.555328 3.956005 5.073748 4.584484 7 H 2.186116 3.510527 4.777270 6.020808 5.240190 8 H 2.183289 2.822271 4.290028 5.263198 4.777822 9 H 2.183741 2.822608 4.249528 5.166268 5.174634 10 H 1.099702 2.162291 2.804674 4.179317 3.468566 11 H 1.097672 2.171582 2.876734 4.310461 2.858351 12 H 2.164464 1.101412 2.166229 2.794714 2.791550 13 H 2.153034 1.100190 2.159327 2.671678 3.492945 14 H 4.178181 2.769389 2.189165 1.096661 3.488567 15 H 4.280043 2.804175 2.183742 1.098077 2.800892 16 H 4.767255 3.493496 2.188241 1.096567 2.761674 17 H 2.786058 2.148261 1.101499 2.145452 2.147223 18 H 4.157879 3.513308 2.183410 2.741767 1.096570 19 H 3.534748 2.821309 2.183039 2.811285 1.098334 20 H 2.868003 2.844392 2.197642 3.491956 1.095230 6 7 8 9 10 6 C 0.000000 7 H 1.096065 0.000000 8 H 1.097106 1.770479 0.000000 9 H 1.097071 1.770977 1.769172 0.000000 10 H 2.162705 2.507482 3.083175 2.527275 0.000000 11 H 2.157050 2.495882 2.526165 3.078539 1.756460 12 H 2.803995 3.805013 2.624325 3.178627 3.069849 13 H 2.736874 3.752366 3.083221 2.553152 2.527439 14 H 5.133812 6.117345 5.390895 4.990439 4.328363 15 H 5.268539 6.268420 5.227856 5.420657 4.768772 16 H 6.029991 6.918688 6.270261 6.157110 4.880721 17 H 4.191975 4.882005 4.767841 4.383860 2.538669 18 H 5.626489 6.255292 5.866555 6.167632 4.295773 19 H 4.757423 5.466784 4.695340 5.410778 4.116187 20 H 4.300532 4.751165 4.582402 5.034651 3.080490 11 12 13 14 15 11 H 0.000000 12 H 2.506318 0.000000 13 H 3.066638 1.756765 0.000000 14 H 4.793405 3.149877 2.451679 0.000000 15 H 4.563372 2.620752 3.023278 1.771337 0.000000 16 H 5.034325 3.802990 3.690906 1.772590 1.770560 17 H 3.160618 3.058589 2.505872 2.496047 3.070344 18 H 3.864473 3.791343 4.322366 3.751894 3.109313 19 H 3.135879 2.603375 3.787936 3.824138 2.641935 20 H 2.280536 3.175824 3.859631 4.350659 3.825860 16 17 18 19 20 16 H 0.000000 17 H 2.498619 0.000000 18 H 2.523688 2.505701 0.000000 19 H 3.152090 3.070938 1.770654 0.000000 20 H 3.761206 2.496178 1.767546 1.771548 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.498573 0.361632 -0.300957 2 6 0 0.305255 -0.482826 0.167268 3 6 0 -1.075085 -0.013279 -0.334025 4 6 0 -2.158615 -1.038532 0.033167 5 6 0 -1.452355 1.379296 0.194690 6 6 0 2.846282 -0.213521 0.148427 7 1 0 3.681763 0.406160 -0.197008 8 1 0 2.906373 -0.273491 1.242243 9 1 0 2.996703 -1.226224 -0.245745 10 1 0 1.480820 0.435539 -1.398030 11 1 0 1.403496 1.388328 0.075526 12 1 0 0.293421 -0.516169 1.268111 13 1 0 0.461887 -1.520370 -0.163469 14 1 0 -1.926957 -2.029473 -0.375531 15 1 0 -2.247648 -1.140833 1.122838 16 1 0 -3.140033 -0.737198 -0.352158 17 1 0 -1.027364 0.044857 -1.432953 18 1 0 -2.442157 1.681091 -0.168184 19 1 0 -1.486613 1.383423 1.292482 20 1 0 -0.738018 2.147742 -0.119539 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5875416 1.6912189 1.4550052 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5587723575 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000526 0.000064 -0.000290 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -237.084739785 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019226 -0.000030797 -0.000018104 2 6 0.000032840 -0.000016107 -0.000025375 3 6 -0.000000658 0.000003670 0.000060511 4 6 -0.000063085 -0.000027556 -0.000019609 5 6 -0.000022132 0.000016144 -0.000033886 6 6 0.000016357 -0.000012945 0.000032045 7 1 -0.000005185 0.000002981 -0.000014165 8 1 -0.000011773 0.000006660 -0.000008418 9 1 -0.000016363 -0.000006880 -0.000006946 10 1 -0.000004357 -0.000002813 0.000025854 11 1 0.000006337 0.000009499 -0.000008003 12 1 0.000018361 0.000014164 -0.000002246 13 1 0.000011525 0.000028555 0.000013916 14 1 -0.000000684 -0.000008119 0.000004102 15 1 0.000006052 0.000019320 0.000016156 16 1 0.000025999 0.000001211 -0.000015521 17 1 -0.000021504 -0.000013427 -0.000010359 18 1 0.000011591 0.000004629 -0.000001521 19 1 -0.000006815 0.000022120 0.000011181 20 1 0.000004267 -0.000010307 0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063085 RMS 0.000019400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056088 RMS 0.000013777 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.55D-06 DEPred=-1.66D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 9.5653D-01 5.2460D-02 Trust test= 9.34D-01 RLast= 1.75D-02 DXMaxT set to 5.69D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00265 0.00278 0.00333 0.00378 Eigenvalues --- 0.03296 0.03458 0.03507 0.04639 0.04765 Eigenvalues --- 0.04941 0.04982 0.05329 0.05379 0.05430 Eigenvalues --- 0.05441 0.05475 0.05503 0.08268 0.08853 Eigenvalues --- 0.12224 0.12502 0.14647 0.15564 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16019 Eigenvalues --- 0.16306 0.17295 0.17499 0.20044 0.23138 Eigenvalues --- 0.28290 0.28720 0.29065 0.30117 0.31113 Eigenvalues --- 0.33721 0.33784 0.33826 0.33889 0.33935 Eigenvalues --- 0.33987 0.33995 0.34000 0.34029 0.34044 Eigenvalues --- 0.34109 0.34214 0.34309 0.34505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.01685880D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25687 -0.17263 -0.11141 0.02718 Iteration 1 RMS(Cart)= 0.00090814 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90081 -0.00001 0.00017 -0.00015 0.00002 2.90083 R2 2.89632 0.00001 -0.00024 0.00028 0.00003 2.89635 R3 2.07814 -0.00001 -0.00001 -0.00003 -0.00004 2.07810 R4 2.07430 -0.00000 -0.00002 0.00001 -0.00002 2.07428 R5 2.91355 -0.00006 0.00043 -0.00053 -0.00010 2.91345 R6 2.08137 -0.00002 -0.00004 -0.00004 -0.00008 2.08129 R7 2.07906 0.00002 -0.00007 0.00012 0.00005 2.07911 R8 2.90306 -0.00001 -0.00025 0.00020 -0.00006 2.90300 R9 2.90375 -0.00002 0.00026 -0.00033 -0.00007 2.90368 R10 2.08153 -0.00002 -0.00002 -0.00005 -0.00007 2.08146 R11 2.07239 -0.00001 -0.00001 -0.00001 -0.00002 2.07237 R12 2.07506 -0.00001 0.00004 -0.00008 -0.00004 2.07503 R13 2.07221 0.00002 -0.00009 0.00014 0.00005 2.07226 R14 2.07222 0.00001 -0.00002 0.00005 0.00003 2.07224 R15 2.07555 -0.00001 0.00002 -0.00006 -0.00004 2.07551 R16 2.06968 0.00000 -0.00005 0.00004 -0.00001 2.06968 R17 2.07126 0.00001 -0.00004 0.00008 0.00004 2.07130 R18 2.07323 -0.00000 0.00002 -0.00002 -0.00001 2.07322 R19 2.07316 0.00000 0.00002 -0.00001 0.00001 2.07317 A1 1.96893 -0.00000 -0.00002 0.00005 0.00003 1.96896 A2 1.90574 -0.00002 0.00010 -0.00042 -0.00032 1.90542 A3 1.92047 0.00001 -0.00000 0.00019 0.00019 1.92066 A4 1.90913 0.00001 -0.00008 0.00010 0.00002 1.90916 A5 1.90350 -0.00000 -0.00003 0.00010 0.00006 1.90356 A6 1.85241 0.00000 0.00003 -0.00002 0.00001 1.85242 A7 2.01448 0.00000 -0.00008 0.00013 0.00004 2.01452 A8 1.90697 0.00000 0.00024 -0.00014 0.00010 1.90706 A9 1.89276 0.00001 -0.00023 0.00022 -0.00001 1.89275 A10 1.90135 -0.00001 0.00010 -0.00015 -0.00005 1.90130 A11 1.89328 -0.00001 0.00006 -0.00026 -0.00020 1.89308 A12 1.84777 0.00001 -0.00009 0.00022 0.00013 1.84790 A13 1.92890 0.00002 0.00023 -0.00006 0.00017 1.92907 A14 1.96486 -0.00002 -0.00017 0.00002 -0.00015 1.96471 A15 1.87724 -0.00001 -0.00006 -0.00017 -0.00023 1.87701 A16 1.92774 0.00001 -0.00010 0.00016 0.00006 1.92780 A17 1.87994 0.00000 -0.00022 0.00034 0.00012 1.88007 A18 1.88187 0.00001 0.00031 -0.00029 0.00002 1.88189 A19 1.94440 0.00001 0.00009 -0.00002 0.00007 1.94448 A20 1.93537 0.00004 0.00017 0.00011 0.00028 1.93566 A21 1.94321 -0.00005 -0.00057 0.00021 -0.00036 1.94285 A22 1.87839 -0.00002 0.00020 -0.00021 -0.00002 1.87837 A23 1.88221 0.00001 0.00009 -0.00007 0.00003 1.88224 A24 1.87731 0.00000 0.00005 -0.00005 -0.00000 1.87731 A25 1.93604 0.00000 0.00014 -0.00010 0.00004 1.93608 A26 1.93368 -0.00003 0.00018 -0.00044 -0.00026 1.93343 A27 1.95736 0.00002 0.00000 0.00020 0.00020 1.95756 A28 1.87713 0.00001 -0.00007 0.00008 0.00001 1.87714 A29 1.87620 -0.00001 -0.00015 0.00013 -0.00003 1.87617 A30 1.88018 0.00001 -0.00012 0.00015 0.00003 1.88021 A31 1.94518 0.00000 -0.00025 0.00023 -0.00002 1.94517 A32 1.94014 0.00002 0.00012 0.00003 0.00014 1.94028 A33 1.94080 0.00002 0.00010 0.00004 0.00014 1.94095 A34 1.87902 -0.00001 0.00002 -0.00009 -0.00007 1.87895 A35 1.87983 -0.00001 0.00002 -0.00012 -0.00010 1.87974 A36 1.87575 -0.00002 -0.00001 -0.00012 -0.00012 1.87563 D1 -3.07054 -0.00000 -0.00039 -0.00057 -0.00096 -3.07151 D2 1.06336 0.00000 -0.00065 -0.00034 -0.00100 1.06236 D3 -0.94298 -0.00001 -0.00055 -0.00065 -0.00120 -0.94418 D4 -0.94390 0.00000 -0.00043 -0.00071 -0.00114 -0.94504 D5 -3.09318 0.00000 -0.00069 -0.00048 -0.00117 -3.09436 D6 1.18366 -0.00001 -0.00059 -0.00079 -0.00138 1.18229 D7 1.08264 -0.00000 -0.00033 -0.00087 -0.00121 1.08144 D8 -1.06664 0.00000 -0.00060 -0.00065 -0.00124 -1.06788 D9 -3.07298 -0.00001 -0.00049 -0.00095 -0.00144 -3.07442 D10 -3.14111 -0.00001 -0.00001 -0.00061 -0.00062 3.14146 D11 -1.04485 -0.00001 -0.00007 -0.00054 -0.00061 -1.04546 D12 1.04433 -0.00001 0.00007 -0.00064 -0.00058 1.04375 D13 1.01735 0.00001 -0.00007 -0.00018 -0.00024 1.01711 D14 3.11361 0.00001 -0.00013 -0.00011 -0.00024 3.11337 D15 -1.08039 0.00001 0.00000 -0.00021 -0.00021 -1.08060 D16 -1.00158 0.00000 -0.00005 -0.00026 -0.00031 -1.00189 D17 1.09468 0.00000 -0.00011 -0.00020 -0.00030 1.09437 D18 -3.09933 0.00000 0.00003 -0.00030 -0.00027 -3.09959 D19 3.00404 0.00000 -0.00033 -0.00009 -0.00042 3.00362 D20 -1.11438 0.00001 -0.00040 0.00009 -0.00032 -1.11469 D21 0.95622 -0.00000 -0.00016 -0.00036 -0.00052 0.95569 D22 -1.12690 0.00000 0.00001 -0.00031 -0.00030 -1.12720 D23 1.03787 0.00001 -0.00007 -0.00013 -0.00020 1.03767 D24 3.10846 -0.00000 0.00017 -0.00058 -0.00041 3.10806 D25 0.87675 0.00000 -0.00002 -0.00027 -0.00028 0.87647 D26 3.04152 0.00001 -0.00009 -0.00009 -0.00018 3.04134 D27 -1.17106 -0.00001 0.00015 -0.00054 -0.00039 -1.17145 D28 -1.00008 -0.00001 -0.00077 0.00073 -0.00004 -1.00012 D29 1.09165 -0.00000 -0.00035 0.00053 0.00018 1.09182 D30 -3.10197 -0.00000 -0.00056 0.00068 0.00012 -3.10184 D31 3.09715 0.00000 -0.00065 0.00064 -0.00002 3.09714 D32 -1.09431 0.00001 -0.00023 0.00043 0.00020 -1.09411 D33 0.99527 0.00001 -0.00044 0.00059 0.00015 0.99541 D34 1.04607 -0.00001 -0.00084 0.00069 -0.00015 1.04592 D35 3.13779 0.00000 -0.00042 0.00049 0.00007 3.13786 D36 -1.05582 -0.00000 -0.00063 0.00065 0.00001 -1.05580 D37 -3.12993 -0.00001 -0.00105 -0.00028 -0.00133 -3.13126 D38 -1.04641 -0.00002 -0.00092 -0.00053 -0.00145 -1.04786 D39 1.05514 -0.00002 -0.00095 -0.00051 -0.00146 1.05368 D40 -0.96453 0.00000 -0.00094 -0.00023 -0.00117 -0.96569 D41 1.11900 -0.00001 -0.00082 -0.00048 -0.00129 1.11770 D42 -3.06264 -0.00001 -0.00084 -0.00046 -0.00130 -3.06394 D43 1.08537 0.00001 -0.00108 0.00010 -0.00097 1.08440 D44 -3.11429 0.00000 -0.00095 -0.00014 -0.00110 -3.11539 D45 -1.01274 0.00000 -0.00098 -0.00012 -0.00110 -1.01384 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002951 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.002133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008896 0.028149 0.025834 2 6 0 0.008141 -0.076281 1.557236 3 6 0 1.404656 -0.026496 2.208552 4 6 0 1.283195 0.058636 3.737576 5 6 0 2.286223 -1.218711 1.805452 6 6 0 -1.428187 0.071091 -0.551133 7 1 0 -1.414266 0.145726 -1.644587 8 1 0 -1.990994 -0.832686 -0.286430 9 1 0 -1.987640 0.932238 -0.165109 10 1 0 0.537222 0.932113 -0.280606 11 1 0 0.531928 -0.819166 -0.415108 12 1 0 -0.496228 -1.006174 1.863716 13 1 0 -0.597834 0.744568 1.968912 14 1 0 0.693758 0.931031 4.044385 15 1 0 0.789453 -0.835000 4.141755 16 1 0 2.268816 0.135272 4.212121 17 1 0 1.901013 0.892929 1.859972 18 1 0 3.267727 -1.162041 2.291184 19 1 0 1.821339 -2.166786 2.107664 20 1 0 2.455809 -1.260177 0.724230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535053 0.000000 3 C 2.601032 1.541734 0.000000 4 C 3.930325 2.529396 1.536202 0.000000 5 C 3.160581 2.560550 1.536563 2.524041 0.000000 6 C 1.532685 2.555382 3.956056 5.073930 4.584095 7 H 2.186138 3.510584 4.777307 6.020927 5.240046 8 H 2.183406 2.822728 4.290141 5.263781 4.776984 9 H 2.183865 2.822539 4.249836 5.166478 5.174515 10 H 1.099682 2.162047 2.804867 4.179141 3.469393 11 H 1.097663 2.171721 2.876381 4.310420 2.857985 12 H 2.164515 1.101371 2.166112 2.794909 2.791165 13 H 2.153058 1.100217 2.159151 2.671506 3.492703 14 H 4.178237 2.769595 2.189181 1.096649 3.488574 15 H 4.280560 2.804611 2.183903 1.098057 2.801047 16 H 4.767016 3.493396 2.187974 1.096593 2.761454 17 H 2.785616 2.148018 1.101463 2.145493 2.147181 18 H 4.157478 3.513183 2.183421 2.742348 1.096585 19 H 3.535749 2.821502 2.182807 2.810466 1.098314 20 H 2.867457 2.843692 2.197749 3.492069 1.095226 6 7 8 9 10 6 C 0.000000 7 H 1.096087 0.000000 8 H 1.097102 1.770451 0.000000 9 H 1.097076 1.770936 1.769092 0.000000 10 H 2.162724 2.507420 3.083249 2.527502 0.000000 