Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/527701/Gau-15954.inp" -scrdir="/scratch/webmo-13362/527701/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15955. 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 27-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------------------------- 2,4,4-trimethyl-1-pentene C6H16 in H2O -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 3 B11 2 A10 1 D9 0 H 3 B12 2 A11 1 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 H 14 B16 2 A15 1 D14 0 C 2 B17 1 A16 3 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.54162 B2 1.54758 B3 1.51266 B4 1.51125 B5 1.11399 B6 1.11275 B7 1.11409 B8 1.34506 B9 1.10101 B10 1.10188 B11 1.11409 B12 1.11426 B13 1.54648 B14 1.11475 B15 1.11437 B16 1.11379 B17 1.54274 B18 1.11385 B19 1.11392 B20 1.11408 B21 1.11349 B22 1.11392 B23 1.11275 A1 111.31901 A2 117.04343 A3 117.73426 A4 112.21541 A5 111.78009 A6 110.40851 A7 121.25195 A8 121.4187 A9 121.65131 A10 109.83372 A11 108.11746 A12 109.07374 A13 111.67068 A14 111.44631 A15 111.68458 A16 108.5947 A17 111.9222 A18 111.50099 A19 111.1195 A20 111.53809 A21 111.61512 A22 111.6713 D1 -60.73799 D2 94.33014 D3 171.0696 D4 -68.25311 D5 52.33213 D6 -87.35193 D7 -179.32878 D8 0.86076 D9 63.34538 D10 177.29211 D11 119.0916 D12 -178.269 D13 -57.93692 D14 62.18856 D15 -122.95876 D16 59.8194 D17 -179.08498 D18 -59.24118 D19 75.39909 D20 -165.32597 D21 -45.26245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5416 estimate D2E/DX2 ! ! R2 R(1,22) 1.1135 estimate D2E/DX2 ! ! R3 R(1,23) 1.1139 estimate D2E/DX2 ! ! R4 R(1,24) 1.1128 estimate D2E/DX2 ! ! R5 R(2,3) 1.5476 estimate D2E/DX2 ! ! R6 R(2,14) 1.5465 estimate D2E/DX2 ! ! R7 R(2,18) 1.5427 estimate D2E/DX2 ! ! R8 R(3,4) 1.5127 estimate D2E/DX2 ! ! R9 R(3,12) 1.1141 estimate D2E/DX2 ! ! R10 R(3,13) 1.1143 estimate D2E/DX2 ! ! R11 R(4,5) 1.5112 estimate D2E/DX2 ! ! R12 R(4,9) 1.3451 estimate D2E/DX2 ! ! R13 R(5,6) 1.114 estimate D2E/DX2 ! ! R14 R(5,7) 1.1128 estimate D2E/DX2 ! ! R15 R(5,8) 1.1141 estimate D2E/DX2 ! ! R16 R(9,10) 1.101 estimate D2E/DX2 ! ! R17 R(9,11) 1.1019 estimate D2E/DX2 ! ! R18 R(14,15) 1.1148 estimate D2E/DX2 ! ! R19 R(14,16) 1.1144 estimate D2E/DX2 ! ! R20 R(14,17) 1.1138 estimate D2E/DX2 ! ! R21 R(18,19) 1.1138 estimate D2E/DX2 ! ! R22 R(18,20) 1.1139 estimate D2E/DX2 ! ! R23 R(18,21) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,22) 111.5381 estimate D2E/DX2 ! ! A2 A(2,1,23) 111.6151 estimate D2E/DX2 ! ! A3 A(2,1,24) 111.6713 estimate D2E/DX2 ! ! A4 A(22,1,23) 106.7164 estimate D2E/DX2 ! ! A5 A(22,1,24) 107.7737 estimate D2E/DX2 ! ! A6 A(23,1,24) 107.2644 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.319 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.0737 estimate D2E/DX2 ! ! A9 A(1,2,18) 108.5947 estimate D2E/DX2 ! ! A10 A(3,2,14) 108.0149 estimate D2E/DX2 ! ! A11 A(3,2,18) 111.372 estimate D2E/DX2 ! ! A12 A(14,2,18) 108.3993 estimate D2E/DX2 ! ! A13 A(2,3,4) 117.0434 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.8337 estimate D2E/DX2 ! ! A15 A(2,3,13) 108.1175 estimate D2E/DX2 ! ! A16 A(4,3,12) 108.3762 estimate D2E/DX2 ! ! A17 A(4,3,13) 107.8675 estimate D2E/DX2 ! ! A18 A(12,3,13) 104.9142 estimate D2E/DX2 ! ! A19 A(3,4,5) 117.7343 estimate D2E/DX2 ! ! A20 A(3,4,9) 121.2519 estimate D2E/DX2 ! ! A21 A(5,4,9) 120.992 estimate D2E/DX2 ! ! A22 A(4,5,6) 112.2154 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.7801 estimate D2E/DX2 ! ! A24 A(4,5,8) 110.4085 estimate D2E/DX2 ! ! A25 A(6,5,7) 107.3569 estimate D2E/DX2 ! ! A26 A(6,5,8) 106.5782 estimate D2E/DX2 ! ! A27 A(7,5,8) 108.2673 estimate D2E/DX2 ! ! A28 A(4,9,10) 121.4187 estimate D2E/DX2 ! ! A29 A(4,9,11) 121.6513 estimate D2E/DX2 ! ! A30 A(10,9,11) 116.9297 estimate D2E/DX2 ! ! A31 A(2,14,15) 111.6707 estimate D2E/DX2 ! ! A32 A(2,14,16) 111.4463 estimate D2E/DX2 ! ! A33 A(2,14,17) 111.6846 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.5661 estimate D2E/DX2 ! ! A35 A(15,14,17) 106.8189 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.3968 estimate D2E/DX2 ! ! A37 A(2,18,19) 111.9222 estimate D2E/DX2 ! ! A38 A(2,18,20) 111.501 estimate D2E/DX2 ! ! A39 A(2,18,21) 111.1195 estimate D2E/DX2 ! ! A40 A(19,18,20) 107.9955 estimate D2E/DX2 ! ! A41 A(19,18,21) 106.608 estimate D2E/DX2 ! ! A42 A(20,18,21) 107.4484 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 75.3991 estimate D2E/DX2 ! ! D2 D(22,1,2,14) -165.5093 estimate D2E/DX2 ! ! D3 D(22,1,2,18) -47.5597 estimate D2E/DX2 ! ! D4 D(23,1,2,3) -165.326 estimate D2E/DX2 ! ! D5 D(23,1,2,14) -46.2344 estimate D2E/DX2 ! ! D6 D(23,1,2,18) 71.7153 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -45.2625 estimate D2E/DX2 ! ! D8 D(24,1,2,14) 73.8291 estimate D2E/DX2 ! ! D9 D(24,1,2,18) -168.2212 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.738 estimate D2E/DX2 ! ! D11 D(1,2,3,12) 63.3454 estimate D2E/DX2 ! ! D12 D(1,2,3,13) 177.2921 estimate D2E/DX2 ! ! D13 D(14,2,3,4) 179.5402 estimate D2E/DX2 ! ! D14 D(14,2,3,12) -56.3764 estimate D2E/DX2 ! ! D15 D(14,2,3,13) 57.5703 estimate D2E/DX2 ! ! D16 D(18,2,3,4) 60.614 estimate D2E/DX2 ! ! D17 D(18,2,3,12) -175.3026 estimate D2E/DX2 ! ! D18 D(18,2,3,13) -61.3559 estimate D2E/DX2 ! ! D19 D(1,2,14,15) -178.269 estimate D2E/DX2 ! ! D20 D(1,2,14,16) -57.9369 estimate D2E/DX2 ! ! D21 D(1,2,14,17) 62.1886 estimate D2E/DX2 ! ! D22 D(3,2,14,15) -57.1407 estimate D2E/DX2 ! ! D23 D(3,2,14,16) 63.1914 estimate D2E/DX2 ! ! D24 D(3,2,14,17) -176.6831 estimate D2E/DX2 ! ! D25 D(18,2,14,15) 63.6585 estimate D2E/DX2 ! ! D26 D(18,2,14,16) -176.0094 estimate D2E/DX2 ! ! D27 D(18,2,14,17) -55.884 estimate D2E/DX2 ! ! D28 D(1,2,18,19) 59.8194 estimate D2E/DX2 ! ! D29 D(1,2,18,20) -179.085 estimate D2E/DX2 ! ! D30 D(1,2,18,21) -59.2412 estimate D2E/DX2 ! ! D31 D(3,2,18,19) -63.1074 estimate D2E/DX2 ! ! D32 D(3,2,18,20) 57.9882 estimate D2E/DX2 ! ! D33 D(3,2,18,21) 177.832 estimate D2E/DX2 ! ! D34 D(14,2,18,19) 178.1963 estimate D2E/DX2 ! ! D35 D(14,2,18,20) -60.708 estimate D2E/DX2 ! ! D36 D(14,2,18,21) 59.1358 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 94.3301 estimate D2E/DX2 ! ! D38 D(2,3,4,9) -87.3519 estimate D2E/DX2 ! ! D39 D(12,3,4,5) -30.4892 estimate D2E/DX2 ! ! D40 D(12,3,4,9) 147.8287 estimate D2E/DX2 ! ! D41 D(13,3,4,5) -143.5702 estimate D2E/DX2 ! ! D42 D(13,3,4,9) 34.7477 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 171.0696 estimate D2E/DX2 ! ! D44 D(3,4,5,7) -68.2531 estimate D2E/DX2 ! ! D45 D(3,4,5,8) 52.3321 estimate D2E/DX2 ! ! D46 D(9,4,5,6) -7.2529 estimate D2E/DX2 ! ! D47 D(9,4,5,7) 113.4244 estimate D2E/DX2 ! ! D48 D(9,4,5,8) -125.9904 estimate D2E/DX2 ! ! D49 D(3,4,9,10) -179.3288 estimate D2E/DX2 ! ! D50 D(3,4,9,11) 0.8608 estimate D2E/DX2 ! ! D51 D(5,4,9,10) -1.0656 estimate D2E/DX2 ! ! D52 D(5,4,9,11) 179.124 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= 127 maximum allowed number of steps= 144. 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 1.541617 3 6 0 1.441677 0.000000 2.104255 4 6 0 2.321795 -1.175352 1.740808 5 6 0 3.229672 -1.029783 0.541457 6 1 0 3.946332 -1.877758 0.450309 7 1 0 2.653211 -0.978718 -0.408965 8 1 0 3.842598 -0.103514 0.628324 9 6 0 2.323706 -2.300100 2.478447 10 1 0 2.971212 -3.153077 2.222721 11 1 0 1.676688 -2.412377 3.363270 12 1 0 1.964740 0.936631 1.803706 13 1 0 1.379877 0.050032 3.215677 14 6 0 -0.710631 1.277192 2.046985 15 1 0 -0.707918 1.336680 3.160147 16 1 0 -0.217234 2.198294 1.659755 17 1 0 -1.776390 1.309879 1.725103 18 6 0 -0.795493 -1.226885 2.033555 19 1 0 -0.350556 -2.182534 1.673804 20 1 0 -0.840130 -1.265305 3.145918 21 1 0 -1.844014 -1.202468 1.657802 22 1 0 0.261095 -1.002292 -0.408785 23 1 0 -1.001807 0.262334 -0.410333 24 1 0 0.727862 0.734561 -0.410919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541617 0.000000 3 C 2.550749 1.547577 0.000000 4 C 3.130909 2.609954 1.512664 0.000000 5 C 3.432843 3.534339 2.588380 1.511249 0.000000 6 H 4.393437 4.504494 3.540453 2.190407 1.113989 7 H 2.857388 3.435431 2.956683 2.184038 1.112752 8 H 3.895005 3.950997 2.820196 2.167787 1.114090 9 C 4.102776 3.401135 2.491676 1.345055 2.487249 10 H 4.869341 4.385646 3.506480 2.136675 2.720630 11 H 4.465695 3.456771 2.731284 2.139808 3.505132 12 H 2.826807 2.192298 1.114092 2.142875 2.657086 13 H 3.499592 2.170032 1.114262 2.136355 3.426250 14 C 2.515226 1.546484 2.503384 3.912074 4.807778 15 H 3.503483 2.215288 2.742696 4.183777 5.287939 16 H 2.763055 2.212158 2.789635 4.223117 4.853064 17 H 2.801308 2.214726 3.495068 4.792884 5.651168 18 C 2.504676 1.542744 2.552485 3.131428 4.297343 19 H 2.772718 2.214457 2.856719 2.856635 3.927986 20 H 3.493367 2.209207 2.809395 3.461241 4.837558 21 H 2.755835 2.204499 3.527183 4.166724 5.197917 22 H 1.113492 2.208354 2.951903 2.982815 3.117077 23 H 1.113916 2.209649 3.516047 4.211968 4.525581 24 H 1.112752 2.209470 2.715734 3.289120 3.206085 6 7 8 9 10 6 H 0.000000 7 H 1.794098 0.000000 8 H 1.786166 1.804602 0.000000 9 C 2.631470 3.192455 3.248842 0.000000 10 H 2.391389 3.428517 3.549824 1.101013 0.000000 11 H 3.731279 4.151955 4.183532 1.101884 1.877573 12 H 3.698537 3.006404 2.447402 3.325741 4.232525 13 H 4.236782 3.977151 3.575327 2.637696 3.711902 14 C 5.847255 4.736691 4.964961 4.710666 5.763170 15 H 6.271992 5.421883 5.402915 4.783474 5.879854 16 H 5.950818 4.755256 4.779582 5.230887 6.254621 17 H 6.673506 5.423402 5.896917 5.514550 6.534931 18 C 5.041350 4.233325 4.974789 3.328531 4.234863 19 H 4.478066 3.848339 4.795612 2.795165 3.503913 20 H 5.527352 4.992269 5.442056 3.395022 4.352275 21 H 5.953332 4.954454 5.882608 4.387271 5.225936 22 H 3.884000 2.392232 3.835435 3.778198 4.346888 23 H 5.459375 3.859970 4.967989 5.096092 5.863692 24 H 4.233730 2.577265 3.388801 4.483784 5.204075 11 12 13 14 15 11 H 0.000000 12 H 3.705545 0.000000 13 H 2.484621 1.766856 0.000000 14 C 4.587463 2.707910 2.691094 0.000000 15 H 4.447812 3.023752 2.453046 1.114754 0.000000 16 H 5.267560 2.524584 3.096237 1.114368 1.798424 17 H 5.335028 3.760525 3.710936 1.113786 1.789330 18 C 3.047165 3.514615 2.785708 2.505550 2.801561 19 H 2.648932 3.886729 3.218093 3.498375 3.836899 20 H 2.774417 3.810164 2.581358 2.772853 2.605380 21 H 4.094856 4.370771 3.793311 2.754040 3.161491 22 H 4.268564 3.399551 3.936468 3.488711 4.375734 23 H 5.344950 3.762585 4.343437 2.674534 3.740177 24 H 5.004796 2.544654 3.747785 2.899138 3.895706 16 17 18 19 20 16 H 0.000000 17 H 1.795695 0.000000 18 C 3.493702 2.737238 0.000000 19 H 4.382879 3.772610 1.113847 0.000000 20 H 3.820104 3.086563 1.113921 1.802252 0.000000 21 H 3.769828 2.514158 1.114084 1.786394 1.796169 22 H 3.840756 3.748460 2.670551 2.470681 3.730654 23 H 2.940878 2.501483 2.869307 3.277977 3.873854 24 H 2.706180 3.341386 3.484728 3.744128 4.371401 21 22 23 24 21 H 0.000000 22 H 2.956744 0.000000 23 H 2.670607 1.787233 0.000000 24 H 3.827040 1.798481 1.792973 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.019550 -1.230383 0.969664 2 6 0 -1.071762 -0.025855 0.008951 3 6 0 0.165777 0.007201 -0.919703 4 6 0 1.519974 0.129419 -0.256856 5 6 0 2.280733 -1.144753 0.028810 6 1 0 3.323144 -0.945953 0.367673 7 1 0 1.785495 -1.753225 0.817935 8 1 0 2.359074 -1.765436 -0.893043 9 6 0 2.046670 1.331442 0.037940 10 1 0 3.036825 1.423937 0.510452 11 1 0 1.507654 2.267761 -0.178660 12 1 0 0.173846 -0.896613 -1.571053 13 1 0 0.049803 0.865172 -1.621142 14 6 0 -2.332839 -0.141680 -0.878676 15 1 0 -2.397266 0.694195 -1.613415 16 1 0 -2.340098 -1.096209 -1.453686 17 1 0 -3.266859 -0.110831 -0.272727 18 6 0 -1.181832 1.265927 0.845159 19 1 0 -0.314509 