11 H 2.157107 2.496059 2.526238 3.078659 1.756444 12 H 2.803666 3.804978 2.624415 3.177716 3.069705 13 H 2.737460 3.752673 3.084671 2.553591 2.526630 14 H 5.134289 6.117587 5.392082 4.990966 4.327823 15 H 5.268978 6.268968 5.228740 5.420743 4.769024 16 H 6.029970 6.918542 6.270557 6.157330 4.880365 17 H 4.191946 4.881733 4.767862 4.384532 2.538412 18 H 5.625921 6.254727 5.865725 6.167517 4.295957 19 H 4.757806 5.467746 4.695253 5.410894 4.117762 20 H 4.299331 4.750299 4.580201 5.034068 3.081689 11 12 13 14 15 11 H 0.000000 12 H 2.507014 0.000000 13 H 3.066787 1.756840 0.000000 14 H 4.793376 3.150261 2.451645 0.000000 15 H 4.564162 2.621400 3.023384 1.771300 0.000000 16 H 5.033784 3.803074 3.690651 1.772618 1.770564 17 H 3.159375 3.058328 2.505617 2.496112 3.070479 18 H 3.863441 3.791357 4.322220 3.752329 3.110211 19 H 3.137362 2.603393 3.787828 3.823453 2.641206 20 H 2.279013 3.174503 3.859141 4.350820 3.825832 16 17 18 19 20 16 H 0.000000 17 H 2.498385 0.000000 18 H 2.524053 2.505345 0.000000 19 H 3.150944 3.070759 1.770658 0.000000 20 H 3.761333 2.496713 1.767537 1.771547 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.498600 0.361166 -0.301586 2 6 0 0.305186 -0.482870 0.167195 3 6 0 -1.075136 -0.013271 -0.333934 4 6 0 -2.158834 -1.038306 0.033246 5 6 0 -1.452018 1.379356 0.194816 6 6 0 2.846249 -0.213351 0.148853 7 1 0 3.681807 0.405719 -0.197561 8 1 0 2.906401 -0.271577 1.242756 9 1 0 2.996780 -1.226713 -0.243593 10 1 0 1.481003 0.433501 -1.398745 11 1 0 1.403373 1.388377 0.073424 12 1 0 0.293506 -0.515902 1.268008 13 1 0 0.461417 -1.520541 -0.163423 14 1 0 -1.927468 -2.029287 -0.375489 15 1 0 -2.248205 -1.140701 1.122858 16 1 0 -3.140042 -0.736500 -0.352318 17 1 0 -1.027256 0.044900 -1.432817 18 1 0 -2.441266 1.681956 -0.168942 19 1 0 -1.487428 1.382866 1.292554 20 1 0 -0.736909 2.147557 -0.118243 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5878606 1.6911735 1.4550495 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5606167353 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000009 0.000043 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) = -237.084739902 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000940 0.000000661 0.000011632 2 6 0.000004276 -0.000004774 -0.000006298 3 6 -0.000011637 -0.000003434 -0.000006493 4 6 0.000000479 -0.000005286 -0.000015691 5 6 0.000002064 0.000002060 0.000003801 6 6 0.000006904 -0.000006928 0.000006189 7 1 -0.000000546 -0.000000331 -0.000002751 8 1 0.000001335 -0.000002792 -0.000000994 9 1 0.000000107 -0.000001622 -0.000000075 10 1 0.000000312 0.000003291 -0.000001660 11 1 -0.000003013 0.000001938 -0.000001859 12 1 -0.000005102 -0.000003526 0.000002260 13 1 -0.000003432 0.000003771 -0.000003400 14 1 -0.000002095 0.000000153 0.000000757 15 1 -0.000000013 0.000003332 -0.000001260 16 1 0.000002978 0.000001611 0.000003727 17 1 0.000002986 0.000009741 0.000005628 18 1 0.000002927 0.000000615 0.000000238 19 1 -0.000000149 -0.000001075 0.000003151 20 1 0.000000681 0.000002596 0.000003100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015691 RMS 0.000004445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013562 RMS 0.000003160 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-07 DEPred=-1.00D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.53D-03 DXMaxT set to 5.69D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00186 0.00263 0.00279 0.00326 0.00360 Eigenvalues --- 0.03267 0.03456 0.03564 0.04644 0.04767 Eigenvalues --- 0.04961 0.05101 0.05365 0.05394 0.05428 Eigenvalues --- 0.05455 0.05484 0.05500 0.08321 0.08928 Eigenvalues --- 0.12019 0.12526 0.14717 0.15607 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16017 0.16084 Eigenvalues --- 0.16235 0.17418 0.17512 0.20067 0.23203 Eigenvalues --- 0.28428 0.28682 0.29118 0.30333 0.30846 Eigenvalues --- 0.33710 0.33796 0.33863 0.33919 0.33980 Eigenvalues --- 0.33988 0.33995 0.34026 0.34041 0.34105 Eigenvalues --- 0.34108 0.34214 0.34357 0.34633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-4.32112311D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18906 -0.16999 -0.01208 -0.00892 0.00193 Iteration 1 RMS(Cart)= 0.00027996 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90083 -0.00001 0.00002 -0.00006 -0.00004 2.90079 R2 2.89635 -0.00001 -0.00001 -0.00001 -0.00003 2.89633 R3 2.07810 0.00000 -0.00001 0.00002 0.00001 2.07811 R4 2.07428 -0.00000 -0.00000 -0.00001 -0.00001 2.07427 R5 2.91345 -0.00000 0.00001 -0.00002 -0.00001 2.91345 R6 2.08129 0.00001 -0.00002 0.00003 0.00001 2.08130 R7 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R8 2.90300 -0.00001 -0.00003 -0.00002 -0.00005 2.90295 R9 2.90368 0.00000 0.00001 -0.00001 -0.00000 2.90368 R10 2.08146 0.00001 -0.00001 0.00003 0.00002 2.08148 R11 2.07237 0.00000 -0.00001 0.00001 -0.00000 2.07237 R12 2.07503 -0.00000 -0.00000 -0.00001 -0.00001 2.07501 R13 2.07226 0.00000 0.00000 0.00002 0.00002 2.07228 R14 2.07224 0.00000 0.00000 0.00000 0.00001 2.07225 R15 2.07551 0.00000 -0.00001 0.00001 0.00001 2.07552 R16 2.06968 -0.00000 -0.00000 -0.00000 -0.00001 2.06967 R17 2.07130 0.00000 0.00000 0.00000 0.00001 2.07131 R18 2.07322 0.00000 -0.00000 0.00000 0.00000 2.07322 R19 2.07317 0.00000 0.00000 -0.00000 0.00000 2.07317 A1 1.96896 -0.00001 0.00001 -0.00004 -0.00004 1.96893 A2 1.90542 0.00000 -0.00005 0.00005 -0.00000 1.90542 A3 1.92066 0.00001 0.00003 0.00001 0.00004 1.92071 A4 1.90916 0.00000 -0.00000 0.00002 0.00002 1.90918 A5 1.90356 -0.00000 0.00001 -0.00004 -0.00004 1.90353 A6 1.85242 -0.00000 0.00000 0.00001 0.00001 1.85243 A7 2.01452 -0.00000 -0.00000 0.00001 0.00000 2.01453 A8 1.90706 0.00000 0.00004 -0.00001 0.00003 1.90709 A9 1.89275 -0.00000 -0.00002 -0.00005 -0.00006 1.89268 A10 1.90130 0.00000 -0.00000 0.00003 0.00003 1.90132 A11 1.89308 0.00000 -0.00003 0.00003 -0.00000 1.89308 A12 1.84790 -0.00000 0.00002 -0.00002 0.00000 1.84790 A13 1.92907 0.00000 0.00005 -0.00005 -0.00000 1.92906 A14 1.96471 0.00000 -0.00004 0.00006 0.00002 1.96473 A15 1.87701 0.00000 -0.00005 0.00009 0.00004 1.87705 A16 1.92780 -0.00001 0.00001 -0.00007 -0.00006 1.92774 A17 1.88007 -0.00000 0.00001 -0.00005 -0.00004 1.88002 A18 1.88189 0.00000 0.00003 0.00002 0.00005 1.88194 A19 1.94448 0.00000 0.00002 -0.00002 0.00000 1.94448 A20 1.93566 -0.00000 0.00006 -0.00006 0.00001 1.93566 A21 1.94285 0.00000 -0.00011 0.00011 0.00000 1.94285 A22 1.87837 -0.00000 0.00001 -0.00003 -0.00001 1.87836 A23 1.88224 -0.00000 0.00001 -0.00001 -0.00000 1.88224 A24 1.87731 -0.00000 0.00000 -0.00000 0.00000 1.87731 A25 1.93608 0.00000 0.00002 0.00000 0.00002 1.93611 A26 1.93343 -0.00000 -0.00003 0.00001 -0.00003 1.93340 A27 1.95756 -0.00000 0.00004 -0.00003 0.00001 1.95757 A28 1.87714 -0.00000 -0.00000 -0.00000 -0.00001 1.87714 A29 1.87617 -0.00000 -0.00002 0.00001 -0.00001 1.87616 A30 1.88021 0.00000 -0.00000 0.00002 0.00001 1.88022 A31 1.94517 0.00000 -0.00002 0.00003 0.00001 1.94518 A32 1.94028 -0.00000 0.00004 -0.00003 0.00001 1.94029 A33 1.94095 -0.00000 0.00003 -0.00004 -0.00000 1.94095 A34 1.87895 -0.00000 -0.00001 0.00001 -0.00000 1.87895 A35 1.87974 -0.00000 -0.00002 0.00001 -0.00001 1.87973 A36 1.87563 0.00000 -0.00002 0.00002 -0.00000 1.87562 D1 -3.07151 -0.00000 -0.00021 -0.00018 -0.00040 -3.07191 D2 1.06236 -0.00000 -0.00024 -0.00022 -0.00046 1.06190 D3 -0.94418 -0.00000 -0.00027 -0.00018 -0.00045 -0.94463 D4 -0.94504 -0.00000 -0.00025 -0.00015 -0.00040 -0.94544 D5 -3.09436 -0.00000 -0.00027 -0.00019 -0.00046 -3.09482 D6 1.18229 -0.00000 -0.00030 -0.00014 -0.00045 1.18184 D7 1.08144 0.00000 -0.00026 -0.00010 -0.00036 1.08108 D8 -1.06788 0.00000 -0.00028 -0.00014 -0.00042 -1.06830 D9 -3.07442 0.00000 -0.00031 -0.00010 -0.00041 -3.07483 D10 3.14146 -0.00000 -0.00012 -0.00005 -0.00016 3.14130 D11 -1.04546 -0.00000 -0.00012 -0.00003 -0.00015 -1.04562 D12 1.04375 -0.00000 -0.00010 -0.00005 -0.00015 1.04360 D13 1.01711 -0.00000 -0.00005 -0.00010 -0.00015 1.01696 D14 3.11337 -0.00000 -0.00005 -0.00008 -0.00014 3.11323 D15 -1.08060 -0.00000 -0.00004 -0.00010 -0.00014 -1.08074 D16 -1.00189 -0.00000 -0.00006 -0.00010 -0.00016 -1.00204 D17 1.09437 0.00000 -0.00007 -0.00008 -0.00015 1.09423 D18 -3.09959 -0.00000 -0.00005 -0.00010 -0.00015 -3.09974 D19 3.00362 -0.00000 -0.00011 -0.00001 -0.00012 3.00350 D20 -1.11469 -0.00001 -0.00010 -0.00009 -0.00018 -1.11488 D21 0.95569 0.00000 -0.00012 0.00003 -0.00009 0.95561 D22 -1.12720 0.00000 -0.00006 0.00001 -0.00005 -1.12726 D23 1.03767 -0.00000 -0.00005 -0.00007 -0.00012 1.03755 D24 3.10806 0.00000 -0.00007 0.00005 -0.00002 3.10803 D25 0.87647 0.00000 -0.00006 0.00002 -0.00004 0.87643 D26 3.04134 -0.00000 -0.00005 -0.00006 -0.00010 3.04124 D27 -1.17145 0.00000 -0.00007 0.00006 -0.00001 -1.17146 D28 -1.00012 0.00000 -0.00007 -0.00003 -0.00010 -1.00022 D29 1.09182 -0.00000 -0.00000 -0.00011 -0.00011 1.09171 D30 -3.10184 0.00000 -0.00003 -0.00008 -0.00010 -3.10195 D31 3.09714 -0.00000 -0.00006 -0.00002 -0.00008 3.09705 D32 -1.09411 -0.00000 0.00001 -0.00011 -0.00009 -1.09420 D33 0.99541 -0.00000 -0.00001 -0.00007 -0.00008 0.99533 D34 1.04592 0.00000 -0.00010 0.00002 -0.00008 1.04584 D35 3.13786 -0.00000 -0.00003 -0.00006 -0.00009 3.13777 D36 -1.05580 0.00000 -0.00005 -0.00003 -0.00008 -1.05589 D37 -3.13126 0.00000 -0.00033 0.00021 -0.00012 -3.13138 D38 -1.04786 0.00000 -0.00035 0.00021 -0.00013 -1.04800 D39 1.05368 0.00000 -0.00035 0.00022 -0.00013 1.05355 D40 -0.96569 0.00000 -0.00030 0.00014 -0.00016 -0.96585 D41 1.11770 0.00000 -0.00031 0.00014 -0.00017 1.11754 D42 -3.06394 0.00000 -0.00031 0.00015 -0.00016 -3.06410 D43 1.08440 -0.00000 -0.00027 0.00005 -0.00021 1.08419 D44 -3.11539 -0.00000 -0.00028 0.00006 -0.00022 -3.11561 D45 -1.01384 -0.00000 -0.00028 0.00006 -0.00022 -1.01406 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.710278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1014 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5362 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5366 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1015 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0966 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,20) 1.0952 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8133 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1724 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0459 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.3867 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.0661 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4236 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.2667 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.4465 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.9364 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4655 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8767 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5273 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5696 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.5446 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.4551 -DE/DX = 0.0 ! ! A17 A(4,3,17) 107.7198 -DE/DX = 0.0 ! ! A18 A(5,3,17) 107.8245 -DE/DX = 0.0 ! ! A19 A(3,4,14) 111.4103 -DE/DX = 0.0 ! ! A20 A(3,4,15) 110.9049 -DE/DX = 0.0 ! ! A21 A(3,4,16) 111.3172 -DE/DX = 0.0 ! ! A22 A(14,4,15) 107.623 -DE/DX = 0.0 ! ! A23 A(14,4,16) 107.8444 -DE/DX = 0.0 ! ! A24 A(15,4,16) 107.5619 -DE/DX = 0.0 ! ! A25 A(3,5,18) 110.9294 -DE/DX = 0.0 ! ! A26 A(3,5,19) 110.7772 -DE/DX = 0.0 ! ! A27 A(3,5,20) 112.1601 -DE/DX = 0.0 ! ! A28 A(18,5,19) 107.5524 -DE/DX = 0.0 ! ! A29 A(18,5,20) 107.4967 -DE/DX = 0.0 ! ! A30 A(19,5,20) 107.728 -DE/DX = 0.0 ! ! A31 A(1,6,7) 111.4498 -DE/DX = 0.0 ! ! A32 A(1,6,8) 111.1699 -DE/DX = 0.0 ! ! A33 A(1,6,9) 111.2081 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6561 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.7009 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4654 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9844 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 60.8689 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -54.0975 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -54.1469 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -177.2936 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 67.7399 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 61.9619 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) -61.1848 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -176.1513 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9924 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.9007 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.8026 