1.391433 1.532658 20 1 0 -1.239624 2.169040 0.195647 21 1 0 -2.094957 1.254427 1.483322 22 1 0 -0.287999 -1.065377 1.792749 23 1 0 -2.007132 -1.414539 1.450890 24 1 0 -0.730422 -2.165683 0.440668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9601475 1.3456423 1.1974101 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.1501602749 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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. Inv3: Mode=1 IEnd= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1319 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1534 1498. Error on total polarization charges = 0.00991 SCF Done: E(RB3LYP) = -314.474753385 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19727 -10.19185 -10.18087 -10.18068 -10.17376 Alpha occ. eigenvalues -- -10.17318 -10.17091 -10.17086 -0.82488 -0.77945 Alpha occ. eigenvalues -- -0.68292 -0.67554 -0.67199 -0.66434 -0.54148 Alpha occ. eigenvalues -- -0.50879 -0.45344 -0.44815 -0.44587 -0.42027 Alpha occ. eigenvalues -- -0.41538 -0.40145 -0.37941 -0.37653 -0.35813 Alpha occ. eigenvalues -- -0.35437 -0.34793 -0.33948 -0.32348 -0.31336 Alpha occ. eigenvalues -- -0.30678 -0.23864 Alpha virt. eigenvalues -- 0.01998 0.07788 0.11920 0.12688 0.12742 Alpha virt. eigenvalues -- 0.13636 0.14324 0.15350 0.15732 0.16528 Alpha virt. eigenvalues -- 0.17450 0.18124 0.19096 0.20146 0.20899 Alpha virt. eigenvalues -- 0.21796 0.22451 0.22947 0.24038 0.25808 Alpha virt. eigenvalues -- 0.26909 0.29977 0.33661 0.37530 0.49644 Alpha virt. eigenvalues -- 0.50988 0.51046 0.51747 0.53212 0.55501 Alpha virt. eigenvalues -- 0.57346 0.60707 0.61911 0.63401 0.64739 Alpha virt. eigenvalues -- 0.66794 0.67886 0.70979 0.72159 0.73555 Alpha virt. eigenvalues -- 0.74556 0.76977 0.81479 0.81695 0.84283 Alpha virt. eigenvalues -- 0.85348 0.86902 0.87238 0.87916 0.88935 Alpha virt. eigenvalues -- 0.90693 0.90914 0.91417 0.92503 0.93685 Alpha virt. eigenvalues -- 0.94559 0.94715 0.95620 0.96789 0.98007 Alpha virt. eigenvalues -- 0.98676 0.99918 1.03227 1.10110 1.18163 Alpha virt. eigenvalues -- 1.18621 1.26344 1.34371 1.39515 1.41590 Alpha virt. eigenvalues -- 1.47828 1.48651 1.52668 1.55697 1.59785 Alpha virt. eigenvalues -- 1.69923 1.73418 1.79053 1.81897 1.83353 Alpha virt. eigenvalues -- 1.84972 1.86610 1.88219 1.91135 1.92450 Alpha virt. eigenvalues -- 1.98189 1.99455 2.03848 2.08358 2.09657 Alpha virt. eigenvalues -- 2.12998 2.15621 2.18861 2.20388 2.22991 Alpha virt. eigenvalues -- 2.23897 2.24612 2.25470 2.26064 2.26876 Alpha virt. eigenvalues -- 2.36903 2.38633 2.42363 2.45098 2.52482 Alpha virt. eigenvalues -- 2.59320 2.65572 2.72142 2.73073 2.77487 Alpha virt. eigenvalues -- 2.84144 2.93994 4.10978 4.16623 4.21827 Alpha virt. eigenvalues -- 4.30610 4.30641 4.37999 4.52958 4.71792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182660 0.378382 -0.057289 -0.004609 0.000138 -0.000008 2 C 0.378382 4.712814 0.375928 -0.033785 -0.000899 -0.000012 3 C -0.057289 0.375928 5.171995 0.381886 -0.066270 0.004331 4 C -0.004609 -0.033785 0.381886 4.576506 0.385474 -0.028621 5 C 0.000138 -0.000899 -0.066270 0.385474 5.189339 0.361578 6 H -0.000008 -0.000012 0.004331 -0.028621 0.361578 0.567644 7 H 0.001703 0.000287 0.000754 -0.032636 0.359707 -0.027178 8 H -0.000013 -0.000195 -0.005006 -0.028820 0.358958 -0.029398 9 C -0.000641 -0.006632 -0.047248 0.672911 -0.057565 -0.005846 10 H -0.000002 0.000015 0.005553 -0.024145 -0.011941 0.006456 11 H 0.000092 -0.000131 -0.010740 -0.028569 0.006409 0.000027 12 H -0.007506 -0.033712 0.354627 -0.035746 -0.007966 0.000089 13 H 0.006342 -0.031000 0.353297 -0.030564 0.005284 -0.000197 14 C -0.058623 0.376037 -0.056344 0.004591 -0.000138 0.000002 15 H 0.005561 -0.029434 -0.005108 0.000053 0.000001 -0.000000 16 H -0.004562 -0.029764 -0.004399 0.000017 -0.000007 0.000000 17 H -0.004888 -0.025708 0.004819 -0.000119 0.000003 -0.000000 18 C -0.066458 0.387628 -0.056229 -0.009457 -0.000224 -0.000001 19 H -0.005222 -0.025876 -0.006186 0.005854 0.000003 0.000010 20 H 0.005677 -0.029592 -0.004263 -0.000209 0.000012 -0.000000 21 H -0.004021 -0.029000 0.005258 0.000249 0.000004 -0.000000 22 H 0.364436 -0.028176 -0.004068 0.004044 -0.001711 0.000072 23 H 0.363176 -0.027710 0.005174 -0.000012 0.000101 -0.000002 24 H 0.363110 -0.029211 -0.005008 -0.001227 -0.000084 0.000027 7 8 9 10 11 12 1 C 0.001703 -0.000013 -0.000641 -0.000002 0.000092 -0.007506 2 C 0.000287 -0.000195 -0.006632 0.000015 -0.000131 -0.033712 3 C 0.000754 -0.005006 -0.047248 0.005553 -0.010740 0.354627 4 C -0.032636 -0.028820 0.672911 -0.024145 -0.028569 -0.035746 5 C 0.359707 0.358958 -0.057565 -0.011941 0.006409 -0.007966 6 H -0.027178 -0.029398 -0.005846 0.006456 0.000027 0.000089 7 H 0.564398 -0.032302 -0.000989 0.000261 -0.000189 -0.000030 8 H -0.032302 0.575796 0.001336 0.000179 -0.000197 0.005407 9 C -0.000989 0.001336 5.148844 0.355088 0.357889 0.005051 10 H 0.000261 0.000179 0.355088 0.574902 -0.041719 -0.000217 11 H -0.000189 -0.000197 0.357889 -0.041719 0.572156 0.000051 12 H -0.000030 0.005407 0.005051 -0.000217 0.000051 0.613098 13 H -0.000071 0.000033 -0.010478 0.000039 0.005035 -0.036713 14 C -0.000019 0.000009 0.000102 0.000003 -0.000077 -0.004812 15 H -0.000001 0.000000 -0.000010 0.000000 -0.000002 -0.000164 16 H -0.000003 -0.000000 0.000002 -0.000000 0.000000 0.004714 17 H 0.000000 0.000000 -0.000001 -0.000000 0.000002 -0.000026 18 C 0.000171 -0.000000 -0.001787 -0.000073 0.000556 0.005978 19 H -0.000140 0.000012 0.006287 0.000173 -0.000208 -0.000015 20 H -0.000003 0.000000 -0.000032 0.000009 0.001323 -0.000050 21 H -0.000009 0.000000 0.000068 -0.000003 0.000025 -0.000141 22 H 0.002140 0.000047 0.000456 0.000007 -0.000005 -0.000064 23 H 0.000011 -0.000005 -0.000007 -0.000000 0.000000 -0.000010 24 