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.2759 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.3829 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.9139 -DE/DX = 0.0 ! ! D16 D(11,1,6,7) -57.4039 -DE/DX = 0.0 ! ! D17 D(11,1,6,8) 62.703 -DE/DX = 0.0 ! ! D18 D(11,1,6,9) -177.5937 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 172.0948 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -63.8673 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 54.7573 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -64.584 -DE/DX = 0.0 ! ! D23 D(12,2,3,5) 59.454 -DE/DX = 0.0 ! ! D24 D(12,2,3,17) 178.0785 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 50.2181 -DE/DX = 0.0 ! ! D26 D(13,2,3,5) 174.2561 -DE/DX = 0.0 ! ! D27 D(13,2,3,17) -67.1194 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -57.3028 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 62.5567 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.7226 -DE/DX = 0.0 ! ! D31 D(5,3,4,14) 177.4528 -DE/DX = 0.0 ! ! D32 D(5,3,4,15) -62.6876 -DE/DX = 0.0 ! ! D33 D(5,3,4,16) 57.033 -DE/DX = 0.0 ! ! D34 D(17,3,4,14) 59.9267 -DE/DX = 0.0 ! ! D35 D(17,3,4,15) 179.7863 -DE/DX = 0.0 ! ! D36 D(17,3,4,16) -60.4931 -DE/DX = 0.0 ! ! D37 D(2,3,5,18) -179.4081 -DE/DX = 0.0 ! ! D38 D(2,3,5,19) -60.0382 -DE/DX = 0.0 ! ! D39 D(2,3,5,20) 60.3715 -DE/DX = 0.0 ! ! D40 D(4,3,5,18) -55.3302 -DE/DX = 0.0 ! ! D41 D(4,3,5,19) 64.0397 -DE/DX = 0.0 ! ! D42 D(4,3,5,20) -175.5506 -DE/DX = 0.0 ! ! D43 D(17,3,5,18) 62.1315 -DE/DX = 0.0 ! ! D44 D(17,3,5,19) -178.4987 -DE/DX = 0.0 ! ! D45 D(17,3,5,20) -58.0889 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008896 0.028149 0.025834 2 6 0 0.008141 -0.076281 1.557236 3 6 0 1.404656 -0.026496 2.208552 4 6 0 1.283195 0.058636 3.737576 5 6 0 2.286223 -1.218711 1.805452 6 6 0 -1.428187 0.071091 -0.551133 7 1 0 -1.414266 0.145726 -1.644587 8 1 0 -1.990994 -0.832686 -0.286430 9 1 0 -1.987640 0.932238 -0.165109 10 1 0 0.537222 0.932113 -0.280606 11 1 0 0.531928 -0.819166 -0.415108 12 1 0 -0.496228 -1.006174 1.863716 13 1 0 -0.597834 0.744568 1.968912 14 1 0 0.693758 0.931031 4.044385 15 1 0 0.789453 -0.835000 4.141755 16 1 0 2.268816 0.135272 4.212121 17 1 0 1.901013 0.892929 1.859972 18 1 0 3.267727 -1.162041 2.291184 19 1 0 1.821339 -2.166786 2.107664 20 1 0 2.455809 -1.260177 0.724230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535053 0.000000 3 C 2.601032 1.541734 0.000000 4 C 3.930325 2.529396 1.536202 0.000000 5 C 3.160581 2.560550 1.536563 2.524041 0.000000 6 C 1.532685 2.555382 3.956056 5.073930 4.584095 7 H 2.186138 3.510584 4.777307 6.020927 5.240046 8 H 2.183406 2.822728 4.290141 5.263781 4.776984 9 H 2.183865 2.822539 4.249836 5.166478 5.174515 10 H 1.099682 2.162047 2.804867 4.179141 3.469393 11 H 1.097663 2.171721 2.876381 4.310420 2.857985 12 H 2.164515 1.101371 2.166112 2.794909 2.791165 13 H 2.153058 1.100217 2.159151 2.671506 3.492703 14 H 4.178237 2.769595 2.189181 1.096649 3.488574 15 H 4.280560 2.804611 2.183903 1.098057 2.801047 16 H 4.767016 3.493396 2.187974 1.096593 2.761454 17 H 2.785616 2.148018 1.101463 2.145493 2.147181 18 H 4.157478 3.513183 2.183421 2.742348 1.096585 19 H 3.535749 2.821502 2.182807 2.810466 1.098314 20 H 2.867457 2.843692 2.197749 3.492069 1.095226 6 7 8 9 10 6 C 0.000000 7 H 1.096087 0.000000 8 H 1.097102 1.770451 0.000000 9 H 1.097076 1.770936 1.769092 0.000000 10 H 2.162724 2.507420 3.083249 2.527502 0.000000 11 H 2.157107 2.496059 2.526238 3.078659 1.756444 12 H 2.803666 3.804978 2.624415 3.177716 3.069705 13 H 2.737460 3.752673 3.084671 2.553591 2.526630 14 H 5.134289 6.117587 5.392082 4.990966 4.327823 15 H 5.268978 6.268968 5.228740 5.420743 4.769024 16 H 6.029970 6.918542 6.270557 6.157330 4.880365 17 H 4.191946 4.881733 4.767862 4.384532 2.538412 18 H 5.625921 6.254727 5.865725 6.167517 4.295957 19 H 4.757806 5.467746 4.695253 5.410894 4.117762 20 H 4.299331 4.750299 4.580201 5.034068 3.081689 11 12 13 14 15 11 H 0.000000 12 H 2.507014 0.000000 13 H 3.066787 1.756840 0.000000 14 H 4.793376 3.150261 2.451645 0.000000 15 H 4.564162 2.621400 3.023384 1.771300 0.000000 16 H 5.033784 3.803074 3.690651 1.772618 1.770564 17 H 3.159375 3.058328 2.505617 2.496112 3.070479 18 H 3.863441 3.791357 4.322220 3.752329 3.110211 19 H 3.137362 2.603393 3.787828 3.823453 2.641206 20 H 2.279013 3.174503 3.859141 4.350820 3.825832 16 17 18 19 20 16 H 0.000000 17 H 2.498385 0.000000 18 H 2.524053 2.505345 0.000000 19 H 3.150944 3.070759 1.770658 0.000000 20 H 3.761333 2.496713 1.767537 1.771547 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.498600 0.361166 -0.301586 2 6 0 0.305186 -0.482870 0.167195 3 6 0 -1.075136 -0.013271 -0.333934 4 6 0 -2.158834 -1.038306 0.033246 5 6 0 -1.452018 1.379356 0.194816 6 6 0 2.846249 -0.213351 0.148853 7 1 0 3.681807 0.405719 -0.197561 8 1 0 2.906401 -0.271577 1.242756 9 1 0 2.996780 -1.226713 -0.243593 10 1 0 1.481003 0.433501 -1.398745 11 1 0 1.403373 1.388377 0.073424 12 1 0 0.293506 -0.515902 1.268008 13 1 0 0.461417 -1.520541 -0.163423 14 1 0 -1.927468 -2.029287 -0.375489 15 1 0 -2.248205 -1.140701 1.122858 16 1 0 -3.140042 -0.736500 -0.352318 17 1 0 -1.027256 0.044900 -1.432817 18 1 0 -2.441266 1.681956 -0.168942 19 1 0 -1.487428 1.382866 1.292554 20 1 0 -0.736909 2.147557 -0.118243 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5878606 1.6911735 1.4550495 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18306 -10.17579 -10.17247 -10.17016 -10.16812 Alpha occ. eigenvalues -- -10.16807 -0.80549 -0.75519 -0.67622 -0.66928 Alpha occ. eigenvalues -- -0.58798 -0.55159 -0.46603 -0.43949 -0.43382 Alpha occ. eigenvalues -- -0.41206 -0.39201 -0.37763 -0.37394 -0.35935 Alpha occ. eigenvalues -- -0.34337 -0.32923 -0.31442 -0.31140 -0.30443 Alpha virt. eigenvalues -- 0.08741 0.11080 0.12371 0.13038 0.14995 Alpha virt. eigenvalues -- 0.15863 0.16481 0.16976 0.17947 0.18666 Alpha virt. eigenvalues -- 0.19452 0.19896 0.21710 0.22065 0.23744 Alpha virt. eigenvalues -- 0.25194 0.26767 0.27448 0.28677 0.49576 Alpha virt. eigenvalues -- 0.51288 0.52153 0.52458 0.53656 0.56101 Alpha virt. eigenvalues -- 0.58370 0.63044 0.65725 0.67818 0.69161 Alpha virt. eigenvalues -- 0.71857 0.72962 0.74502 0.80757 0.81554 Alpha virt. eigenvalues -- 0.85669 0.86930 0.88636 0.89956 0.90311 Alpha virt. eigenvalues -- 0.90745 0.91670 0.92244 0.94296 0.95319 Alpha virt. eigenvalues -- 0.96873 0.97032 0.97265 0.99826 1.01111 Alpha virt. eigenvalues -- 1.03468 1.10291 1.27676 1.40877 1.43316 Alpha virt. eigenvalues -- 1.44492 1.46317 1.54727 1.61225 1.69299 Alpha virt. eigenvalues -- 1.73431 1.79055 1.83994 1.84509 1.90994 Alpha virt. eigenvalues -- 1.93432 1.96611 1.98402 2.00309 2.02074 Alpha virt. eigenvalues -- 2.04072 2.10152 2.13961 2.21127 2.24169 Alpha virt. eigenvalues -- 2.24915 2.26280 2.33374 2.35717 2.37870 Alpha virt. eigenvalues -- 2.44820 2.51816 2.53301 2.59267 2.68780 Alpha virt. eigenvalues -- 2.76850 2.80167 4.12367 4.21511 4.29138 Alpha virt. eigenvalues -- 4.33814 4.46879 4.59380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959537 0.386823 -0.032834 0.004018 -0.004319 0.370579 2 C 0.386823 5.008732 0.390291 -0.046624 -0.048079 -0.041772 3 C -0.032834 0.390291 4.835250 0.378415 0.381058 0.003568 4 C 0.004018 -0.046624 0.378415 5.110799 -0.054436 -0.000134 5 C -0.004319 -0.048079 0.381058 -0.054436 5.111821 0.000148 6 C 0.370579 -0.041772 0.003568 -0.000134 0.000148 5.067187 7 H -0.027666 0.004067 -0.000125 0.000002 0.000004 0.371481 8 H -0.034885 -0.004280 0.000058 0.000001 -0.000012 0.377400 9 H -0.034729 -0.004672 -0.000018 -0.000005 0.000001 0.377165 10 H 0.376324 -0.041872 -0.003613 0.000073 -0.000695 -0.038733 11 H 0.376774 -0.037764 -0.004634 0.000013 0.002420 -0.038321 12 H -0.040472 0.364732 -0.037615 -0.003959 -0.008231 -0.002826 13 H -0.042150 0.369094 -0.037478 -0.004833 0.005678 -0.003862 14 H 0.000005 -0.004267 -0.029741 0.369586 0.005296 -0.000003 15 H 0.000017 -0.006028 -0.033979 0.371720 -0.005521 0.000000 16 H -0.000140 0.004711 -0.028423 0.367916 -0.003692 0.000002 17 H -0.005557 -0.048847 0.378602 -0.046096 -0.048684 0.000029 18 H 0.000107 0.004904 -0.029934 -0.004493 0.369989 -0.000000 19 H -0.000362 -0.005902 -0.034898 -0.005201 0.371277 -0.000026 20 H 0.001974 -0.004643 -0.028893 0.005127 0.370420 -0.000095 7 8 9 10 11 12 1 C -0.027666 -0.034885 -0.034729 0.376324 0.376774 -0.040472 2 C 0.004067 -0.004280 -0.004672 -0.041872 -0.037764 0.364732 3 C -0.000125 0.000058 -0.000018 -0.003613 -0.004634 -0.037615 4 C 0.000002 0.000001 -0.000005 0.000073 0.000013 -0.003959 5 C 0.000004 -0.000012 0.000001 -0.000695 0.002420 -0.008231 6 C 0.371481 0.377400 0.377165 -0.038733 -0.038321 -0.002826 7 H 0.579524 -0.031433 -0.031360 -0.002688 -0.002527 -0.000050 8 H -0.031433 0.579812 -0.032918 0.005277 -0.004530 0.004674 9 H -0.031360 -0.032918 0.580013 -0.004554 0.005195 -0.000377 10 H -0.002688 0.005277 -0.004554 0.614103 -0.040390 0.006068 11 H -0.002527 -0.004530 0.005195 -0.040390 0.605783 -0.005725 12 H -0.000050 0.004674 -0.000377 0.006068 -0.005725 0.624736 13 H 0.000010 -0.000400 0.005453 -0.004886 0.005892 -0.039714 14 H 0.000000 0.000000 -0.000000 -0.000004 0.000001 -0.000270 15 H 0.000000 -0.000001 0.000000 0.000009 0.000002 0.004853 16 H -0.000000 0.000000 0.000000 0.000000 0.000003 -0.000087 17 H 0.000000 0.000009 0.000002 0.006225 -0.000271 0.006607 18 H -0.000000 -0.000000 0.000000 -0.000031 -0.000090 -0.000037 19 H 0.000000 0.000001 0.000000 0.000079 0.000307 0.005728 20 H 0.000005 0.000008 0.000001 0.000459 0.003134 -0.000021 13 14 15 16 17 18 1 C -0.042150 0.000005 0.000017 -0.000140 -0.005557 0.000107 2 C 0.369094 -0.004267 -0.006028 0.004711 -0.048847 0.004904 3 C -0.037478 -0.029741 -0.033979 -0.028423 0.378602 -0.029934 4 C -0.004833 0.369586 0.371720 0.367916 -0.046096 -0.004493 5 C 0.005678 0.005296 -0.005521 -0.003692 -0.048684 0.369989 6 C -0.003862 -0.000003 0.000000 0.000002 0.000029 -0.000000 7 H 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H -0.000400 0.000000 -0.000001 0.000000 0.000009 -0.000000 9 H 0.005453 -0.000000 0.000000 0.000000 0.000002 0.000000 10 H -0.004886 -0.000004 0.000009 0.000000 0.006225 -0.000031 11 H 0.005892 0.000001 0.000002 0.000003 -0.000271 -0.000090 12 H -0.039714 -0.000270 0.004853 -0.000087 0.006607 -0.000037 13 H 0.622463 0.005335 -0.000290 0.000028 -0.003563 -0.000170 14 H 0.005335 0.581100 -0.031665 -0.030316 -0.003362 -0.000017 15 H -0.000290 -0.031665 0.584706 -0.032056 0.005882 -0.000224 16 H 0.000028 -0.030316 -0.032056 0.583148 -0.003399 0.004380 17 H -0.003563 -0.003362 0.005882 -0.003399 0.644458 -0.003205 18 H -0.000170 -0.000017 -0.000224 0.004380 -0.003205 0.582320 19 H -0.000009 -0.000048 0.004874 -0.000224 0.005950 -0.031868 20 H -0.000043 -0.000185 -0.000039 -0.000044 -0.003393 -0.030421 19 20 1 C -0.000362 0.001974 2 C -0.005902 -0.004643 3 C -0.034898 -0.028893 4 C -0.005201 0.005127 5 C 0.371277 0.370420 6 C -0.000026 -0.000095 7 H 0.000000 0.000005 8 H 0.000001 0.000008 9 H 0.000000 0.000001 10 H 0.000079 0.000459 11 H 0.000307 0.003134 12 H 0.005728 -0.000021 13 H -0.000009 -0.000043 14 H -0.000048 -0.000185 15 H 0.004874 -0.000039 16 H -0.000224 -0.000044 17 H 0.005950 -0.003393 18 H -0.031868 -0.030421 19 H 0.585226 -0.031813 20 H -0.031813 0.574226 Mulliken charges: 1 1 C -0.253044 2 C -0.238604 3 C -0.065056 4 C -0.441891 5 C -0.444444 6 C -0.441784 7 H 0.140755 8 H 0.141218 9 H 0.140802 10 H 0.128849 11 H 0.134727 12 H 0.121986 13 H 0.123446 14 H 0.138557 15 H 0.137740 16 H 0.138194 17 H 0.118613 18 H 0.138791 19 H 0.136907 20 H 0.144238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010532 2 C 0.006828 3 C 0.053557 4 C -0.027399 5 C -0.024508 6 C -0.019009 Electronic spatial extent (au): = 908.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0159 Y= 0.0333 Z= -0.0782 Tot= 0.0865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1058 YY= -41.7336 ZZ= -41.1455 XY= 0.0424 XZ= 0.0429 YZ= 0.1558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4442 YY= -0.0720 ZZ= 0.5161 XY= 0.0424 XZ= 0.0429 YZ= 0.1558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6513 YYY= -0.7607 ZZZ= 0.8675 XYY= 1.5386 XXY= 1.9150 XXZ= -1.5374 XZZ= 0.0306 YZZ= -0.1065 YYZ= -1.1230 XYZ= 0.3639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.3564 YYYY= -249.7674 ZZZZ= -96.9282 XXXY= -0.0613 XXXZ= 1.0124 YYYX= 0.8600 YYYZ= 1.4674 ZZZX= -0.3750 ZZZY= -0.2634 XXYY= -195.5557 XXZZ= -168.0225 YYZZ= -59.5335 XXYZ= -0.6108 YYXZ= 0.2293 ZZXY= 0.1354 N-N= 2.525606167353D+02 E-N=-1.052040497485D+03 KE= 2.346281400311D+02 B after Tr= 0.004865 0.007458 0.003847 Rot= 0.999991 -0.001804 0.001867 -0.003206 Ang= -0.47 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,3,B4,2,A3,4,D2,0 C,1,B5,2,A4,5,D3,0 H,6,B6,1,A5,5,D4,0 H,6,B7,1,A6,7,D5,0 H,6,B8,1,A7,7,D6,0 H,1,B9,2,A8,6,D7,0 H,1,B10,2,A9,6,D8,0 H,2,B11,1,A10,3,D9,0 H,2,B12,1,A11,3,D10,0 H,4,B13,3,A12,13,D11,0 H,4,B14,3,A13,14,D12,0 H,4,B15,3,A14,14,D13,0 H,3,B16,2,A15,4,D14,0 H,5,B17,3,A16,17,D15,0 H,5,B18,3,A17,18,D16,0 H,5,B19,3,A18,18,D17,0 Variables: B1=1.5350529 B2=1.54173397 B3=1.53620164 B4=1.53656343 B5=1.53268462 B6=1.09608676 B7=1.09710197 B8=1.09707606 B9=1.09968157 B10=1.09766324 B11=1.10137122 B12=1.10021678 B13=1.09664874 B14=1.09805666 B15=1.09659271 B16=1.10146319 B17=1.09658464 B18=1.09831437 B19=1.09522582 A1=115.42364099 A2=110.52730908 A3=112.56955107 A4=112.81333387 A5=111.44976226 A6=111.16993935 A7=111.2081187 A8=109.1723653 A9=110.04585 A10=109.26668421 A11=108.4464766 A12=111.41030844 A13=110.90490788 A14=111.31721766 A15=107.54460581 A16=110.92939521 A17=110.77723091 A18=112.16010508 D1=172.09475376 D2=124.0379814 D3=153.86879208 D4=-127.44455622 D5=120.10695285 D6=-120.18976977 D7=121.83749131 D8=-122.05377383 D9=-123.14670247 D10=121.88681287 D11=-35.49564203 D12=119.85957652 D13=-120.41978212 D14=-117.3374994 D15=62.13145074 D16=119.36986961 D17=-120.22036917 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C6H14\BESSELMAN\03-Sep-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H14 2-methylpentane 1\\0,1\C,-0.0088956636,0.028149429,0.0258342535\C,0.0081408819,-0.076 281008,1.5572360454\C,1.4046555369,-0.0264958975,2.2085515566\C,1.2831 945119,0.0586362458,3.7375758304\C,2.2862229114,-1.2187111557,1.805452 4165\C,-1.4281867002,0.0710912658,-0.5511329011\H,-1.4142662506,0.1457 262891,-1.6445870675\H,-1.9909943331,-0.8326856866,-0.2864301841\H,-1. 9876402074,0.9322378181,-0.1651092222\H,0.5372218915,0.932112603,-0.28 06061891\H,0.531928192,-0.8191662063,-0.4151083226\H,-0.4962284531,-1. 0061735205,1.8637161606\H,-0.5978341941,0.7445683855,1.9689124286\H,0. 6937583793,0.9310305661,4.0443846717\H,0.7894527042,-0.8350003048,4.14 17554501\H,2.2688159975,0.1352723571,4.2121206243\H,1.9010126553,0.892 9293998,1.8599717351\H,3.2677273487,-1.1620408369,2.2911842265\H,1.821 3394892,-2.1667860485,2.1076640162\H,2.4558086122,-1.2601770426,0.7242 304807\\Version=ES64L-G16RevC.01\State=1-A\HF=-237.0847399\RMSD=6.194e -09\RMSF=4.445e-06\Dipole=0.0179934,0.020528,-0.0203194\Quadrupole=-0. 1505669,0.3565401,-0.2059733,0.1771568,-0.1322785,0.0036134\PG=C01 [X( C6H14)]\\@ The archive entry for this job was punched. OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 11 minutes 58.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:25:08 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-13362/514811/Gau-7377.chk" ----------------------- C6H14 2-methylpentane 1 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0088956636,0.028149429,0.0258342535 C,0,0.0081408819,-0.076281008,1.5572360454 C,0,1.4046555369,-0.0264958975,2.2085515566 C,0,1.2831945119,0.0586362458,3.7375758304 C,0,2.2862229114,-1.2187111557,1.8054524165 C,0,-1.4281867002,0.0710912658,-0.5511329011 H,0,-1.4142662506,0.1457262891,-1.6445870675 H,0,-1.9909943331,-0.8326856866,-0.2864301841 H,0,-1.9876402074,0.9322378181,-0.1651092222 H,0,0.5372218915,0.932112603,-0.2806061891 H,0,0.531928192,-0.8191662063,-0.4151083226 H,0,-0.4962284531,-1.0061735205,1.8637161606 H,0,-0.5978341941,0.7445683855,1.9689124286 H,0,0.6937583793,0.9310305661,4.0443846717 H,0,0.7894527042,-0.8350003048,4.1417554501 H,0,2.2688159975,0.1352723571,4.2121206243 H,0,1.9010126553,0.8929293998,1.8599717351 H,0,3.2677273487,-1.1620408369,2.2911842265 H,0,1.8213394892,-2.1667860485,2.1076640162 H,0,2.4558086122,-1.2601770426,0.7242304807 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5327 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5417 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1014 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5362 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.5366 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.1015 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0966 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.0966 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(5,20) 1.0952 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8133 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.1724 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.0459 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.3867 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 109.0661 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 106.1358 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4236 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.2667 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 108.4465 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 108.9364 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.4655 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 105.8767 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.5273 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.5696 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 107.5446 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.4551 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 107.7198 calculate D2E/DX2 analytically ! ! A18 A(5,3,17) 107.8245 calculate D2E/DX2 analytically ! ! A19 A(3,4,14) 111.4103 calculate D2E/DX2 analytically ! ! A20 A(3,4,15) 110.9049 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 111.3172 calculate D2E/DX2 analytically ! ! A22 A(14,4,15) 107.623 calculate D2E/DX2 analytically ! ! A23 A(14,4,16) 107.8444 calculate D2E/DX2 analytically ! ! A24 A(15,4,16) 107.5619 calculate D2E/DX2 analytically ! ! A25 A(3,5,18) 110.9294 calculate D2E/DX2 analytically ! ! A26 A(3,5,19) 110.7772 calculate D2E/DX2 analytically ! ! A27 A(3,5,20) 112.1601 calculate D2E/DX2 analytically ! ! A28 A(18,5,19) 107.5524 calculate D2E/DX2 analytically ! ! A29 A(18,5,20) 107.4967 calculate D2E/DX2 analytically ! ! A30 A(19,5,20) 107.728 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 111.4498 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 111.1699 calculate D2E/DX2 analytically ! ! A33 A(1,6,9) 111.2081 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.6561 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.7009 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.4654 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -175.9844 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 60.8689 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -54.0975 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -54.1469 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,12) -177.2936 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,13) 67.7399 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 61.9619 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,12) -61.1848 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,13) -176.1513 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 179.9924 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -59.9007 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 59.8026 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 58.2759 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 178.3829 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -61.9139 calculate D2E/DX2 analytically ! ! D16 D(11,1,6,7) -57.4039 calculate D2E/DX2 analytically ! ! D17 D(11,1,6,8) 62.703 calculate D2E/DX2 analytically ! ! D18 D(11,1,6,9) -177.5937 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 172.0948 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -63.8673 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) 54.7573 calculate D2E/DX2 analytically ! ! D22 D(12,2,3,4) -64.584 calculate D2E/DX2 analytically ! ! D23 D(12,2,3,5) 59.454 calculate D2E/DX2 analytically ! ! D24 D(12,2,3,17) 178.0785 calculate D2E/DX2 analytically ! ! D25 D(13,2,3,4) 50.2181 calculate D2E/DX2 analytically ! ! D26 D(13,2,3,5) 174.2561 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,17) -67.1194 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,14) -57.3028 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,15) 62.5567 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,16) -177.7226 calculate D2E/DX2 analytically ! ! D31 D(5,3,4,14) 177.4528 calculate D2E/DX2 analytically ! ! D32 D(5,3,4,15) -62.6876 calculate D2E/DX2 analytically ! ! D33 D(5,3,4,16) 57.033 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,14) 59.9267 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,15) 179.7863 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,16) -60.4931 calculate D2E/DX2 analytically ! ! D37 D(2,3,5,18) -179.4081 calculate D2E/DX2 analytically ! ! D38 D(2,3,5,19) -60.0382 calculate D2E/DX2 analytically ! ! D39 D(2,3,5,20) 60.3715 calculate D2E/DX2 analytically ! ! D40 D(4,3,5,18) -55.3302 calculate D2E/DX2 analytically ! ! D41 D(4,3,5,19) 64.0397 calculate D2E/DX2 analytically ! ! D42 D(4,3,5,20) -175.5506 calculate D2E/DX2 analytically ! ! D43 D(17,3,5,18) 62.1315 calculate D2E/DX2 analytically ! ! D44 D(17,3,5,19) -178.4987 calculate D2E/DX2 analytically ! ! D45 D(17,3,5,20) -58.0889 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 -0.008896 0.028149 0.025834 2 6 0 0.008141 -0.076281 1.557236 3 6 0 1.404656 -0.026496 2.208552 4 6 0 1.283195 0.058636 3.737576 5 6 0 2.286223 -1.218711 1.805452 6 6 0 -1.428187 0.071091 -0.551133 7 1 0 -1.414266 0.145726 -1.644587 8 1 0 -1.990994 -0.832686 -0.286430 9 1 0 -1.987640 0.932238 -0.165109 10 1 0 0.537222 0.932113 -0.280606 11 1 0 0.531928 -0.819166 -0.415108 12 1 0 -0.496228 -1.006174 1.863716 13 1 0 -0.597834 0.744568 1.968912 14 1 0 0.693758 0.931031 4.044385 15 1 0 0.789453 -0.835000 4.141755 16 1 0 2.268816 0.135272 4.212121 17 1 0 1.901013 0.892929 1.859972 18 1 0 3.267727 -1.162041 2.291184 19 1 0 1.821339 -2.166786 2.107664 20 1 0 2.455809 -1.260177 0.724230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535053 0.000000 3 C 2.601032 1.541734 0.000000 4 C 3.930325 2.529396 1.536202 0.000000 5 C 3.160581 2.560550 1.536563 2.524041 0.000000 6 C 1.532685 2.555382 3.956056 5.073930 4.584095 7 H 2.186138 3.510584 4.777307 6.020927 5.240046 8 H 2.183406 2.822728 4.290141 5.263781 4.776984 9 H 2.183865 2.822539 4.249836 5.166478 5.174515 10 H 1.099682 2.162047 2.804867 4.179141 3.469393 11 H 1.097663 2.171721 2.876381 4.310420 2.857985 12 H 2.164515 1.101371 2.166112 2.794909 2.791165 13 H 2.153058 1.100217 2.159151 2.671506 3.492703 14 H 4.178237 2.769595 2.189181 1.096649 3.488574 15 H 4.280560 2.804611 2.183903 1.098057 2.801047 16 H 4.767016 3.493396 2.187974 1.096593 2.761454 17 H 2.785616 2.148018 1.101463 2.145493 2.147181 18 H 4.157478 3.513183 2.183421 2.742348 1.096585 19 H 3.535749 2.821502 2.182807 2.810466 1.098314 20 H 2.867457 2.843692 2.197749 3.492069 1.095226 6 7 8 9 10 6 C 0.000000 7 H 1.096087 0.000000 8 H 1.097102 1.770451 0.000000 9 H 1.097076 1.770936 1.769092 0.000000 10 H 2.162724 2.507420 3.083249 2.527502 0.000000 11 H 2.157107 2.496059 2.526238 3.078659 1.756444 12 H 2.803666 3.804978 2.624415 3.177716 3.069705 13 H 2.737460 3.752673 3.084671 2.553591 2.526630 14 H 5.134289 6.117587 5.392082 4.990966 4.327823 15 H 5.268978 6.268968 5.228740 5.420743 4.769024 16 H 6.029970 6.918542 6.270557 6.157330 4.880365 17 H 4.191946 4.881733 4.767862 4.384532 2.538412 18 H 5.625921 6.254727 5.865725 6.167517 4.295957 19 H 4.757806 5.467746 4.695253 5.410894 4.117762 20 H 4.299331 4.750299 4.580201 5.034068 3.081689 11 12 13 14 15 11 H 0.000000 12 H 2.507014 0.000000 13 H 3.066787 1.756840 0.000000 14 H 4.793376 3.150261 2.451645 0.000000 15 H 4.564162 2.621400 3.023384 1.771300 0.000000 16 H 5.033784 3.803074 3.690651 1.772618 1.770564 17 H 3.159375 3.058328 2.505617 2.496112 3.070479 18 H 3.863441 3.791357 4.322220 3.752329 3.110211 19 H 3.137362 2.603393 3.787828 3.823453 2.641206 20 H 2.279013 3.174503 3.859141 4.350820 3.825832 16 17 18 19 20 16 H 0.000000 17 H 2.498385 0.000000 18 H 2.524053 2.505345 0.000000 19 H 3.150944 3.070759 1.770658 0.000000 20 H 3.761333 2.496713 1.767537 1.771547 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 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 1.498600 0.361166 -0.301586 2 6 0 0.305186 -0.482870 0.167195 3 6 0 -1.075136 -0.013271 -0.333934 4 6 0 -2.158834 -1.038306 0.033246 5 6 0 -1.452018 1.379356 0.194816 6 6 0 2.846249 -0.213351 0.148853 7 1 0 3.681807 0.405719 -0.197561 8 1 0 2.906401 -0.271577 1.242756 9 1 0 2.996780 -1.226713 -0.243593 10 1 0 1.481003 0.433501 -1.398745 11 1 0 1.403373 1.388377 0.073424 12 1 0 0.293506 -0.515902 1.268008 13 1 0 0.461417 -1.520541 -0.163423 14 1 0 -1.927468 -2.029287 -0.375489 15 1 0 -2.248205 -1.140701 1.122858 16 1 0 -3.140042 -0.736500 -0.352318 17 1 0 -1.027256 0.044900 -1.432817 18 1 0 -2.441266 1.681956 -0.168942 19 1 0 -1.487428 1.382866 1.292554 20 1 0 -0.736909 2.147557 -0.118243 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5878606 1.6911735 1.4550495 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted cartesian basis functions of A symmetry. There are 118 symmetry adapted basis functions of A symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 252.5606167353 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 118 RedAO= T EigKep= 3.66D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Initial guess from the checkpoint file: "/scratch/webmo-13362/514811/Gau-7377.