H 0.001189 0.000173 0.000043 -0.000001 -0.000004 0.004514 13 14 15 16 17 18 1 C 0.006342 -0.058623 0.005561 -0.004562 -0.004888 -0.066458 2 C -0.031000 0.376037 -0.029434 -0.029764 -0.025708 0.387628 3 C 0.353297 -0.056344 -0.005108 -0.004399 0.004819 -0.056229 4 C -0.030564 0.004591 0.000053 0.000017 -0.000119 -0.009457 5 C 0.005284 -0.000138 0.000001 -0.000007 0.000003 -0.000224 6 H -0.000197 0.000002 -0.000000 0.000000 -0.000000 -0.000001 7 H -0.000071 -0.000019 -0.000001 -0.000003 0.000000 0.000171 8 H 0.000033 0.000009 0.000000 -0.000000 0.000000 -0.000000 9 C -0.010478 0.000102 -0.000010 0.000002 -0.000001 -0.001787 10 H 0.000039 0.000003 0.000000 -0.000000 -0.000000 -0.000073 11 H 0.005035 -0.000077 -0.000002 0.000000 0.000002 0.000556 12 H -0.036713 -0.004812 -0.000164 0.004714 -0.000026 0.005978 13 H 0.605861 -0.006691 0.005326 -0.000219 0.000001 -0.007695 14 C -0.006691 5.174914 0.363722 0.363452 0.362420 -0.061827 15 H 0.005326 0.363722 0.583929 -0.030062 -0.030669 -0.004385 16 H -0.000219 0.363452 -0.030062 0.584450 -0.029960 0.005662 17 H 0.000001 0.362420 -0.030669 -0.029960 0.581118 -0.004999 18 C -0.007695 -0.061827 -0.004385 0.005662 -0.004999 5.180740 19 H 0.000059 0.005654 -0.000041 -0.000178 -0.000053 0.358409 20 H 0.004107 -0.004340 0.003686 -0.000060 -0.000094 0.362764 21 H 0.000029 -0.005679 -0.000101 -0.000003 0.004240 0.362660 22 H -0.000109 0.005460 -0.000177 -0.000040 -0.000062 -0.006921 23 H -0.000159 -0.007671 0.000062 0.000004 0.004549 -0.002462 24 H -0.000012 -0.002577 -0.000118 0.002977 -0.000091 0.005557 19 20 21 22 23 24 1 C -0.005222 0.005677 -0.004021 0.364436 0.363176 0.363110 2 C -0.025876 -0.029592 -0.029000 -0.028176 -0.027710 -0.029211 3 C -0.006186 -0.004263 0.005258 -0.004068 0.005174 -0.005008 4 C 0.005854 -0.000209 0.000249 0.004044 -0.000012 -0.001227 5 C 0.000003 0.000012 0.000004 -0.001711 0.000101 -0.000084 6 H 0.000010 -0.000000 -0.000000 0.000072 -0.000002 0.000027 7 H -0.000140 -0.000003 -0.000009 0.002140 0.000011 0.001189 8 H 0.000012 0.000000 0.000000 0.000047 -0.000005 0.000173 9 C 0.006287 -0.000032 0.000068 0.000456 -0.000007 0.000043 10 H 0.000173 0.000009 -0.000003 0.000007 -0.000000 -0.000001 11 H -0.000208 0.001323 0.000025 -0.000005 0.000000 -0.000004 12 H -0.000015 -0.000050 -0.000141 -0.000064 -0.000010 0.004514 13 H 0.000059 0.004107 0.000029 -0.000109 -0.000159 -0.000012 14 C 0.005654 -0.004340 -0.005679 0.005460 -0.007671 -0.002577 15 H -0.000041 0.003686 -0.000101 -0.000177 0.000062 -0.000118 16 H -0.000178 -0.000060 -0.000003 -0.000040 0.000004 0.002977 17 H -0.000053 -0.000094 0.004240 -0.000062 0.004549 -0.000091 18 C 0.358409 0.362764 0.362660 -0.006921 -0.002462 0.005557 19 H 0.573532 -0.029232 -0.030730 0.005117 -0.000280 -0.000005 20 H -0.029232 0.585742 -0.030117 0.000062 -0.000109 -0.000186 21 H -0.030730 -0.030117 0.588087 -0.000086 0.002918 -0.000035 22 H 0.005117 0.000062 -0.000086 0.576768 -0.030641 -0.031171 23 H -0.000280 -0.000109 0.002918 -0.030641 0.582793 -0.029388 24 H -0.000005 -0.000186 -0.000035 -0.031171 -0.029388 0.580923 Mulliken charges: 1 1 C -0.457437 2 C 0.129744 3 C -0.335466 4 C 0.226934 5 C -0.520207 6 H 0.151028 7 H 0.162948 8 H 0.153986 9 C -0.416843 10 H 0.135415 11 H 0.138277 12 H 0.133641 13 H 0.138495 14 C -0.447570 15 H 0.137930 16 H 0.137978 17 H 0.139518 18 C -0.447609 19 H 0.143053 20 H 0.134905 21 H 0.136389 22 H 0.144624 23 H 0.139666 24 H 0.140602 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032546 2 C 0.129744 3 C -0.063331 4 C 0.226934 5 C -0.052245 9 C -0.143151 14 C -0.032144 18 C -0.033262 Electronic spatial extent (au): = 1195.0986 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2553 Y= -0.5230 Z= -0.0963 Tot= 0.5900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3946 YY= -52.8095 ZZ= -53.9616 XY= -0.9709 XZ= 0.5887 YZ= 0.0363 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0060 YY= 0.5790 ZZ= -0.5730 XY= -0.9709 XZ= 0.5887 YZ= 0.0363 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2025 YYY= 0.6439 ZZZ= -0.2472 XYY= 0.6434 XXY= -1.7530 XXZ= 5.4689 XZZ= -1.2755 YZZ= -1.6514 YYZ= -2.6367 XYZ= 1.8154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.3792 YYYY= -403.3686 ZZZZ= -263.9598 XXXY= -1.5583 XXXZ= 4.1713 YYYX= 0.7334 YYYZ= -0.5803 ZZZX= 0.0991 ZZZY= 0.1442 XXYY= -236.1880 XXZZ= -212.7389 YYZZ= -111.2170 XXYZ= 4.0495 YYXZ= 2.7867 ZZXY= -3.8809 N-N= 3.971501602749D+02 E-N=-1.520106106694D+03 KE= 3.109487311877D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000301530 -0.000336477 -0.013135081 2 6 -0.010190046 0.002083352 -0.002490691 3 6 0.008199239 0.007618988 0.012888023 4 6 0.003472064 -0.010090540 0.002408860 5 6 0.009638286 -0.001856051 -0.006622990 6 1 -0.008953609 0.007213084 0.001602377 7 1 0.006031803 0.002350271 0.008267834 8 1 -0.007085955 -0.006743568 -0.003119529 9 6 0.001030093 -0.001917505 0.001393528 10 1 -0.005565741 0.006256732 0.002554508 11 1 0.006485267 0.000635281 -0.007340439 12 1 -0.007169152 -0.006567729 0.000183195 13 1 -0.001810473 -0.000863209 -0.009415619 14 6 -0.003908516 0.010041700 0.004027846 15 1 0.001157766 -0.001199343 -0.010608889 16 1 -0.004093642 -0.008743832 0.003688278 17 1 0.010466052 -0.001448539 0.001574027 18 6 -0.005820896 -0.010432828 0.003033516 19 1 -0.003251891 0.010642913 0.004789121 20 1 0.000567577 0.000250499 -0.010154833 21 1 0.009845198 0.001891024 0.003401310 22 1 -0.001136807 0.009856696 0.004025696 23 1 0.008722562 -0.002787077 0.005321055 24 1 -0.006930707 -0.005853844 0.003728897 ------------------------------------------------------------------- Cartesian Forces: Max 0.013135081 RMS 0.006304367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011976632 RMS 0.004074222 Search for a local minimum. Step number 1 out of a maximum of 127 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 0.00230 0.00230 0.00230 0.00598 Eigenvalues --- 0.00617 0.01189 0.02816 0.02816 0.03525 Eigenvalues --- 0.04366 0.04811 0.05041 0.05225 0.05276 Eigenvalues --- 0.05292 0.05316 0.05327 0.05348 0.05397 Eigenvalues --- 0.06956 0.07155 0.10098 0.13316 0.14163 Eigenvalues --- 0.14590 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21967 0.24989 0.24993 0.27858 0.27952 Eigenvalues --- 0.28277 0.28376 0.31084 0.31225 0.32102 Eigenvalues --- 0.32142 0.32153 0.32171 0.32171 0.32171 Eigenvalues --- 0.32181 0.32188 0.32189 0.32196 0.32202 Eigenvalues --- 0.32233 0.32310 0.32310 0.33475 0.33570 Eigenvalues --- 0.56087 RFO step: Lambda=-7.19679101D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05258328 RMS(Int)= 0.00071716 Iteration 2 RMS(Cart)= 0.00145618 RMS(Int)= 0.00006516 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00006516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91323 0.00006 0.00000 0.00020 0.00020 2.91344 R2 2.10419 -0.01062 0.00000 -0.03222 -0.03222 2.07198 R3 2.10500 -0.01046 0.00000 -0.03179 -0.03179 2.07321 R4 2.10280 -0.00978 0.00000 -0.02959 -0.02959 2.07320 R5 2.92450 0.00500 0.00000 0.01749 0.01749 2.94199 R6 2.92243 -0.00321 0.00000 -0.01120 -0.01120 2.91123 R7 2.91536 -0.00222 0.00000 -0.00765 -0.00765 2.90771 R8 2.85852 0.00637 0.00000 0.02003 0.02003 2.87855 R9 2.10533 -0.00894 0.00000 -0.02717 -0.02717 2.07816 R10 2.10565 -0.00933 0.00000 -0.02838 -0.02838 2.07727 R11 2.85585 -0.00023 0.00000 -0.00072 -0.00072 2.85513 R12 2.54179 -0.00602 0.00000 -0.01060 -0.01060 2.53119 R13 2.10513 -0.01138 0.00000 -0.03460 -0.03460 2.07054 R14 2.10280 -0.01008 0.00000 -0.03051 -0.03051 2.07228 R15 2.10533 -0.00975 0.00000 -0.02964 -0.02964 2.07569 R16 2.08061 -0.00871 0.00000 -0.02541 -0.02541 2.05520 R17 2.08226 -0.00977 0.00000 -0.02857 -0.02857 2.05369 R18 2.10658 -0.01065 0.00000 -0.03246 -0.03246 2.07412 R19 2.10585 -0.01032 0.00000 -0.03141 -0.03141 2.07444 R20 2.10475 -0.01051 0.00000 -0.03193 -0.03193 2.07282 R21 2.10487 -0.01198 0.00000 -0.03639 -0.03639 2.06848 R22 2.10501 -0.01017 0.00000 -0.03091 -0.03091 2.07410 R23 2.10531 -0.01037 0.00000 -0.03153 -0.03153 2.07378 A1 1.94671 0.00029 0.00000 0.00298 0.00299 1.94969 A2 1.94805 -0.00224 0.00000 -0.01409 -0.01410 1.93395 A3 1.94903 0.00014 0.00000 0.00027 0.00025 1.94928 A4 1.86255 0.00117 0.00000 0.00810 0.00811 1.87067 A5 1.88101 -0.00008 0.00000 0.00075 0.00074 1.88175 A6 1.87212 0.00085 0.00000 0.00275 0.00271 1.87483 A7 1.94288 0.00022 0.00000 0.00126 0.00117 1.94406 A8 1.90370 -0.00056 0.00000 -0.00611 -0.00615 1.89755 A9 1.89534 0.00074 0.00000 0.01237 0.01237 1.90770 A10 1.88522 -0.00050 0.00000 -0.01085 -0.01086 1.87436 A11 1.94381 -0.00026 0.00000 0.00058 0.00055 1.94436 A12 1.89192 0.00033 0.00000 0.00245 0.00246 1.89439 A13 2.04279 0.00507 0.00000 0.02121 0.02113 2.06392 A14 1.91696 -0.00511 0.00000 -0.04489 -0.04491 1.87205 A15 1.88701 -0.00214 0.00000 -0.00630 -0.00673 1.88028 A16 1.89152 0.00016 0.00000 -0.00055 -0.00043 1.89109 A17 1.88264 -0.00013 0.00000 0.01750 0.01734 1.89998 A18 1.83110 0.00199 0.00000 0.01388 0.01357 1.84467 A19 2.05485 -0.00144 0.00000 -0.00567 -0.00568 2.04917 A20 2.11625 0.00239 0.00000 0.00924 0.00922 2.12547 A21 2.11171 -0.00095 0.00000 -0.00377 -0.00378 2.10793 A22 1.95853 -0.00232 0.00000 -0.00919 -0.00919 1.94934 A23 1.95093 0.00113 0.00000 0.00252 0.00253 1.95346 A24 1.92699 0.00152 0.00000 0.00864 0.00863 1.93563 A25 1.87373 0.00080 0.00000 0.00568 0.00569 1.87942 A26 1.86014 0.00193 0.00000 0.01975 0.01974 1.87988 A27 1.88962 -0.00311 0.00000 -0.02756 -0.02756 1.86206 A28 2.11916 0.00067 0.00000 0.00402 0.00400 2.12316 A29 2.12322 0.00037 0.00000 0.00223 0.00221 2.12543 A30 2.04081 -0.00104 0.00000 -0.00622 -0.00624 2.03457 A31 1.94902 -0.00109 0.00000 -0.00599 -0.00600 1.94302 A32 1.94511 -0.00003 0.00000 -0.00133 -0.00135 1.94376 A33 1.94926 -0.00206 0.00000 -0.01172 -0.01174 1.93753 A34 1.87738 0.00047 0.00000 0.00166 0.00165 1.87904 A35 1.86434 0.00195 0.00000 0.01386 0.01385 1.87819 A36 1.87443 0.00099 0.00000 0.00492 0.00489 1.87932 A37 1.95341 -0.00069 0.00000 -0.00287 -0.00287 1.95054 A38 1.94606 0.00036 0.00000 -0.00029 -0.00031 1.94575 A39 1.93940 -0.00238 0.00000 -0.01303 -0.01304 1.92636 A40 1.88488 -0.00009 0.00000 -0.00274 -0.00274 1.88213 A41 1.86066 0.00219 0.00000 0.01775 0.01776 1.87842 A42 1.87533 0.00078 0.00000 0.00234 0.00231 1.87763 D1 1.31596 -0.00018 0.00000 -0.05223 -0.05221 1.26375 D2 -2.88868 -0.00102 0.00000 -0.06878 -0.06877 -2.95745 D3 -0.83007 -0.00051 0.00000 -0.06224 -0.06226 -0.89233 D4 -2.88548 -0.00002 0.00000 -0.04944 -0.04944 -2.93492 D5 -0.80694 -0.00085 0.00000 -0.06599 -0.06599 -0.87293 D6 1.25167 -0.00035 0.00000 -0.05945 -0.05948 1.19219 D7 -0.78998 -0.00038 0.00000 -0.05545 -0.05543 -0.84541 D8 1.28856 -0.00121 0.00000 -0.07200 -0.07198 1.21658 D9 -2.93601 -0.00071 0.00000 -0.06546 -0.06547 -3.00149 D10 -1.06008 0.00033 0.00000 0.03945 0.03946 -1.02062 D11 1.10559 0.00011 0.00000 0.01664 0.01654 1.12212 D12 3.09433 -0.00134 0.00000 0.00640 0.00650 3.10083 D13 3.13357 0.00119 0.00000 0.05310 0.05311 -3.09650 D14 -0.98395 0.00097 0.00000 0.03029 0.03019 -0.95377 D15 1.00479 -0.00047 0.00000 0.02004 0.02015 1.02494 D16 1.05791 0.00125 0.00000 0.05656 0.05655 1.11447 D17 -3.05961 0.00103 0.00000 0.03375 0.03363 -3.02598 D18 -1.07086 -0.00042 0.00000 0.02350 0.02359 -1.04727 D19 -3.11138 0.00045 0.00000 0.00004 0.00002 -3.11136 D20 -1.01119 0.00028 0.00000 -0.00287 -0.00290 -1.01409 D21 1.08540 0.00011 0.00000 -0.00554 -0.00556 1.07983 D22 -0.99729 0.00009 0.00000 -0.00854 -0.00852 -1.00581 D23 1.10290 -0.00008 0.00000 -0.01146 -0.01144 1.09146 D24 -3.08370 -0.00024 0.00000 -0.01413 -0.01410 -3.09781 D25 