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) = -237.084739902 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=35954524. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 3.69D-15 1.59D-09 XBig12= 3.81D+01 2.76D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.69D-15 1.59D-09 XBig12= 1.10D+00 2.20D-01. 60 vectors produced by pass 2 Test12= 3.69D-15 1.59D-09 XBig12= 3.88D-03 1.04D-02. 60 vectors produced by pass 3 Test12= 3.69D-15 1.59D-09 XBig12= 4.43D-06 4.75D-04. 60 vectors produced by pass 4 Test12= 3.69D-15 1.59D-09 XBig12= 2.22D-09 5.40D-06. 16 vectors produced by pass 5 Test12= 3.69D-15 1.59D-09 XBig12= 8.88D-13 1.23D-07. 3 vectors produced by pass 6 Test12= 3.69D-15 1.59D-09 XBig12= 4.15D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 319 with 63 vectors. Isotropic polarizability for W= 0.000000 65.12 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18306 -10.17579 -10.17248 -10.17016 -10.16812 Alpha occ. eigenvalues -- -10.16807 -0.80549 -0.75519 -0.67622 -0.66928 Alpha occ. eigenvalues -- -0.58798 -0.55159 -0.46603 -0.43949 -0.43382 Alpha occ. eigenvalues -- -0.41206 -0.39201 -0.37763 -0.37394 -0.35935 Alpha occ. eigenvalues -- -0.34337 -0.32923 -0.31442 -0.31140 -0.30443 Alpha virt. eigenvalues -- 0.08741 0.11080 0.12371 0.13038 0.14995 Alpha virt. eigenvalues -- 0.15863 0.16481 0.16976 0.17947 0.18666 Alpha virt. eigenvalues -- 0.19452 0.19896 0.21710 0.22065 0.23744 Alpha virt. eigenvalues -- 0.25194 0.26767 0.27448 0.28677 0.49576 Alpha virt. eigenvalues -- 0.51288 0.52153 0.52458 0.53656 0.56101 Alpha virt. eigenvalues -- 0.58370 0.63044 0.65725 0.67818 0.69161 Alpha virt. eigenvalues -- 0.71857 0.72962 0.74502 0.80757 0.81554 Alpha virt. eigenvalues -- 0.85669 0.86930 0.88636 0.89956 0.90311 Alpha virt. eigenvalues -- 0.90745 0.91670 0.92244 0.94296 0.95319 Alpha virt. eigenvalues -- 0.96873 0.97032 0.97265 0.99826 1.01111 Alpha virt. eigenvalues -- 1.03468 1.10291 1.27676 1.40877 1.43316 Alpha virt. eigenvalues -- 1.44492 1.46317 1.54727 1.61225 1.69299 Alpha virt. eigenvalues -- 1.73431 1.79055 1.83994 1.84509 1.90994 Alpha virt. eigenvalues -- 1.93432 1.96611 1.98402 2.00309 2.02074 Alpha virt. eigenvalues -- 2.04072 2.10152 2.13961 2.21127 2.24169 Alpha virt. eigenvalues -- 2.24915 2.26280 2.33374 2.35717 2.37870 Alpha virt. eigenvalues -- 2.44820 2.51816 2.53301 2.59267 2.68780 Alpha virt. eigenvalues -- 2.76850 2.80167 4.12367 4.21511 4.29138 Alpha virt. eigenvalues -- 4.33814 4.46879 4.59380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.959537 0.386823 -0.032834 0.004018 -0.004319 0.370579 2 C 0.386823 5.008732 0.390291 -0.046624 -0.048079 -0.041772 3 C -0.032834 0.390291 4.835250 0.378415 0.381058 0.003568 4 C 0.004018 -0.046624 0.378415 5.110799 -0.054436 -0.000134 5 C -0.004319 -0.048079 0.381058 -0.054436 5.111821 0.000148 6 C 0.370579 -0.041772 0.003568 -0.000134 0.000148 5.067187 7 H -0.027666 0.004067 -0.000125 0.000002 0.000004 0.371481 8 H -0.034885 -0.004280 0.000058 0.000001 -0.000012 0.377400 9 H -0.034729 -0.004672 -0.000018 -0.000005 0.000001 0.377165 10 H 0.376324 -0.041872 -0.003613 0.000073 -0.000695 -0.038733 11 H 0.376774 -0.037764 -0.004634 0.000013 0.002420 -0.038321 12 H -0.040472 0.364732 -0.037615 -0.003959 -0.008231 -0.002826 13 H -0.042150 0.369094 -0.037478 -0.004833 0.005678 -0.003862 14 H 0.000005 -0.004267 -0.029741 0.369586 0.005296 -0.000003 15 H 0.000017 -0.006028 -0.033979 0.371720 -0.005521 0.000000 16 H -0.000140 0.004711 -0.028423 0.367916 -0.003692 0.000002 17 H -0.005557 -0.048847 0.378602 -0.046096 -0.048684 0.000029 18 H 0.000107 0.004904 -0.029934 -0.004493 0.369989 -0.000000 19 H -0.000362 -0.005902 -0.034898 -0.005201 0.371277 -0.000026 20 H 0.001974 -0.004643 -0.028893 0.005127 0.370420 -0.000095 7 8 9 10 11 12 1 C -0.027666 -0.034885 -0.034729 0.376324 0.376774 -0.040472 2 C 0.004067 -0.004280 -0.004672 -0.041872 -0.037764 0.364732 3 C -0.000125 0.000058 -0.000018 -0.003613 -0.004634 -0.037615 4 C 0.000002 0.000001 -0.000005 0.000073 0.000013 -0.003959 5 C 0.000004 -0.000012 0.000001 -0.000695 0.002420 -0.008231 6 C 0.371481 0.377400 0.377165 -0.038733 -0.038321 -0.002826 7 H 0.579524 -0.031433 -0.031360 -0.002688 -0.002527 -0.000050 8 H -0.031433 0.579812 -0.032918 0.005277 -0.004530 0.004674 9 H -0.031360 -0.032918 0.580013 -0.004554 0.005195 -0.000377 10 H -0.002688 0.005277 -0.004554 0.614103 -0.040390 0.006068 11 H -0.002527 -0.004530 0.005195 -0.040390 0.605783 -0.005725 12 H -0.000050 0.004674 -0.000377 0.006068 -0.005725 0.624736 13 H 0.000010 -0.000400 0.005453 -0.004886 0.005892 -0.039714 14 H 0.000000 0.000000 -0.000000 -0.000004 0.000001 -0.000270 15 H 0.000000 -0.000001 0.000000 0.000009 0.000002 0.004853 16 H -0.000000 0.000000 0.000000 0.000000 0.000003 -0.000087 17 H 0.000000 0.000009 0.000002 0.006225 -0.000271 0.006607 18 H -0.000000 -0.000000 0.000000 -0.000031 -0.000090 -0.000037 19 H 0.000000 0.000001 0.000000 0.000079 0.000307 0.005728 20 H 0.000005 0.000008 0.000001 0.000459 0.003134 -0.000021 13 14 15 16 17 18 1 C -0.042150 0.000005 0.000017 -0.000140 -0.005557 0.000107 2 C 0.369094 -0.004267 -0.006028 0.004711 -0.048847 0.004904 3 C -0.037478 -0.029741 -0.033979 -0.028423 0.378602 -0.029934 4 C -0.004833 0.369586 0.371720 0.367916 -0.046096 -0.004493 5 C 0.005678 0.005296 -0.005521 -0.003692 -0.048684 0.369989 6 C -0.003862 -0.000003 0.000000 0.000002 0.000029 -0.000000 7 H 0.000010 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H -0.000400 0.000000 -0.000001 0.000000 0.000009 -0.000000 9 H 0.005453 -0.000000 0.000000 0.000000 0.000002 0.000000 10 H -0.004886 -0.000004 0.000009 0.000000 0.006225 -0.000031 11 H 0.005892 0.000001 0.000002 0.000003 -0.000271 -0.000090 12 H -0.039714 -0.000270 0.004853 -0.000087 0.006607 -0.000037 13 H 0.622463 0.005335 -0.000290 0.000028 -0.003563 -0.000170 14 H 0.005335 0.581100 -0.031665 -0.030316 -0.003362 -0.000017 15 H -0.000290 -0.031665 0.584706 -0.032056 0.005882 -0.000224 16 H 0.000028 -0.030316 -0.032056 0.583148 -0.003399 0.004380 17 H -0.003563 -0.003362 0.005882 -0.003399 0.644458 -0.003205 18 H -0.000170 -0.000017 -0.000224 0.004380 -0.003205 0.582320 19 H -0.000009 -0.000048 0.004874 -0.000224 0.005950 -0.031868 20 H -0.000043 -0.000185 -0.000039 -0.000044 -0.003393 -0.030421 19 20 1 C -0.000362 0.001974 2 C -0.005902 -0.004643 3 C -0.034898 -0.028893 4 C -0.005201 0.005127 5 C 0.371277 0.370420 6 C -0.000026 -0.000095 7 H 0.000000 0.000005 8 H 0.000001 0.000008 9 H 0.000000 0.000001 10 H 0.000079 0.000459 11 H 0.000307 0.003134 12 H 0.005728 -0.000021 13 H -0.000009 -0.000043 14 H -0.000048 -0.000185 15 H 0.004874 -0.000039 16 H -0.000224 -0.000044 17 H 0.005950 -0.003393 18 H -0.031868 -0.030421 19 H 0.585226 -0.031813 20 H -0.031813 0.574226 Mulliken charges: 1 1 C -0.253043 2 C -0.238605 3 C -0.065057 4 C -0.441891 5 C -0.444444 6 C -0.441785 7 H 0.140755 8 H 0.141218 9 H 0.140802 10 H 0.128849 11 H 0.134727 12 H 0.121986 13 H 0.123446 14 H 0.138557 15 H 0.137740 16 H 0.138194 17 H 0.118613 18 H 0.138791 19 H 0.136907 20 H 0.144238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010532 2 C 0.006827 3 C 0.053557 4 C -0.027399 5 C -0.024508 6 C -0.019009 APT charges: 1 1 C 0.124114 2 C 0.096787 3 C 0.148273 4 C 0.072691 5 C 0.059285 6 C 0.096685 7 H -0.044689 8 H -0.030853 9 H -0.032439 10 H -0.058306 11 H -0.050195 12 H -0.053475 13 H -0.059142 14 H -0.032712 15 H -0.027459 16 H -0.041376 17 H -0.081179 18 H -0.034583 19 H -0.026606 20 H -0.024821 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015613 2 C -0.015830 3 C 0.067094 4 C -0.028856 5 C -0.026726 6 C -0.011296 Electronic spatial extent (au): = 908.5896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0159 Y= 0.0333 Z= -0.0782 Tot= 0.0865 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1058 YY= -41.7336 ZZ= -41.1455 XY= 0.0424 XZ= 0.0429 YZ= 0.1558 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4442 YY= -0.0720 ZZ= 0.5161 XY= 0.0424 XZ= 0.0429 YZ= 0.1558 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6513 YYY= -0.7607 ZZZ= 0.8675 XYY= 1.5386 XXY= 1.9150 XXZ= -1.5374 XZZ= 0.0306 YZZ= -0.1065 YYZ= -1.1230 XYZ= 0.3639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -914.3564 YYYY= -249.7674 ZZZZ= -96.9282 XXXY= -0.0613 XXXZ= 1.0124 YYYX= 0.8600 YYYZ= 1.4674 ZZZX= -0.3750 ZZZY= -0.2634 XXYY= -195.5557 XXZZ= -168.0225 YYZZ= -59.5335 XXYZ= -0.6108 YYXZ= 0.2293 ZZXY= 0.1354 N-N= 2.525606167353D+02 E-N=-1.052040499107D+03 KE= 2.346281405277D+02 Exact polarizability: 74.301 0.107 62.665 0.018 0.020 58.392 Approx polarizability: 85.691 -0.186 84.672 -0.034 0.306 85.964 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 --- -6.8459 -2.3239 -0.0009 -0.0008 -0.0005 7.1821 Low frequencies --- 75.0668 110.9013 180.5630 Diagonal vibrational polarizability: 0.8085643 0.8102248 0.9502926 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 -- 75.0648 110.8972 180.5629 Red. masses -- 1.6660 2.1815 2.4482 Frc consts -- 0.0055 0.0158 0.0470 IR Inten -- 0.0050 0.0136 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.16 0.02 0.00 0.03 -0.08 -0.06 0.05 2 6 -0.00 -0.02 -0.00 0.00 0.11 0.19 -0.01 -0.12 0.12 3 6 0.00 -0.03 -0.01 0.03 0.03 0.04 0.03 -0.06 0.04 4 6 -0.00 -0.00 0.06 0.04 -0.04 -0.10 -0.13 0.07 -0.09 5 6 0.01 0.01 -0.11 -0.12 0.01 -0.01 0.13 -0.02 -0.00 6 6 0.00 -0.05 -0.08 0.03 -0.10 -0.13 0.05 0.16 -0.09 7 1 -0.01 0.06 0.09 0.04 -0.18 -0.26 -0.09 0.27 -0.24 8 1 0.05 -0.41 -0.10 0.17 -0.07 -0.13 0.22 0.24 -0.09 9 1 -0.02 0.08 -0.42 -0.12 -0.12 -0.11 0.16 0.16 -0.05 10 1 -0.08 0.40 0.18 -0.11 -0.05 0.03 -0.18 -0.07 0.05 11 1 0.02 -0.01 0.45 0.14 0.03 -0.01 -0.16 -0.06 0.03 12 1 -0.05 -0.15 -0.01 -0.02 0.32 0.20 -0.02 -0.08 0.12 13 1 0.06 0.03 -0.11 0.00 0.05 0.39 0.00 -0.13 0.14 14 1 0.01 -0.04 0.15 0.14 -0.01 -0.11 -0.16 0.01 0.02 15 1 -0.02 0.10 0.06 -0.07 -0.08 -0.11 -0.37 0.15 -0.10 16 1 0.01 -0.04 0.01 0.07 -0.08 -0.19 -0.02 0.15 -0.32 17 1 -0.00 -0.10 -0.02 0.16 0.03 0.05 0.14 -0.07 0.04 18 1 -0.01 -0.03 -0.08 -0.04 0.01 -0.23 0.17 0.06 -0.04 19 1 0.07 0.10 -0.10 -0.38 -0.02 -0.02 0.09 -0.00 -0.00 20 1 -0.01 -0.01 -0.21 -0.05 0.02 0.18 0.20 -0.09 0.02 4 5 6 A A A Frequencies -- 227.9657 248.1755 258.0244 Red. masses -- 1.0473 1.0963 1.1238 Frc consts -- 0.0321 0.0398 0.0441 IR Inten -- 0.0125 0.0028 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 -0.03 -0.06 -0.02 -0.03 -0.02 2 6 0.00 0.02 0.00 0.01 0.01 -0.00 -0.01 0.02 0.07 3 6 0.00 0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 4 6 0.01 -0.01 -0.03 -0.01 0.02 0.01 0.00 -0.02 -0.04 5 6 -0.00 -0.00 0.03 -0.03 -0.01 0.03 0.02 0.02 -0.01 6 6 -0.01 -0.03 -0.00 0.01 0.00 0.01 -0.01 0.01 -0.00 7 1 0.02 -0.13 -0.13 -0.01 0.24 0.40 -0.03 0.19 0.25 8 1 0.05 0.11 0.00 -0.22 -0.35 0.01 -0.13 -0.25 -0.01 9 1 -0.11 -0.09 0.12 0.23 0.15 -0.29 0.16 0.12 -0.23 10 1 0.00 0.01 0.00 0.04 -0.10 -0.07 -0.03 -0.12 -0.03 11 1 0.02 0.02 0.00 0.01 -0.01 -0.13 -0.01 -0.00 -0.10 12 1 -0.00 0.02 0.00 0.04 0.07 -0.00 -0.02 0.16 0.07 13 1 0.01 0.02 -0.00 -0.02 -0.01 0.04 -0.02 -0.02 0.20 14 1 0.21 -0.08 0.25 0.14 -0.07 0.30 -0.10 0.06 -0.30 15 1 -0.26 0.23 -0.03 -0.24 0.27 0.02 0.17 -0.27 -0.05 16 1 0.08 -0.19 -0.35 0.06 -0.13 -0.28 -0.04 0.12 0.18 17 1 0.00 0.02 0.00 0.00 0.01 0.01 0.03 -0.00 0.01 18 1 -0.18 -0.16 0.38 0.02 0.03 -0.07 -0.12 -0.11 0.26 19 1 0.41 0.08 0.04 -0.16 -0.07 0.02 0.36 0.13 0.00 20 1 -0.22 0.07 -0.30 0.02 -0.00 0.15 -0.14 0.05 -0.31 7 8 9 A A A Frequencies -- 320.4560 377.1769 442.5485 Red. masses -- 2.4468 2.2870 2.3131 Frc consts -- 0.1480 0.1917 0.2669 IR Inten -- 0.0096 0.1262 0.