1.11105 -0.00031 0.00000 -0.01274 -0.01273 1.09832 D26 -3.07194 -0.00049 0.00000 -0.01565 -0.01565 -3.08760 D27 -0.97536 -0.00065 0.00000 -0.01832 -0.01832 -0.99368 D28 1.04405 0.00068 0.00000 0.01917 0.01915 1.06320 D29 -3.12562 0.00033 0.00000 0.01342 0.01341 -3.11222 D30 -1.03395 -0.00004 0.00000 0.00739 0.00739 -1.02656 D31 -1.10143 0.00006 0.00000 0.00874 0.00873 -1.09270 D32 1.01209 -0.00029 0.00000 0.00300 0.00298 1.01507 D33 3.10375 -0.00066 0.00000 -0.00304 -0.00303 3.10072 D34 3.11011 0.00061 0.00000 0.02017 0.02018 3.13029 D35 -1.05956 0.00027 0.00000 0.01442 0.01443 -1.04512 D36 1.03211 -0.00010 0.00000 0.00839 0.00842 1.04053 D37 1.64637 -0.00168 0.00000 -0.06210 -0.06223 1.58414 D38 -1.52458 -0.00185 0.00000 -0.07018 -0.07033 -1.59491 D39 -0.53214 0.00126 0.00000 -0.01689 -0.01686 -0.54899 D40 2.58010 0.00109 0.00000 -0.02497 -0.02496 2.55514 D41 -2.50577 -0.00107 0.00000 -0.04148 -0.04135 -2.54712 D42 0.60646 -0.00124 0.00000 -0.04956 -0.04945 0.55701 D43 2.98573 0.00087 0.00000 0.02944 0.02947 3.01520 D44 -1.19124 0.00107 0.00000 0.03208 0.03210 -1.15915 D45 0.91337 -0.00108 0.00000 0.00474 0.00475 0.91812 D46 -0.12659 0.00099 0.00000 0.03727 0.03725 -0.08933 D47 1.97963 0.00119 0.00000 0.03990 0.03988 2.01951 D48 -2.19895 -0.00096 0.00000 0.01256 0.01253 -2.18641 D49 -3.12988 -0.00008 0.00000 -0.00083 -0.00082 -3.13070 D50 0.01502 -0.00053 0.00000 -0.01332 -0.01330 0.00172 D51 -0.01860 -0.00027 0.00000 -0.00920 -0.00921 -0.02781 D52 3.12630 -0.00071 0.00000 -0.02168 -0.02169 3.10461 Item Value Threshold Converged? Maximum Force 0.011977 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.237362 0.001800 NO RMS Displacement 0.052139 0.001200 NO Predicted change in Energy=-3.921702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008169 -0.006690 -0.000300 2 6 0 -0.017039 -0.011829 1.541209 3 6 0 1.422898 -0.039129 2.132447 4 6 0 2.336283 -1.197669 1.753181 5 6 0 3.212770 -1.022350 0.535083 6 1 0 3.918873 -1.852423 0.421440 7 1 0 2.623512 -0.957624 -0.387483 8 1 0 3.796273 -0.094187 0.602438 9 6 0 2.400367 -2.315392 2.488511 10 1 0 3.060672 -3.137202 2.221256 11 1 0 1.802295 -2.444667 3.386655 12 1 0 1.914235 0.899744 1.838380 13 1 0 1.335999 0.001096 3.227511 14 6 0 -0.690648 1.284928 2.029055 15 1 0 -0.703897 1.339906 3.125173 16 1 0 -0.164027 2.173505 1.657374 17 1 0 -1.729279 1.343510 1.681233 18 6 0 -0.848514 -1.209754 2.032336 19 1 0 -0.420965 -2.162350 1.703861 20 1 0 -0.914896 -1.230911 3.127687 21 1 0 -1.871470 -1.151551 1.639332 22 1 0 0.305638 -0.981612 -0.404312 23 1 0 -0.985215 0.222615 -0.405546 24 1 0 0.704256 0.745476 -0.391859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541724 0.000000 3 C 2.559516 1.556832 0.000000 4 C 3.148530 2.643724 1.523263 0.000000 5 C 3.404066 3.530596 2.592669 1.510870 0.000000 6 H 4.344905 4.486990 3.527813 2.169522 1.095681 7 H 2.809662 3.403952 2.938563 2.173146 1.096606 8 H 3.836753 3.928030 2.824334 2.161817 1.098407 9 C 4.152938 3.470971 2.502718 1.339448 2.479483 10 H 4.904405 4.438776 3.505459 2.122645 2.709042 11 H 4.542475 3.554483 2.739268 2.123295 3.484808 12 H 2.799188 2.156176 1.099714 2.141150 2.660680 13 H 3.490266 2.162057 1.099243 2.147384 3.437860 14 C 2.504976 1.540559 2.496176 3.924501 4.774113 15 H 3.476916 2.192693 2.722224 4.190984 5.256339 16 H 2.744228 2.193350 2.764015 4.198279 4.782864 17 H 2.769354 2.188222 3.471528 4.794952 5.597750 18 C 2.512544 1.538694 2.557283 3.197031 4.332541 19 H 2.781221 2.194164 2.844571 2.921551 3.983676 20 H 3.483543 2.192994 2.806444 3.529949 4.878803 21 H 2.744475 2.178877 3.511909 4.209545 5.204378 22 H 1.096443 2.197647 2.927744 2.970686 3.055411 23 H 1.097095 2.186821 3.508408 4.208285 4.478594 24 H 1.097091 2.197847 2.739375 3.322728 3.205788 6 7 8 9 10 6 H 0.000000 7 H 1.770024 0.000000 8 H 1.771775 1.760919 0.000000 9 C 2.606335 3.188208 3.231033 0.000000 10 H 2.372025 3.427417 3.524432 1.087566 0.000000 11 H 3.690956 4.138818 4.153621 1.086768 1.849668 12 H 3.687915 2.984519 2.461202 3.316036 4.214006 13 H 4.240378 3.955378 3.599032 2.654264 3.719673 14 C 5.803024 4.674650 4.906083 4.767366 5.802119 15 H 6.234673 5.356216 5.354656 4.837664 5.918914 16 H 5.865638 4.664309 4.683940 5.236135 6.238611 17 H 6.610801 5.340561 5.810550 5.576131 6.581188 18 C 5.073065 4.239582 4.986295 3.462045 4.362623 19 H 4.535951 3.885090 4.824471 2.932407 3.652374 20 H 5.574529 4.995141 5.464809 3.546211 4.501189 21 H 5.958402 4.934617 5.858026 4.508239 5.348595 22 H 3.807314 2.318058 3.739732 3.812516 4.373829 23 H 5.388856 3.796867 4.896838 5.126325 5.878577 24 H 4.212398 2.565952 3.354733 4.532355 5.239872 11 12 13 14 15 11 H 0.000000 12 H 3.687108 0.000000 13 H 2.494898 1.752601 0.000000 14 C 4.686973 2.640102 2.681756 0.000000 15 H 4.546687 2.950288 2.442142 1.097576 0.000000 16 H 5.308894 2.444260 3.071607 1.097745 1.772226 17 H 5.452592 3.673802 3.686323 1.096890 1.770984 18 C 3.222728 3.481434 2.768880 2.499674 2.777764 19 H 2.802567 3.853268 3.176308 3.473069 3.790247 20 H 2.987205 3.769083 2.567944 2.754402 2.579463 21 H 4.268704 4.310336 3.760154 2.735444 3.127029 22 H 4.330350 3.340172 3.900961 3.471465 4.343486 23 H 5.409750 3.728340 4.316967 2.672558 3.713955 24 H 5.065557 2.542010 3.748738 2.845627 3.834809 16 17 18 19 20 16 H 0.000000 17 H 1.771856 0.000000 18 C 3.472112 2.723633 0.000000 19 H 4.343710 3.742092 1.094593 0.000000 20 H 3.783606 3.063184 1.097565 1.771673 0.000000 21 H 3.737871 2.499461 1.097397 1.769136 1.771026 22 H 3.798144 3.727812 2.705803 2.523190 3.745246 23 H 2.955666 2.482878 2.830837 3.233579 3.821181 24 H 2.644341 3.252299 3.480049 3.756809 4.349134 21 22 23 24 21 H 0.000000 22 H 2.990846 0.000000 23 H 2.618263 1.765352 0.000000 24 H 3.789302 1.772536 1.768582 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.027170 -1.243420 0.940266 2 6 0 -1.084306 -0.011566 0.014963 3 6 0 0.170619 0.067636 -0.902979 4 6 0 1.542433 0.137411 -0.244506 5 6 0 2.251110 -1.169140 0.026469 6 1 0 3.275207 -1.008331 0.381269 7 1 0 1.728034 -1.770072 0.780005 8 1 0 2.305140 -1.781771 -0.883620 9 6 0 2.126253 1.307111 0.047177 10 1 0 3.110119 1.354534 0.508219 11 1 0 1.645762 2.256948 -0.171912 12 1 0 0.147852 -0.811423 -1.563362 13 1 0 0.048422 0.938355 -1.562716 14 6 0 -2.317123 -0.137369 -0.900272 15 1 0 -2.382306 0.705526 -1.600238 16 1 0 -2.282652 -1.060648 -1.493074 17 1 0 -3.243218 -0.153202 -0.312681 18 6 0 -1.236531 1.259368 0.868856 19 1 0 -0.390326 1.394372 1.549917 20 1 0 -1.310859 2.157767 0.242754 21 1 0 -2.147664 1.203523 1.477951 22 1 0 -0.281682 -1.119696 1.734701 23 1 0 -1.995774 -1.409850 1.427837 24 1 0 -0.777770 -2.156224 0.385112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9708608 1.3317009 1.1847287 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.3983860044 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999950 -0.008933 0.003169 0.003318 Ang= -1.15 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. Inv3: Mode=1 IEnd= 7413552. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1572 153. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 302. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1195 311. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478500633 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000005213 -0.000776065 -0.001401028 2 6 -0.002367962 0.000184957 -0.001693659 3 6 0.003604778 0.000251696 0.001790531 4 6 -0.001194090 0.000186397 0.000005374 5 6 0.001270156 -0.000774538 -0.001080366 6 1 -0.000809556 -0.000189806 0.000307910 7 1 0.000112254 0.000903211 -0.000020463 8 1 -0.000514427 0.000270684 -0.000022090 9 6 0.000101555 0.000929552 0.000419887 10 1 0.000133038 -0.000197741 0.000112561 11 1 -0.000509441 -0.000260498 0.000396927 12 1 -0.000024235 -0.000156031 -0.000237692 13 1 -0.000920431 -0.001430826 -0.000753711 14 6 0.000226042 0.002201430 0.000887017 15 1 0.000135875 -0.000253186 -0.000165985 16 1 0.000093159 -0.000286907 0.000015447 17 1 0.000161634 -0.000304887 -0.000340311 18 6 -0.000662651 -0.000939303 0.000118854 19 1 0.000958886 -0.000153835 0.000108493 20 1 0.000322826 0.000377961 -0.000086786 21 1 0.000144251 0.000149355 0.000006794 22 1 0.000491952 0.000259248 0.000413251 23 1 -0.000381116 -0.000460695 0.000635094 24 1 -0.000367282 0.000469827 0.000583952 ------------------------------------------------------------------- Cartesian Forces: Max 0.003604778 RMS 0.000832737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535233 RMS 0.000524384 Search for a local minimum. Step number 2 out of a maximum of 127 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= -3.75D-03 DEPred=-3.92D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 5.0454D-01 8.9824D-01 Trust test= 9.56D-01 RLast= 2.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00237 0.00611 Eigenvalues --- 0.00616 0.01194 0.02816 0.02824 0.03567 Eigenvalues --- 0.04335 0.04949 0.04972 0.05257 0.05292 Eigenvalues --- 0.05309 0.05369 0.05409 0.05423 0.05473 Eigenvalues --- 0.06976 0.07083 0.10142 0.13422 0.14048 Eigenvalues --- 0.14578 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16081 Eigenvalues --- 0.22234 0.24968 0.25029 0.27493 0.27998 Eigenvalues --- 0.28286 0.28374 0.30743 0.31201 0.31934 Eigenvalues --- 0.32108 0.32145 0.32170 0.32171 0.32172 Eigenvalues --- 0.32177 0.32188 0.32189 0.32200 0.32227 Eigenvalues --- 0.32291 0.32310 0.32772 0.33540 0.34106 Eigenvalues --- 0.56095 RFO step: Lambda=-7.49599330D-04 EMin= 2.28685994D-03 Quartic linear search produced a step of 0.03569. Iteration 1 RMS(Cart)= 0.04528003 RMS(Int)= 0.00223801 Iteration 2 RMS(Cart)= 0.00232507 RMS(Int)= 0.00002991 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00002955 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91344 -0.00024 0.00001 -0.00086 -0.00085 2.91258 R2 2.07198 -0.00025 -0.00115 -0.00066 -0.00181 2.07016 R3 2.07321 0.00001 -0.00113 0.00018 -0.00096 2.07225 R4 2.07320 -0.00012 -0.00106 -0.00026 -0.00132 2.07189 R5 2.94199 0.00151 0.00062 0.00549 0.00611 2.94810 R6 2.91123 0.00100 -0.00040 0.00370 0.00330 2.91454 R7 2.90771 0.00008 -0.00027 0.00031 0.00003 2.90774 R8 2.87855 -0.00154 0.00071 -0.00514 -0.00443 2.87412 R9 2.07816 -0.00008 -0.00097 -0.00015 -0.00112 2.07704 R10 2.07727 -0.00073 -0.00101 -0.00221 -0.00323 2.07404 R11 2.85513 0.00072 -0.00003 0.00236 0.00233 2.85746 R12 2.53119 0.00010 -0.00038 0.00023 -0.00015 2.53104 R13 2.07054 -0.00041 -0.00123 -0.00117 -0.00240 2.06814 R14 2.07228 0.00001 -0.00109 0.00016 -0.00093 2.07135 R15 2.07569 -0.00005 -0.00106 -0.00002 -0.00108 2.07461 R16 2.05520 0.00020 -0.00091 0.00072 -0.00018 2.05502 R17 2.05369 0.00064 -0.00102 0.00207 0.00105 2.05475 R18 2.07412 -0.00018 -0.00116 -0.00044 -0.00160 2.07252 R19 2.07444 -0.00019 -0.00112 -0.00049 -0.00161 2.07283 R20 2.07282 -0.00006 -0.00114 -0.00007 -0.00121 2.07162 R21 2.06848 0.00048 -0.00130 0.00166 0.00037 2.06885 R22 2.07410 -0.00011 -0.00110 -0.00023 -0.00134 2.07276 R23 2.07378 -0.00013 -0.00113 -0.00028 -0.00141 2.07237 A1 1.94969 -0.00016 0.00011 -0.00055 -0.00044 1.94925 A2 1.93395 -0.00080 -0.00050 -0.00542 -0.00594 1.92801 A3 1.94928 -0.00061 0.00001 -0.00398 -0.00398 1.94530 A4 1.87067 0.00053 0.00029 0.00357 0.00386 1.87453 A5 1.88175 0.00048 0.00003 0.00371 0.00374 1.88548 A6 1.87483 0.00066 0.00010 0.00333 0.00340 1.87823 A7 1.94406 0.00078 0.00004 0.00410 0.00411 1.94816 A8 1.89755 -0.00039 -0.00022 0.00302 0.00278 1.90033 A9 1.90770 -0.00003 0.00044 -0.00078 -0.00037 1.90733 A10 1.87436 -0.00004 -0.00039 0.00035 -0.00003 1.87433 A11 1.94436 -0.00122 0.00002 -0.01442 -0.01438 