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.04 -0.07 -0.13 0.05 0.09 0.06 -0.05 2 6 -0.02 0.05 0.04 -0.08 -0.10 -0.01 0.05 0.04 -0.03 3 6 0.02 -0.03 -0.01 -0.02 0.11 0.05 -0.10 -0.03 0.18 4 6 0.08 -0.09 -0.02 0.15 -0.07 -0.01 -0.15 -0.14 -0.03 5 6 0.21 0.00 0.01 -0.02 0.17 -0.02 0.02 0.10 -0.02 6 6 -0.20 -0.02 0.00 0.01 0.03 -0.02 0.06 -0.01 0.02 7 1 -0.09 -0.12 0.08 -0.11 0.17 -0.08 0.12 -0.06 0.07 8 1 -0.30 -0.05 0.01 0.10 0.06 -0.02 -0.00 -0.01 0.02 9 1 -0.31 -0.03 0.00 0.16 0.05 -0.02 0.03 -0.02 0.03 10 1 -0.14 0.06 -0.05 -0.10 -0.12 0.05 0.13 0.07 -0.05 11 1 -0.08 0.09 -0.05 -0.13 -0.14 0.04 0.13 0.06 -0.03 12 1 -0.02 0.17 0.04 -0.07 -0.28 -0.01 0.22 -0.11 -0.04 13 1 0.07 0.03 0.14 -0.22 -0.06 -0.19 0.04 0.08 -0.18 14 1 0.22 -0.08 0.03 0.46 -0.00 -0.00 -0.03 -0.05 -0.18 15 1 0.03 -0.06 -0.02 0.14 -0.12 -0.01 -0.37 -0.36 -0.07 16 1 0.06 -0.22 -0.09 0.08 -0.36 -0.05 -0.08 -0.12 -0.19 17 1 0.03 -0.04 -0.01 -0.01 0.14 0.05 -0.15 -0.04 0.17 18 1 0.32 0.27 -0.06 0.01 0.16 -0.11 0.10 0.20 -0.15 19 1 0.12 -0.05 0.01 -0.07 0.28 -0.02 -0.01 0.38 -0.02 20 1 0.43 -0.15 0.13 0.02 0.12 -0.06 0.17 -0.11 -0.19 10 11 12 A A A Frequencies -- 447.6496 751.1636 820.6407 Red. masses -- 2.1971 1.1166 2.3654 Frc consts -- 0.2594 0.3712 0.9386 IR Inten -- 0.0246 2.5683 0.4785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 0.00 -0.04 -0.06 0.03 0.05 0.00 2 6 0.12 -0.10 0.02 0.02 -0.04 -0.03 0.13 -0.14 0.06 3 6 0.15 -0.01 0.15 0.01 -0.00 0.00 0.02 -0.01 -0.14 4 6 0.05 0.08 -0.02 -0.00 -0.00 0.00 -0.10 -0.09 -0.01 5 6 -0.07 0.01 -0.03 -0.01 0.03 0.01 -0.04 0.19 0.03 6 6 -0.14 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.00 7 1 -0.03 -0.11 0.08 0.00 0.04 0.08 0.17 -0.18 0.03 8 1 -0.27 -0.02 0.00 -0.21 0.18 0.01 -0.03 -0.12 -0.01 9 1 -0.22 -0.03 0.03 0.16 -0.06 0.19 -0.29 0.02 -0.09 10 1 -0.10 0.02 -0.06 -0.03 0.52 -0.02 0.01 -0.12 -0.01 11 1 -0.13 0.02 -0.04 -0.02 -0.23 0.47 -0.18 0.07 -0.12 12 1 0.30 -0.32 0.01 0.07 0.36 -0.02 0.05 0.00 0.06 13 1 0.10 -0.03 -0.23 -0.06 -0.17 0.34 0.25 -0.17 0.19 14 1 -0.05 0.10 -0.11 0.01 0.00 -0.01 -0.14 -0.18 0.17 15 1 -0.08 -0.03 -0.04 -0.02 -0.02 -0.00 0.15 0.10 0.03 16 1 0.12 0.25 -0.08 0.00 -0.01 -0.02 -0.22 -0.22 0.18 17 1 0.21 -0.00 0.15 -0.04 0.02 0.00 0.13 0.00 -0.13 18 1 -0.10 -0.29 -0.17 -0.01 -0.01 -0.01 -0.08 0.21 0.16 19 1 -0.18 0.20 -0.03 -0.04 0.06 0.01 -0.02 -0.03 0.04 20 1 -0.23 0.12 -0.12 -0.03 0.05 0.00 -0.11 0.32 0.19 13 14 15 A A A Frequencies -- 872.4448 906.9377 939.4515 Red. masses -- 1.2572 1.8981 1.1776 Frc consts -- 0.5638 0.9198 0.6123 IR Inten -- 1.0131 0.5872 1.5612 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.10 -0.06 0.00 -0.01 0.01 2 6 -0.01 0.01 0.11 -0.08 -0.13 0.04 0.01 0.01 -0.00 3 6 -0.03 0.02 -0.03 -0.09 0.01 0.03 -0.02 -0.04 -0.00 4 6 -0.02 0.00 -0.02 0.04 0.09 -0.02 0.03 -0.02 -0.07 5 6 -0.02 -0.01 -0.03 -0.00 -0.07 0.00 -0.04 -0.02 0.07 6 6 0.03 -0.02 -0.04 0.12 0.04 0.01 -0.02 -0.01 -0.00 7 1 0.12 0.00 0.21 0.48 -0.35 0.17 -0.07 0.05 -0.02 8 1 -0.36 0.19 -0.01 -0.06 -0.17 0.01 0.01 0.03 -0.00 9 1 0.23 -0.09 0.23 -0.30 -0.02 -0.02 0.05 0.00 0.00 10 1 -0.32 0.12 -0.03 -0.03 0.06 -0.06 0.01 -0.01 0.01 11 1 0.24 -0.01 0.09 -0.25 0.09 -0.08 0.07 -0.00 0.00 12 1 0.06 -0.39 0.10 -0.11 0.04 0.04 0.00 0.01 -0.00 13 1 -0.04 0.14 -0.29 -0.12 -0.18 0.18 0.07 0.01 0.01 14 1 0.01 -0.02 0.06 0.26 0.15 -0.04 -0.26 -0.21 0.23 15 1 0.13 0.08 0.00 0.15 0.04 -0.02 0.26 0.37 -0.01 16 1 -0.09 -0.10 0.10 -0.03 -0.11 0.02 -0.02 0.10 0.15 17 1 0.20 -0.06 -0.02 -0.10 0.10 0.04 0.09 0.34 0.02 18 1 -0.02 0.14 0.12 0.04 -0.03 -0.09 0.07 0.11 -0.14 19 1 0.10 -0.17 -0.02 -0.01 0.11 0.00 -0.02 0.45 0.06 20 1 0.06 -0.05 0.04 0.06 -0.19 -0.14 0.13 -0.32 -0.27 16 17 18 A A A Frequencies -- 971.0362 977.5198 1035.6394 Red. masses -- 1.7433 1.5719 1.3054 Frc consts -- 0.9685 0.8850 0.8249 IR Inten -- 1.8708 0.9099 0.2311 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.02 -0.04 0.02 -0.01 -0.06 -0.01 -0.07 2 6 0.12 -0.03 0.02 -0.07 0.00 -0.02 -0.04 0.04 0.00 3 6 -0.12 -0.03 0.01 0.03 -0.10 -0.01 0.04 0.03 0.05 4 6 0.06 0.09 -0.01 0.12 -0.04 0.02 -0.02 -0.04 -0.03 5 6 -0.11 -0.01 -0.04 -0.06 0.09 0.02 -0.01 -0.01 -0.04 6 6 -0.08 0.02 0.01 0.07 -0.01 0.00 0.04 -0.00 0.07 7 1 -0.17 0.07 -0.11 0.18 -0.10 0.09 0.01 -0.06 -0.11 8 1 0.08 -0.02 -0.01 -0.05 -0.02 0.01 0.29 -0.16 0.04 9 1 -0.08 0.05 -0.09 0.00 -0.04 0.05 -0.10 0.05 -0.12 10 1 0.17 -0.01 0.02 -0.14 0.00 -0.01 0.19 0.20 -0.06 11 1 -0.00 -0.06 0.05 -0.07 0.03 -0.03 -0.28 -0.09 0.10 12 1 0.30 0.01 0.03 -0.19 -0.02 -0.02 0.38 0.02 0.01 13 1 0.10 -0.05 0.05 -0.06 0.00 -0.02 -0.37 0.02 -0.09 14 1 0.18 0.16 -0.11 -0.34 -0.12 -0.04 -0.13 -0.13 0.12 15 1 0.02 -0.02 -0.03 -0.24 0.02 -0.01 0.11 0.13 0.00 16 1 0.07 0.03 -0.07 0.37 0.50 -0.19 -0.06 -0.01 0.11 17 1 -0.11 -0.21 -0.00 -0.08 -0.26 -0.02 0.41 -0.05 0.06 18 1 -0.04 0.54 0.25 -0.04 0.31 0.15 -0.02 0.12 0.11 19 1 0.23 -0.18 -0.03 0.07 -0.00 0.02 0.11 -0.20 -0.04 20 1 0.24 -0.32 -0.01 0.06 0.01 0.08 0.05 -0.02 0.07 19 20 21 A A A Frequencies -- 1056.5297 1089.4549 1177.7666 Red. masses -- 2.2531 2.0037 2.1304 Frc consts -- 1.4818 1.4012 1.7411 IR Inten -- 0.2556 0.5242 2.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.07 0.03 -0.09 -0.11 0.07 -0.01 0.13 -0.06 2 6 -0.08 -0.02 0.03 0.15 0.09 -0.03 0.00 -0.13 0.04 3 6 0.04 0.07 0.01 0.02 0.13 -0.03 0.07 0.17 -0.05 4 6 0.01 -0.06 0.02 -0.03 -0.05 0.04 -0.01 -0.06 0.09 5 6 -0.00 -0.03 -0.02 -0.02 -0.07 -0.02 -0.05 -0.06 -0.04 6 6 -0.11 0.14 -0.08 0.06 0.04 -0.02 -0.02 -0.08 0.03 7 1 0.11 -0.11 0.03 0.30 -0.20 0.15 -0.24 0.16 -0.08 8 1 -0.32 0.01 -0.07 -0.20 -0.08 -0.01 0.21 0.08 0.03 9 1 -0.44 0.09 -0.09 -0.21 -0.03 0.06 0.30 -0.02 -0.01 10 1 0.32 0.01 0.04 -0.41 -0.14 0.07 0.06 0.05 -0.06 11 1 0.17 -0.09 0.08 -0.39 -0.14 0.07 0.12 0.17 -0.11 12 1 -0.20 -0.09 0.03 0.07 0.08 -0.03 -0.19 -0.01 0.04 13 1 -0.47 -0.07 -0.01 -0.01 0.07 -0.05 -0.03 -0.16 0.12 14 1 -0.19 -0.11 0.03 -0.12 -0.05 -0.03 -0.15 -0.03 -0.07 15 1 -0.13 -0.01 0.02 -0.20 -0.10 0.03 -0.32 -0.19 0.05 16 1 0.09 0.14 -0.03 0.04 0.06 -0.05 0.10 0.08 -0.09 17 1 0.08 0.07 0.01 -0.17 0.29 -0.04 0.03 0.42 -0.03 18 1 0.00 0.01 0.01 0.04 0.09 -0.03 0.01 0.19 0.02 19 1 0.05 -0.06 -0.02 0.08 -0.02 -0.02 0.15 -0.07 -0.03 20 1 0.04 -0.06 -0.01 0.10 -0.21 -0.10 0.13 -0.24 -0.07 22 23 24 A A A Frequencies -- 1204.9164 1217.4320 1286.2249 Red. masses -- 1.7462 1.9764 1.3594 Frc consts -- 1.4937 1.7259 1.3251 IR Inten -- 3.3155 0.2907 2.4292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 0.05 0.12 -0.02 0.05 0.08 2 6 -0.04 0.03 -0.07 -0.01 -0.04 -0.13 -0.01 -0.01 0.01 3 6 0.17 -0.07 -0.02 0.01 0.02 0.17 -0.05 0.01 -0.08 4 6 -0.08 0.06 0.05 -0.01 -0.02 -0.07 0.02 -0.00 0.03 5 6 -0.10 -0.00 0.05 -0.01 0.01 -0.10 0.02 -0.01 0.05 6 6 0.01 0.01 -0.02 0.01 -0.03 -0.08 0.01 -0.05 -0.08 7 1 0.05 -0.02 0.04 0.04 0.05 0.15 0.01 0.08 0.15 8 1 -0.09 0.02 -0.01 -0.25 0.16 -0.05 -0.19 0.17 -0.05 9 1 -0.01 -0.02 0.04 0.15 -0.10 0.16 0.18 -0.11 0.17 10 1 -0.00 -0.05 0.02 -0.01 -0.28 0.09 0.40 -0.14 0.06 11 1 -0.02 0.01 -0.03 0.02 0.16 -0.20 -0.30 0.10 -0.13 12 1 -0.23 0.09 -0.08 -0.07 0.29 -0.11 0.52 0.06 0.02 13 1 -0.04 0.01 -0.00 0.04 -0.13 0.20 -0.29 -0.04 -0.01 14 1 0.29 0.18 -0.07 -0.05 -0.11 0.15 -0.03 0.03 -0.07 15 1 0.00 -0.26 0.02 0.18 0.19 -0.02 -0.08 -0.04 0.01 16 1 -0.16 -0.29 -0.02 -0.08 -0.00 0.14 0.07 0.04 -0.07 17 1 0.48 -0.18 -0.02 0.10 0.10 0.18 0.15 -0.15 -0.08 18 1 0.02 0.32 0.01 -0.08 0.10 0.18 0.06 -0.06 -0.10 19 1 0.12 0.25 0.06 0.13 -0.36 -0.08 -0.08 0.14 0.04 20 1 0.13 -0.27 -0.10 0.06 0.04 0.17 -0.07 0.01 -0.10 25 26 27 A A A Frequencies -- 1317.0397 1344.9775 1375.6733 Red. masses -- 1.2538 1.1119 1.3911 Frc consts -- 1.2813 1.1851 1.5511 IR Inten -- 3.3031 0.4058 0.9818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.01 -0.00 0.02 0.03 0.10 0.02 0.00 2 6 -0.08 -0.02 -0.02 -0.00 -0.04 -0.05 0.02 0.02 -0.03 3 6 -0.04 0.00 -0.02 -0.00 0.03 -0.02 -0.10 -0.09 -0.01 4 6 0.01 -0.01 0.05 0.00 -0.00 -0.00 0.01 0.01 0.05 5 6 0.00 0.01 -0.01 -0.00 -0.00 0.03 0.03 0.01 -0.02 6 6 0.02 0.05 -0.01 -0.00 0.02 0.04 -0.01 -0.03 0.02 7 1 0.15 -0.10 0.04 0.00 -0.02 -0.03 -0.12 0.08 -0.06 8 1 -0.04 -0.09 -0.01 0.10 -0.07 0.03 0.01 0.07 0.02 9 1 -0.11 0.01 0.03 -0.09 0.05 -0.06 -0.01 0.02 -0.09 10 1 0.23 0.03 0.01 -0.52 -0.10 0.03 -0.46 -0.06 0.00 11 1 0.39 -0.01 0.03 0.53 0.10 -0.05 -0.28 -0.01 -0.01 12 1 0.30 0.06 -0.01 0.39 0.17 -0.04 -0.03 0.02 -0.03 13 1 0.57 0.06 0.03 -0.31 -0.12 0.07 -0.15 -0.03 0.03 14 1 -0.00 0.04 -0.08 -0.04 -0.02 -0.01 0.08 0.10 -0.12 15 1 -0.11 -0.06 0.03 -0.01 0.01 -0.00 -0.03 -0.03 0.04 16 1 0.09 0.08 -0.08 0.00 -0.01 -0.00 0.11 0.08 -0.12 17 1 0.39 0.30 0.02 0.03 -0.25 -0.04 0.53 0.46 0.04 18 1 -0.03 -0.05 0.01 0.01 -0.06 -0.06 -0.01 0.02 0.09 19 1 0.00 -0.08 -0.01 -0.02 0.05 0.02 -0.10 -0.01 -0.02 20 1 0.02 -0.01 -0.00 0.01 -0.04 -0.06 -0.08 0.14 0.04 28 29 30 A A A Frequencies -- 1389.1792 1419.2562 1429.3856 Red. masses -- 1.3436 1.5561 1.2621 Frc consts -- 1.5277 1.8468 1.5193 IR Inten -- 3.5140 1.8782 4.1341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.13 -0.00 -0.00 -0.01 -0.00 -0.00 2 6 -0.03 0.02 0.03 0.15 0.01 -0.00 -0.00 -0.01 -0.00 3 6 0.09 -0.12 -0.02 -0.07 -0.03 0.00 0.01 0.04 0.00 4 6 -0.03 0.03 0.01 0.02 0.02 0.01 -0.07 -0.08 0.02 5 6 -0.01 0.01 -0.04 0.03 -0.01 -0.01 0.02 -0.09 -0.03 6 6 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.01 7 1 0.04 -0.01 0.05 0.06 -0.02 0.01 0.07 -0.08 0.04 8 1 0.01 -0.01 -0.01 -0.03 -0.08 -0.01 0.09 -0.05 -0.01 9 1 -0.01 -0.01 0.03 -0.05 -0.02 0.06 0.09 0.00 0.05 10 1 0.06 -0.02 0.02 0.36 0.03 -0.01 0.01 0.01 -0.00 11 1 0.17 0.04 -0.02 0.45 0.05 0.00 0.06 0.00 -0.00 12 1 0.34 -0.03 0.03 -0.45 -0.02 -0.01 -0.02 0.03 -0.00 13 1 -0.31 -0.01 -0.02 -0.49 -0.08 -0.02 0.06 0.00 -0.01 14 1 0.10 0.05 0.01 -0.07 0.00 -0.02 0.34 0.11 -0.17 15 1 0.11 -0.09 0.01 -0.08 -0.04 -0.01 0.28 0.31 0.07 16 1 -0.00 -0.06 -0.09 -0.01 -0.07 0.01 0.13 0.35 -0.13 17 1 -0.49 0.61 -0.01 0.27 0.08 0.02 -0.01 -0.13 -0.01 18 1 -0.03 0.13 0.11 -0.02 0.02 0.12 0.06 0.32 0.18 19 1 0.05 0.01 -0.03 -0.14 0.08 -0.01 -0.08 0.39 -0.02 20 1 -0.01 0.09 0.14 -0.07 0.10 0.03 -0.21 0.23 0.19 31 32 33 A A A Frequencies -- 1440.8732 1448.9912 1509.5570 Red. masses -- 1.2443 1.2390 1.0728 Frc consts -- 1.5220 1.5326 1.4404 IR Inten -- 1.5794 3.2178 0.0859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 0.02 -0.00 0.00 0.00 0.03 -0.02 2 6 0.01 0.01 -0.00 -0.04 -0.01 -0.00 -0.00 -0.05 0.04 3 6 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 4 6 0.02 0.02 -0.00 0.07 0.06 -0.03 -0.02 0.01 -0.00 5 6 0.00 0.01 0.00 0.03 -0.09 -0.04 0.02 0.01 -0.00 6 6 -0.13 0.05 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 7 1 0.33 -0.37 0.26 -0.03 0.02 -0.03 0.01 -0.01 -0.01 8 1 0.52 -0.19 -0.07 -0.04 0.01 0.01 -0.02 0.06 0.01 9 1 0.50 0.02 0.24 -0.04 0.00 -0.03 0.00 0.02 -0.07 10 1 -0.06 -0.03 0.01 -0.06 -0.00 0.00 0.03 -0.30 -0.03 11 1 -0.06 -0.02 0.02 -0.03 -0.01 -0.00 0.00 -0.10 0.29 12 1 -0.04 0.02 -0.01 0.09 0.07 -0.00 -0.06 0.51 0.03 13 1 -0.03 0.01 -0.02 0.14 0.03 -0.04 0.01 0.14 -0.49 14 1 -0.08 -0.02 0.04 -0.32 -0.12 0.17 0.01 -0.05 0.16 15 1 -0.07 -0.07 -0.02 -0.30 -0.24 -0.07 0.16 -0.17 -0.00 16 1 -0.03 -0.08 0.03 -0.14 -0.30 0.19 0.06 0.07 -0.13 17 1 0.05 0.03 0.01 -0.01 -0.03 0.01 -0.02 -0.00 -0.00 18 1 -0.00 -0.03 -0.01 0.04 0.33 0.23 -0.07 -0.01 0.20 19 1 -0.01 -0.04 0.00 -0.12 0.40 -0.03 -0.27 -0.07 -0.01 20 1 0.01 -0.01 -0.03 -0.21 0.25 0.21 0.05 -0.09 -0.16 34 35 36 A A A Frequencies -- 1520.3017 1523.2247 1526.3533 Red. masses -- 1.0455 1.0556 1.0610 Frc consts -- 1.4237 1.4430 1.4564 IR Inten -- 0.6031 1.2443 0.9828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.02 -0.04 0.02 0.01 0.00 0.00 2 6 -0.00 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.03 3 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 4 6 -0.02 0.01 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.02 5 6 0.02 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 7 1 -0.01 0.00 -0.02 -0.14 0.14 -0.10 -0.08 0.09 -0.07 8 1 -0.01 -0.05 -0.00 -0.03 -0.38 -0.03 -0.03 -0.23 -0.01 9 1 0.00 -0.01 0.04 -0.04 -0.14 0.35 -0.03 -0.08 0.21 10 1 -0.01 0.12 0.01 -0.07 0.44 0.04 -0.02 0.03 0.00 11 1 0.02 0.04 -0.12 -0.07 0.14 -0.43 -0.01 0.01 -0.03 12 1 0.02 -0.16 -0.01 -0.03 0.15 0.02 -0.04 0.33 0.02 13 1 0.00 -0.05 0.16 0.02 0.04 -0.15 -0.05 0.08 -0.33 14 1 0.27 -0.12 0.44 -0.14 -0.03 0.01 0.25 0.04 0.01 15 1 0.00 -0.36 -0.05 0.20 -0.07 0.02 -0.31 0.09 -0.03 16 1 0.03 0.33 0.12 0.06 -0.08 -0.23 -0.08 0.17 0.36 17 1 0.01 0.02 -0.00 -0.01 -0.02 0.00 0.02 0.08 0.00 18 1 0.11 0.26 -0.02 -0.08 -0.08 0.15 0.12 0.04 -0.33 19 1 -0.21 -0.24 0.01 -0.14 0.03 -0.01 0.36 -0.03 0.02 20 1 -0.23 0.06 -0.37 0.10 -0.08 -0.00 -0.11 0.13 0.11 37 38 39 A A A Frequencies -- 1529.7854 1535.5268 1538.8863 Red. masses -- 1.0412 1.0542 1.0681 Frc consts -- 1.4356 1.4645 1.4903 IR Inten -- 7.4662 2.2037 2.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.04 0.03 2 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 -0.00 -0.03 0.01 0.01 -0.02 0.00 -0.02 4 6 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.01 0.00 -0.02 5 6 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.01 0.01 -0.02 6 6 0.00 -0.03 -0.04 0.00 -0.00 -0.00 -0.02 -0.03 0.02 7 1 -0.04 0.38 0.59 0.00 0.04 0.08 0.13 -0.17 0.08 8 1 0.45 0.19 -0.04 0.06 0.05 -0.00 0.01 0.38 0.03 9 1 -0.45 -0.14 0.13 -0.06 -0.01 -0.01 0.07 0.14 -0.36 10 1 -0.03 0.03 -0.02 0.01 -0.04 -0.01 0.00 0.31 0.04 11 1 0.02 -0.02 0.01 0.03 -0.02 0.05 0.00 0.09 -0.30 12 1 -0.02 -0.00 -0.00 -0.05 0.03 0.00 -0.02 0.12 0.01 13 1 0.03 0.00 -0.01 0.02 0.01 -0.03 -0.03 0.03 -0.13 14 1 0.05 0.00 0.01 -0.23 -0.10 0.17 0.16 -0.06 0.23 15 1 -0.05 0.01 -0.01 0.38 -0.26 0.01 -0.02 -0.19 -0.03 16 1 -0.01 0.04 0.06 0.13 -0.07 -0.41 0.02 0.20 0.07 17 1 0.01 -0.01 -0.00 0.05 -0.02 0.02 0.04 -0.00 -0.02 18 1 -0.03 -0.03 0.06 0.17 0.09 -0.40 -0.10 -0.23 0.04 19 1 -0.06 0.02 -0.00 0.42 -0.02 0.02 0.13 0.20 -0.01 20 1 0.04 -0.03 0.00 -0.19 0.20 0.12 0.19 -0.06 0.28 40 41 42 A A A Frequencies -- 1542.6268 3000.6287 3008.1468 Red. masses -- 1.0610 1.0789 1.0631 Frc consts -- 1.4876 5.7235 5.6677 IR Inten -- 9.5851 6.6649 23.9711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 2 6 -0.00 0.02 -0.01 0.00 -0.01 0.03 -0.01 0.05 -0.04 3 6 -0.02 0.01 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.03 4 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.01 5 6 -0.01 0.00 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.01 6 6 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.09 0.09 -0.10 0.01 0.01 -0.01 -0.03 -0.02 0.01 8 1 -0.04 -0.29 -0.02 0.00 -0.00 0.02 0.00 0.00 -0.03 9 1 -0.01 -0.09 0.26 0.00 -0.01 -0.01 -0.00 0.04 0.02 10 1 -0.00 -0.27 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 -0.20 11 1 -0.03 -0.07 0.25 -0.00 0.02 0.01 -0.01 0.10 0.04 12 1 0.04 -0.19 -0.01 0.01 0.01 -0.44 -0.01 -0.00 0.64 13 1 -0.01 -0.06 0.19 -0.02 0.12 0.05 0.08 -0.56 -0.20 14 1 0.13 -0.08 0.28 0.02 -0.05 -0.02 -0.01 0.03 0.02 15 1 0.03 -0.25 -0.03 0.00 0.01 -0.06 0.00 0.01 -0.10 16 1 0.04 0.21 0.02 -0.04 0.02 -0.02 0.02 -0.01 0.01 17 1 0.06 -0.03 -0.02 -0.04 -0.05 0.87 -0.02 -0.02 0.39 18 1 -0.13 -0.28 0.10 -0.04 0.01 -0.01 0.02 -0.01 0.01 19 1 0.10 0.27 -0.01 0.00 -0.00 -0.07 0.00 0.00 -0.09 20 1 0.24 -0.09 0.34 0.03 0.02 -0.01 -0.01 -0.01 0.01 43 44 45 A A A Frequencies -- 3027.8542 3033.9381 3039.1462 Red. masses -- 1.0667 1.0365 1.0688 Frc consts -- 5.7621 5.6213 5.8161 IR Inten -- 32.5969 33.8750 37.8037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.06 0.00 -0.00 -0.01 -0.00 0.03 0.01 2 6 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.03 -0.05 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 0.03 0.03 -0.02 0.01 0.01 -0.00 5 6 -0.00 -0.00 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.01 6 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 7 1 0.03 0.02 -0.01 -0.02 -0.02 0.01 -0.09 -0.07 0.04 8 1 -0.00 0.00 -0.10 -0.00 0.00 -0.05 -0.00 0.00 -0.15 9 1 -0.01 0.03 0.02 -0.00 0.03 0.01 -0.02 0.17 0.07 10 1 0.01 -0.04 0.85 0.00 -0.00 0.08 -0.00 0.01 -0.01 11 1 0.03 -0.35 -0.15 -0.00 0.01 0.00 0.04 -0.34 -0.13 12 1 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.00 -0.02 0.43 13 1 0.04 -0.30 -0.10 0.01 -0.06 -0.02 -0.06 0.41 0.13 14 1 -0.01 0.05 0.02 0.10 -0.39 -0.17 0.05 -0.20 -0.09 15 1 0.00 0.00 -0.05 -0.04 -0.04 0.55 -0.01 -0.02 0.19 16 1 0.02 -0.01 0.01 -0.39 0.13 -0.16 -0.17 0.06 -0.07 17 1 0.00 -0.00 0.05 0.00 0.00 -0.01 -0.01 -0.01 0.16 18 1 -0.03 0.01 -0.01 0.26 -0.07 0.10 -0.26 0.07 -0.10 19 1 -0.00 -0.00 0.02 0.01 0.01 -0.39 -0.01 -0.00 0.33 20 1 0.03 0.03 -0.01 -0.16 -0.16 0.07 0.18 0.18 -0.08 46 47 48 A A A Frequencies -- 3039.7400 3040.7336 3068.8816 Red. masses -- 1.0611 1.0383 1.1012 Frc consts -- 5.7764 5.6564 6.1104 IR Inten -- 25.2222 17.4551 32.8459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 2 6 0.01 -0.03 -0.04 -0.00 0.02 0.01 0.00 -0.02 -0.03 3 6 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 0.01 5 6 -0.01 0.02 0.02 0.01 -0.02 -0.01 0.01 0.00 -0.00 6 6 -0.02 0.01 -0.01 -0.03 0.02 -0.01 0.00 0.02 0.02 7 1 0.21 0.17 -0.09 0.31 0.24 -0.14 -0.04 -0.02 0.02 8 1 0.01 -0.01 0.30 0.02 -0.02 0.49 -0.01 0.02 -0.22 9 1 0.03 -0.27 -0.11 0.06 -0.46 -0.19 0.03 -0.23 -0.09 10 1 -0.00 0.00 0.08 -0.00 -0.00 0.01 0.00 -0.03 0.40 11 1 0.03 -0.26 -0.10 -0.01 0.04 0.01 -0.07 0.69 0.25 12 1 -0.00 -0.01 0.35 -0.00 0.00 -0.01 -0.00 -0.01 0.24 13 1 -0.06 0.41 0.13 0.03 -0.19 -0.06 -0.04 0.27 0.09 14 1 -0.03 0.11 0.05 0.04 -0.15 -0.06 0.01 -0.05 -0.02 15 1 0.01 0.02 -0.21 -0.01 -0.02 0.22 0.00 0.00 -0.04 16 1 0.12 -0.04 0.05 -0.15 0.05 -0.06 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.07 18 1 0.23 -0.07 0.09 -0.20 0.06 -0.08 -0.08 0.02 -0.03 19 1 0.01 0.01 -0.39 -0.01 -0.00 0.31 -0.00 0.00 0.06 20 1 -0.13 -0.13 0.06 0.13 0.13 -0.06 -0.02 -0.03 0.01 49 50 51 A A A Frequencies -- 3095.9912 3102.0520 3105.5693 Red. masses -- 1.1011 1.1008 1.1027 Frc consts -- 6.2186 6.2412 6.2662 IR Inten -- 5.0994 52.3393 77.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 4 6 -0.02 -0.01 -0.06 0.00 -0.03 -0.06 -0.02 0.01 -0.01 5 6 0.03 -0.02 0.05 -0.03 0.02 -0.05 0.00 0.01 -0.02 6 6 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.04 -0.07 7 1 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.04 -0.04 0.00 8 1 -0.00 0.00 -0.02 -0.01 0.01 -0.13 0.03 -0.04 0.64 9 1 0.00 -0.02 -0.01 0.01 -0.10 -0.04 -0.08 0.55 0.21 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.19 11 1 -0.00 0.01 0.01 0.00 -0.03 -0.01 -0.02 0.21 0.08 12 1 0.00 0.00 0.01 0.00 -0.00 0.04 -0.00 -0.00 0.07 13 1 -0.00 0.01 0.00 -0.01 0.04 0.01 -0.01 0.06 0.02 14 1 -0.07 0.24 0.09 -0.10 0.42 0.17 0.02 -0.08 -0.04 15 1 -0.04 -0.05 0.53 -0.04 -0.05 0.49 -0.01 -0.01 0.11 16 1 0.36 -0.12 0.13 0.14 -0.05 0.04 0.21 -0.07 0.08 17 1 -0.00 -0.00 0.01 -0.01 -0.01 0.14 -0.00 -0.00 0.05 18 1 -0.46 0.13 -0.16 0.46 -0.13 0.16 0.05 -0.01 0.01 19 1 0.02 0.00 -0.44 -0.02 0.00 0.43 -0.00 0.00 0.14 20 1 0.10 0.09 -0.03 -0.07 -0.06 0.02 -0.10 -0.10 0.04 52 53 54 A A A Frequencies -- 3107.0601 3109.7743 3116.6434 Red. masses -- 1.1023 1.1018 1.1004 Frc consts -- 6.2695 6.2780 6.2976 IR Inten -- 57.7293 39.5021 47.1951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.06 0.06 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 5 6 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.08 -0.04 0.03 6 6 -0.01 0.00 0.03 -0.05 -0.07 0.03 -0.00 -0.01 -0.00 7 1 0.10 0.08 -0.04 0.63 0.47 -0.27 0.06 0.04 -0.03 8 1 -0.01 0.01 -0.22 -0.02 -0.00 -0.30 0.00 -0.00 0.03 9 1 0.01 -0.11 -0.04 -0.06 0.37 0.16 -0.02 0.10 0.04 10 1 -0.00 0.00 -0.06 -0.00 0.00 -0.04 0.00 -0.00 0.03 11 1 0.01 -0.08 -0.03 -0.01 0.10 0.04 -0.01 0.12 0.05 12 1 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 -0.04 -0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 14 1 0.13 -0.56 -0.24 -0.02 0.07 0.03 0.01 -0.04 -0.02 15 1 -0.02 0.01 0.03 0.00 -0.00 -0.01 -0.00 0.00 -0.01 16 1 0.61 -0.19 0.25 -0.08 0.02 -0.03 0.04 -0.01 0.02 17 1 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.03 18 1 0.12 -0.04 0.04 -0.07 0.02 -0.03 0.36 -0.12 0.15 19 1 -0.00 -0.00 0.12 0.00 0.00 -0.00 -0.01 -0.01 -0.21 20 1 -0.05 -0.05 0.02 -0.05 -0.06 0.02 0.57 0.60 -0.25 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 273.949515 1067.153169 1240.329787 X 0.999999 -0.001062 -0.000590 Y 0.001060 0.999997 -0.002105 Z 0.000592 0.002105 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31617 0.08116 0.06983 Rotational constants (GHZ): 6.58786 1.69117 1.45505 Zero-point vibrational energy 498145.8 (Joules/Mol) 119.05971 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 108.00 159.56 259.79 327.99 357.07 (Kelvin) 371.24 461.06 542.67 636.73 644.07 1080.76 1180.72 1255.25 1304.88 1351.66 1397.10 1406.43 1490.05 1520.11 1567.48 1694.54 1733.61 1751.61 1850.59 1894.93 1935.12 1979.29 1998.72 2041.99 2056.57 2073.10 2084.78 2171.92 2187.38 2191.58 2196.08 2201.02 2209.28 2214.11 2219.50 4317.24 4328.05 4356.41 4365.16 4372.65 4373.51 4374.94 4415.44 4454.44 4463.16 4468.22 4470.37 4474.27 4484.15 Zero-point correction= 0.189734 (Hartree/Particle) Thermal correction to Energy= 0.198055 Thermal correction to Enthalpy= 0.198999 Thermal correction to Gibbs Free Energy= 0.157563 Sum of electronic and zero-point Energies= -236.895006 Sum of electronic and thermal Energies= -236.886685 Sum of electronic and thermal Enthalpies= -236.885741 Sum of electronic and thermal Free Energies= -236.927177 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.281 29.718 87.210 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 27.386 Vibrational 122.504 23.756 20.552 Vibration 1 0.599 1.966 4.016 Vibration 2 0.607 1.940 3.253 Vibration 3 0.630 1.866 2.323 Vibration 4 0.651 1.798 1.895 Vibration 5 0.662 1.766 1.744 Vibration 6 0.667 1.749 1.675 Vibration 7 0.706 1.634 1.308 Vibration 8 0.748 1.519 1.050 Vibration 9 0.802 1.377 0.819 Vibration 10 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.335907D-72 -72.473781 -166.877047 Total V=0 0.627474D+15 14.797596 34.072724 Vib (Bot) 0.496165D-85 -85.304374 -196.420580 Vib (Bot) 1 0.274557D+01 0.438633 1.009990 Vib (Bot) 2 0.184651D+01 0.266351 0.613295 Vib (Bot) 3 0.111214D+01 0.046160 0.106287 Vib (Bot) 4 0.864748D+00 -0.063111 -0.145318 Vib (Bot) 5 0.787103D+00 -0.103968 -0.239396 Vib (Bot) 6 0.753493D+00 -0.122921 -0.283036 Vib (Bot) 7 0.586449D+00 -0.231770 -0.533670 Vib (Bot) 8 0.480309D+00 -0.318480 -0.733326 Vib (Bot) 9 0.389832D+00 -0.409122 -0.942039 Vib (Bot) 10 0.383813D+00 -0.415880 -0.957600 Vib (V=0) 0.926835D+02 1.967002 4.529190 Vib (V=0) 1 0.329073D+01 0.517292 1.191109 Vib (V=0) 2 0.241300D+01 0.382558 0.880872 Vib (V=0) 3 0.171937D+01 0.235369 0.541957 Vib (V=0) 4 0.149889D+01 0.175771 0.404727 Vib (V=0) 5 0.143249D+01 0.156091 0.359412 Vib (V=0) 6 0.140430D+01 0.147459 0.339536 Vib (V=0) 7 0.127066D+01 0.104030 0.239539 Vib (V=0) 8 0.119332D+01 0.076758 0.176742 Vib (V=0) 9 0.113401D+01 0.054617 0.125760 Vib (V=0) 10 0.113033D+01 0.053204 0.122507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314073D+08 7.497031 17.262552 Rotational 0.215557D+06 5.333563 12.280982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000927 0.000000640 0.000011613 2 6 0.000004236 -0.000004789 -0.000006338 3 6 -0.000011605 -0.000003428 -0.000006459 4 6 0.000000478 -0.000005282 -0.000015689 5 6 0.000002081 0.000002057 0.000003797 6 6 0.000006940 -0.000006948 0.000006216 7 1 -0.000000551 -0.000000328 -0.000002757 8 1 0.000001333 -0.000002783 -0.000001000 9 1 0.000000096 -0.000001614 -0.000000074 10 1 0.000000316 0.000003303 -0.000001658 11 1 -0.000003018 0.000001945 -0.000001853 12 1 -0.000005095 -0.000003516 0.000002265 13 1 -0.000003431 0.000003774 -0.000003391 14 1 -0.000002095 0.000000153 0.000000754 15 1 -0.000000015 0.000003329 -0.000001261 16 1 0.000002978 0.000001610 0.000003723 17 1 0.000002983 0.000009741 0.000005625 18 1 0.000002919 0.000000617 0.000000235 19 1 -0.000000154 -0.000001078 0.000003153 20 1 0.000000677 0.000002596 0.000003100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015689 RMS 0.000004444 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013567 RMS 0.000003161 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 --- 0.00152 0.00220 0.00264 0.00294 0.00353 Eigenvalues --- 0.03278 0.03513 0.03842 0.04006 0.04100 Eigenvalues --- 0.04366 0.04540 0.04765 0.04767 0.04779 Eigenvalues --- 0.04821 0.04864 0.04921 0.07229 0.07705 Eigenvalues --- 0.10030 0.12299 0.12383 0.12601 0.12770 Eigenvalues --- 0.12989 0.13326 0.13887 0.14502 0.15283 Eigenvalues --- 0.16266 0.17930 0.18312 0.19359 0.22615 Eigenvalues --- 0.27264 0.28235 0.28700 0.29686 0.31060 Eigenvalues --- 0.32158 0.32478 0.32649 0.33188 0.33265 Eigenvalues --- 0.33417 0.33451 0.33550 0.33634 0.33705 Eigenvalues --- 0.33899 0.34436 0.34566 0.34640 Angle between quadratic step and forces= 77.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038292 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90083 -0.00001 0.00000 -0.00005 -0.00005 2.90078 R2 2.89635 -0.00001 0.00000 -0.00002 -0.00002 2.89633 R3 2.07810 0.00000 0.00000 0.00001 0.00001 2.07811 R4 2.07428 -0.00000 0.00000 -0.00001 -0.00001 2.07428 R5 2.91345 -0.00000 0.00000 -0.00002 -0.00002 2.91343 R6 2.08129 0.00001 0.00000 0.00002 0.00002 2.08131 R7 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R8 2.90300 -0.00001 0.00000 -0.00004 -0.00004 2.90296 R9 2.90368 0.00000 0.00000 0.00000 0.00000 2.90369 R10 2.08146 0.00001 0.00000 0.00002 0.00002 2.08149 R11 2.07237 0.00000 0.00000 0.00000 0.00000 2.07237 R12 2.07503 -0.00000 0.00000 -0.00001 -0.00001 2.07502 R13 2.07226 0.00000 0.00000 0.00001 0.00001 2.07227 R14 2.07224 0.00000 0.00000 0.00000 0.00000 2.07225 R15 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R16 2.06968 -0.00000 0.00000 -0.00001 -0.00001 2.06967 R17 2.07130 0.00000 0.00000 0.00001 0.00001 2.07131 R18 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 R19 2.07317 0.00000 0.00000 0.00000 0.00000 2.07318 A1 1.96896 -0.00001 0.00000 -0.00004 -0.00004 1.96892 A2 1.90542 0.00000 0.00000 0.00001 0.00001 1.90542 A3 1.92066 0.00001 0.00000 0.00006 0.00006 1.92072 A4 1.90916 0.00000 0.00000 0.00002 0.00002 1.90917 A5 1.90356 -0.00000 0.00000 -0.00004 -0.00004 1.90353 A6 1.85242 -0.00000 0.00000 0.00001 0.00001 1.85243 A7 2.01452 -0.00000 0.00000 0.00001 0.00001 2.01454 A8 1.90706 0.00000 0.00000 0.00003 0.00003 1.90709 A9 1.89275 -0.00000 0.00000 -0.00007 -0.00007 1.89268 A10 1.90130 0.00000 0.00000 0.00002 0.00002 1.90132 A11 1.89308 0.00000 0.00000 0.00002 0.00002 1.89310 A12 1.84790 -0.00000 0.00000 -0.00001 -0.00001 1.84789 A13 1.92907 0.00000 0.00000 -0.00001 -0.00001 1.92906 A14 1.96471 0.00000 0.00000 0.00002 0.00002 1.96473 A15 1.87701 0.00000 0.00000 0.00005 0.00005 1.87706 A16 1.92780 -0.00001 0.00000 -0.00007 -0.00007 1.92774 A17 1.88007 -0.00000 0.00000 -0.00005 -0.00005 1.88002 A18 1.88189 0.00000 0.00000 0.00005 0.00005 1.88194 A19 1.94448 0.00000 0.00000 0.00001 0.00001 1.94449 A20 1.93566 -0.00000 0.00000 -0.00000 -0.00000 1.93565 A21 1.94285 0.00000 0.00000 0.00002 0.00002 1.94287 A22 1.87837 -0.00000 0.00000 -0.00002 -0.00002 1.87835 A23 1.88224 -0.00000 0.00000 -0.00001 -0.00001 1.88223 A24 1.87731 -0.00000 0.00000 -0.00000 -0.00000 1.87731 A25 1.93608 0.00000 0.00000 0.00002 0.00002 1.93610 A26 1.93343 -0.00000 0.00000 -0.00003 -0.00003 1.93340 A27 1.95756 -0.00000 0.00000 0.00001 0.00001 1.95758 A28 1.87714 -0.00000 0.00000 -0.00001 -0.00001 1.87714 A29 1.87617 -0.00000 0.00000 -0.00001 -0.00001 1.87616 A30 1.88021 0.00000 0.00000 0.00001 0.00001 1.88022 A31 1.94517 0.00000 0.00000 0.00002 0.00002 1.94519 A32 1.94028 -0.00000 0.00000 -0.00001 -0.00001 1.94027 A33 1.94095 -0.00000 0.00000 -0.00000 -0.00000 1.94094 A34 1.87895 -0.00000 0.00000 0.00000 0.00000 1.87895 A35 1.87974 -0.00000 0.00000 -0.00001 -0.00001 1.87972 A36 1.87563 0.00000 0.00000 0.00000 0.00000 1.87563 D1 -3.07151 -0.00000 0.00000 -0.00053 -0.00053 -3.07203 D2 1.06236 -0.00000 0.00000 -0.00058 -0.00058 1.06178 D3 -0.94418 -0.00000 0.00000 -0.00055 -0.00055 -0.94473 D4 -0.94504 -0.00000 0.00000 -0.00053 -0.00053 -0.94557 D5 -3.09436 -0.00000 0.00000 -0.00059 -0.00059 -3.09494 D6 1.18229 -0.00000 0.00000 -0.00055 -0.00055 1.18173 D7 1.08144 0.00000 0.00000 -0.00049 -0.00049 1.08095 D8 -1.06788 0.00000 0.00000 -0.00054 -0.00054 -1.06842 D9 -3.07442 0.00000 0.00000 -0.00051 -0.00051 -3.07493 D10 3.14146 -0.00000 0.00000 -0.00025 -0.00025 3.14121 D11 -1.04546 -0.00000 0.00000 -0.00024 -0.00024 -1.04570 D12 1.04375 -0.00000 0.00000 -0.00024 -0.00024 1.04351 D13 1.01711 -0.00000 0.00000 -0.00023 -0.00023 1.01687 D14 3.11337 -0.00000 0.00000 -0.00023 -0.00023 3.11314 D15 -1.08060 -0.00000 0.00000 -0.00023 -0.00023 -1.08083 D16 -1.00189 -0.00000 0.00000 -0.00023 -0.00023 -1.00212 D17 1.09437 0.00000 0.00000 -0.00022 -0.00022 1.09415 D18 -3.09959 -0.00000 0.00000 -0.00023 -0.00023 -3.09982 D19 3.00362 -0.00000 0.00000 -0.00020 -0.00020 3.00342 D20 -1.11469 -0.00001 0.00000 -0.00027 -0.00027 -1.11497 D21 0.95569 0.00000 0.00000 -0.00017 -0.00017 0.95553 D22 -1.12720 0.00000 0.00000 -0.00013 -0.00013 -1.12734 D23 1.03767 -0.00000 0.00000 -0.00021 -0.00021 1.03746 D24 3.10806 0.00000 0.00000 -0.00010 -0.00010 3.10795 D25 0.87647 0.00000 0.00000 -0.00013 -0.00013 0.87634 D26 3.04134 -0.00000 0.00000 -0.00020 -0.00020 3.04114 D27 -1.17145 0.00000 0.00000 -0.00010 -0.00010 -1.17155 D28 -1.00012 0.00000 0.00000 -0.00013 -0.00013 -1.00025 D29 1.09182 -0.00000 0.00000 -0.00015 -0.00015 1.09167 D30 -3.10184 0.00000 0.00000 -0.00014 -0.00014 -3.10198 D31 3.09714 -0.00000 0.00000 -0.00010 -0.00010 3.09703 D32 -1.09411 -0.00000 0.00000 -0.00012 -0.00012 -1.09423 D33 0.99541 -0.00000 0.00000 -0.00011 -0.00011 0.99530 D34 1.04592 0.00000 0.00000 -0.00010 -0.00010 1.04582 D35 3.13786 -0.00000 0.00000 -0.00012 -0.00012 3.13775 D36 -1.05580 0.00000 0.00000 -0.00011 -0.00011 -1.05591 D37 -3.13126 0.00000 0.00000 -0.00015 -0.00015 -3.13141 D38 -1.04786 0.00000 0.00000 -0.00016 -0.00016 -1.04803 D39 1.05368 0.00000 0.00000 -0.00016 -0.00016 1.05352 D40 -0.96569 0.00000 0.00000 -0.00019 -0.00019 -0.96589 D41 1.11770 0.00000 0.00000 -0.00021 -0.00021 1.11749 D42 -3.06394 0.00000 0.00000 -0.00020 -0.00020 -3.06414 D43 1.08440 -0.00000 0.00000 -0.00026 -0.00026 1.08414 D44 -3.11539 -0.00000 0.00000 -0.00027 -0.00027 -3.11566 D45 -1.01384 -0.00000 0.00000 -0.00027 -0.00027 -1.01411 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-6.594863D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5351 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5327 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5417 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1014 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5362 -DE/DX = 0.0 ! ! R9 R(3,5) 1.5366 -DE/DX = 0.0 ! ! R10 R(3,17) 1.1015 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0966 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0981 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0966 -DE/DX = 0.0 ! ! R14 R(5,18) 1.0966 -DE/DX = 0.0 ! ! R15 R(5,19) 1.0983 -DE/DX = 0.0 ! ! R16 R(5,20) 1.0952 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0971 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8133 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.1724 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0459 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.3867 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.0661 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.1358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4236 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.2667 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.4465 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.9364 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4655 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.8767 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5273 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.5696 -DE/DX = 0.0 ! ! A15 A(2,3,17) 107.5446 -DE/DX = 0.0 ! ! A16 A(4,3,5) 110.4551 -DE/DX = 0.0 ! ! A17 A(4,3,17) 107.7198 -DE/DX = 0.0 ! ! A18 A(5,3,17) 107.8245 -DE/DX = 0.0 ! ! A19 A(3,4,14) 111.4103 -DE/DX = 0.0 ! ! A20 A(3,4,15) 110.9049 -DE/DX = 0.0 ! ! A21 A(3,4,16) 111.3172 -DE/DX = 0.0 ! ! A22 A(14,4,15) 107.623 -DE/DX = 0.0 ! ! A23 A(14,4,16) 107.8444 -DE/DX = 0.0 ! ! A24 A(15,4,16) 107.5619 -DE/DX = 0.0 ! ! A25 A(3,5,18) 110.9294 -DE/DX = 0.0 ! ! A26 A(3,5,19) 110.7772 -DE/DX = 0.0 ! ! A27 A(3,5,20) 112.1601 -DE/DX = 0.0 ! ! A28 A(18,5,19) 107.5524 -DE/DX = 0.0 ! ! A29 A(18,5,20) 107.4967 -DE/DX = 0.0 ! ! A30 A(19,5,20) 107.728 -DE/DX = 0.0 ! ! A31 A(1,6,7) 111.4498 -DE/DX = 0.0 ! ! A32 A(1,6,8) 111.1699 -DE/DX = 0.0 ! ! A33 A(1,6,9) 111.2081 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.6561 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.7009 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4654 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9844 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 60.8689 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -54.0975 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -54.1469 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -177.2936 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 67.7399 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 61.9619 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) -61.1848 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -176.1513 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9924 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -59.9007 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.8026 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 58.2759 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 178.3829 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -61.9139 -DE/DX = 0.0 ! ! D16 D(11,1,6,7) -57.4039 -DE/DX = 0.0 ! ! D17 D(11,1,6,8) 62.703 -DE/DX = 0.0 ! ! D18 D(11,1,6,9) -177.5937 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 172.0948 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -63.8673 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) 54.7573 -DE/DX = 0.0 ! ! D22 D(12,2,3,4) -64.584 -DE/DX = 0.0 ! ! D23 D(12,2,3,5) 59.454 -DE/DX = 0.0 ! ! D24 D(12,2,3,17) 178.0785 -DE/DX = 0.0 ! ! D25 D(13,2,3,4) 50.2181 -DE/DX = 0.0 ! ! D26 D(13,2,3,5) 174.2561 -DE/DX = 0.0 ! ! D27 D(13,2,3,17) -67.1194 -DE/DX = 0.0 ! ! D28 D(2,3,4,14) -57.3028 -DE/DX = 0.0 ! ! D29 D(2,3,4,15) 62.5567 -DE/DX = 0.0 ! ! D30 D(2,3,4,16) -177.7226 -DE/DX = 0.0 ! ! D31 D(5,3,4,14) 177.4528 -DE/DX = 0.0 ! ! D32 D(5,3,4,15) -62.6876 -DE/DX = 0.0 ! ! D33 D(5,3,4,16) 57.033 -DE/DX = 0.0 ! ! D34 D(17,3,4,14) 59.9267 -DE/DX = 0.0 ! ! D35 D(17,3,4,15) 179.7863 -DE/DX = 0.0 ! ! D36 D(17,3,4,16) -60.4931 -DE/DX = 0.0 ! ! D37 D(2,3,5,18) -179.4081 -DE/DX = 0.0 ! ! D38 D(2,3,5,19) -60.0382 -DE/DX = 0.0 ! ! D39 D(2,3,5,20) 60.3715 -DE/DX = 0.0 ! ! D40 D(4,3,5,18) -55.3302 -DE/DX = 0.0 ! ! D41 D(4,3,5,19) 64.0397 -DE/DX = 0.0 ! ! D42 D(4,3,5,20) -175.5506 -DE/DX = 0.0 ! ! D43 D(17,3,5,18) 62.1315 -DE/DX = 0.0 ! ! D44 D(17,3,5,19) -178.4987 -DE/DX = 0.0 ! ! D45 D(17,3,5,20) -58.0889 -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 0.340298D-01 0.864951D-01 0.288517D+00 x 0.179934D-01 0.457347D-01 0.152555D+00 y 0.205277D-01 0.521763D-01 0.174041D+00 z -0.203194D-01 -0.516467D-01 -0.172275D+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 0.651197D+02 0.964975D+01 0.107368D+02 aniso 0.142622D+02 0.211345D+01 0.235153D+01 xx 0.664254D+02 0.984323D+01 0.109521D+02 yx -0.236926D+01 -0.351088D+00 -0.390638D+00 yy 0.596462D+02 0.883865D+01 0.983432D+01 zx 0.613764D+01 0.909504D+00 0.101196D+01 zy 0.457054D-01 0.677285D-02 0.753581D-02 zz 0.692876D+02 0.102674D+02 0.114240D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00132242 -0.07388145 -0.00595048 6 1.59747190 -1.66077001 -1.83595150 6 4.40653280 -1.94882922 -1.11872172 6 5.71285925 -3.86188071 -2.86833780 6 5.82798972 0.58302711 -1.14206451 6 -2.80395114 -0.01447488 -0.72412773 1 -3.90299847 1.12834117 0.60867599 1 -3.07574690 0.79014296 -2.61541505 1 -3.61537507 -1.92221479 -0.73705809 1 0.20532501 -0.83749151 1.91596776 1 0.72360939 1.86924999 0.06610002 1 1.46837679 -0.84361407 -3.74575740 1 0.75436492 -3.55650911 -1.97024806 1 4.77129833 -5.70704861 -2.80902186 1 5.68427011 -3.20498878 -4.83643587 1 7.69460754 -4.14268365 -2.33160279 1 4.48502174 -2.70574453 0.81865023 1 7.82203302 0.31705141 -0.64482602 1 5.76304689 1.44648204 -3.02832634 1 5.02765090 1.94005827 0.20013014 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.340298D-01 0.864951D-01 0.288517D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.340298D-01 0.864951D-01 0.288517D+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 0.651197D+02 0.964975D+01 0.107368D+02 aniso 0.142622D+02 0.211345D+01 0.235153D+01 xx 0.730807D+02 0.108294D+02 0.120494D+02 yx -0.277395D+01 -0.411056D+00 -0.457362D+00 yy 0.627194D+02 0.929405D+01 0.103410D+02 zx -0.230303D+01 -0.341274D+00 -0.379718D+00 zy 0.218540D+01 0.323843D+00 0.360324D+00 zz 0.595591D+02 0.882575D+01 0.981997D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C6H14\BESSELMAN\03-Sep-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C6H14 2-methylpentane 1\\0,1\C,-0.0088956636,0.028149429,0.02583425 35\C,0.0081408819,-0.076281008,1.5572360454\C,1.4046555369,-0.02649589 75,2.2085515566\C,1.2831945119,0.0586362458,3.7375758304\C,2.286222911 4,-1.2187111557,1.8054524165\C,-1.4281867002,0.0710912658,-0.551132901 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WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 13 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 7.7 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 18:26:16 2020.