1.92997 A12 1.89439 0.00093 0.00009 0.00834 0.00841 1.90280 A13 2.06392 -0.00129 0.00075 -0.00871 -0.00806 2.05587 A14 1.87205 0.00062 -0.00160 0.00923 0.00767 1.87971 A15 1.88028 -0.00036 -0.00024 -0.01088 -0.01128 1.86900 A16 1.89109 0.00051 -0.00002 0.00861 0.00863 1.89972 A17 1.89998 0.00025 0.00062 -0.00753 -0.00710 1.89288 A18 1.84467 0.00045 0.00048 0.01193 0.01245 1.85713 A19 2.04917 0.00046 -0.00020 0.00192 0.00172 2.05089 A20 2.12547 -0.00148 0.00033 -0.00613 -0.00580 2.11967 A21 2.10793 0.00102 -0.00013 0.00418 0.00404 2.11197 A22 1.94934 -0.00069 -0.00033 -0.00296 -0.00329 1.94605 A23 1.95346 0.00037 0.00009 0.00163 0.00172 1.95518 A24 1.93563 -0.00034 0.00031 -0.00285 -0.00255 1.93308 A25 1.87942 0.00037 0.00020 0.00354 0.00374 1.88316 A26 1.87988 0.00079 0.00070 0.00634 0.00705 1.88692 A27 1.86206 -0.00045 -0.00098 -0.00544 -0.00643 1.85563 A28 2.12316 0.00014 0.00014 0.00091 0.00105 2.12421 A29 2.12543 0.00002 0.00008 0.00012 0.00019 2.12562 A30 2.03457 -0.00016 -0.00022 -0.00099 -0.00121 2.03335 A31 1.94302 -0.00023 -0.00021 -0.00115 -0.00137 1.94165 A32 1.94376 -0.00017 -0.00005 -0.00124 -0.00129 1.94247 A33 1.93753 -0.00052 -0.00042 -0.00339 -0.00382 1.93371 A34 1.87904 0.00023 0.00006 0.00169 0.00175 1.88079 A35 1.87819 0.00043 0.00049 0.00298 0.00347 1.88166 A36 1.87932 0.00031 0.00017 0.00147 0.00164 1.88096 A37 1.95054 -0.00070 -0.00010 -0.00485 -0.00496 1.94558 A38 1.94575 -0.00063 -0.00001 -0.00536 -0.00539 1.94036 A39 1.92636 0.00014 -0.00047 0.00266 0.00220 1.92856 A40 1.88213 0.00040 -0.00010 -0.00055 -0.00069 1.88145 A41 1.87842 0.00055 0.00063 0.00594 0.00658 1.88500 A42 1.87763 0.00032 0.00008 0.00274 0.00283 1.88046 D1 1.26375 -0.00074 -0.00186 -0.12160 -0.12347 1.14027 D2 -2.95745 -0.00057 -0.00245 -0.11686 -0.11930 -3.07675 D3 -0.89233 0.00030 -0.00222 -0.10551 -0.10773 -1.00006 D4 -2.93492 -0.00071 -0.00176 -0.12109 -0.12287 -3.05779 D5 -0.87293 -0.00055 -0.00236 -0.11634 -0.11869 -0.99163 D6 1.19219 0.00033 -0.00212 -0.10500 -0.10713 1.08506 D7 -0.84541 -0.00083 -0.00198 -0.12319 -0.12517 -0.97058 D8 1.21658 -0.00066 -0.00257 -0.11844 -0.12100 1.09558 D9 -3.00149 0.00022 -0.00234 -0.10710 -0.10943 -3.11092 D10 -1.02062 -0.00027 0.00141 -0.00055 0.00090 -1.01971 D11 1.12212 0.00001 0.00059 0.01253 0.01312 1.13524 D12 3.10083 0.00065 0.00023 0.02555 0.02574 3.12657 D13 -3.09650 -0.00022 0.00190 -0.00679 -0.00484 -3.10135 D14 -0.95377 0.00006 0.00108 0.00628 0.00738 -0.94639 D15 1.02494 0.00071 0.00072 0.01931 0.01999 1.04494 D16 1.11447 -0.00062 0.00202 -0.00890 -0.00685 1.10761 D17 -3.02598 -0.00035 0.00120 0.00417 0.00536 -3.02062 D18 -1.04727 0.00030 0.00084 0.01720 0.01798 -1.02929 D19 -3.11136 -0.00019 0.00000 -0.01765 -0.01764 -3.12900 D20 -1.01409 -0.00016 -0.00010 -0.01712 -0.01722 -1.03130 D21 1.07983 -0.00023 -0.00020 -0.01838 -0.01856 1.06127 D22 -1.00581 0.00050 -0.00030 -0.01084 -0.01115 -1.01696 D23 1.09146 0.00053 -0.00041 -0.01032 -0.01073 1.08073 D24 -3.09781 0.00046 -0.00050 -0.01157 -0.01208 -3.10988 D25 1.09832 -0.00046 -0.00045 -0.02319 -0.02365 1.07467 D26 -3.08760 -0.00043 -0.00056 -0.02266 -0.02323 -3.11082 D27 -0.99368 -0.00050 -0.00065 -0.02391 -0.02458 -1.01825 D28 1.06320 0.00039 0.00068 0.03730 0.03798 1.10118 D29 -3.11222 -0.00002 0.00048 0.02947 0.02997 -3.08224 D30 -1.02656 0.00006 0.00026 0.03120 0.03147 -0.99509 D31 -1.09270 0.00025 0.00031 0.04244 0.04271 -1.04998 D32 1.01507 -0.00016 0.00011 0.03462 0.03471 1.04978 D33 3.10072 -0.00008 -0.00011 0.03634 0.03620 3.13693 D34 3.13029 0.00044 0.00072 0.04531 0.04604 -3.10685 D35 -1.04512 0.00003 0.00052 0.03749 0.03803 -1.00709 D36 1.04053 0.00011 0.00030 0.03921 0.03953 1.08006 D37 1.58414 0.00049 -0.00222 0.01174 0.00948 1.59362 D38 -1.59491 0.00050 -0.00251 0.01096 0.00842 -1.58649 D39 -0.54899 0.00017 -0.00060 -0.00163 -0.00223 -0.55123 D40 2.55514 0.00018 -0.00089 -0.00241 -0.00330 2.55184 D41 -2.54712 -0.00076 -0.00148 -0.01630 -0.01775 -2.56487 D42 0.55701 -0.00075 -0.00176 -0.01708 -0.01881 0.53820 D43 3.01520 0.00026 0.00105 0.03797 0.03903 3.05422 D44 -1.15915 0.00051 0.00115 0.04158 0.04272 -1.11642 D45 0.91812 -0.00004 0.00017 0.03386 0.03403 0.95215 D46 -0.08933 0.00031 0.00133 0.03897 0.04031 -0.04903 D47 2.01951 0.00055 0.00142 0.04258 0.04400 2.06351 D48 -2.18641 0.00000 0.00045 0.03486 0.03531 -2.15110 D49 -3.13070 0.00007 -0.00003 0.00293 0.00290 -3.12780 D50 0.00172 0.00023 -0.00047 0.00877 0.00830 0.01002 D51 -0.02781 0.00007 -0.00033 0.00207 0.00174 -0.02607 D52 3.10461 0.00023 -0.00077 0.00791 0.00714 3.11175 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.229451 0.001800 NO RMS Displacement 0.045298 0.001200 NO Predicted change in Energy=-4.381016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003710 -0.005361 -0.002947 2 6 0 -0.014221 -0.003823 1.538221 3 6 0 1.428988 -0.032942 2.129923 4 6 0 2.328684 -1.198188 1.747899 5 6 0 3.211807 -1.029290 0.532158 6 1 0 3.878624 -1.886748 0.398526 7 1 0 2.627073 -0.910785 -0.387356 8 1 0 3.830312 -0.126816 0.622890 9 6 0 2.373876 -2.316547 2.483519 10 1 0 3.024943 -3.147193 2.221361 11 1 0 1.764608 -2.440409 3.375554 12 1 0 1.925085 0.906213 1.847170 13 1 0 1.329857 -0.014320 3.222814 14 6 0 -0.687231 1.294512 2.028215 15 1 0 -0.709261 1.341814 3.123703 16 1 0 -0.153190 2.181382 1.665673 17 1 0 -1.721123 1.356432 1.669047 18 6 0 -0.828164 -1.210162 2.038100 19 1 0 -0.364949 -2.156765 1.741567 20 1 0 -0.911787 -1.205908 3.131756 21 1 0 -1.843812 -1.185822 1.625172 22 1 0 0.414195 -0.939340 -0.402034 23 1 0 -1.013543 0.101195 -0.398355 24 1 0 0.601808 0.824312 -0.397919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541273 0.000000 3 C 2.565407 1.560068 0.000000 4 C 3.145441 2.638120 1.520918 0.000000 5 C 3.409788 3.531430 2.593068 1.512103 0.000000 6 H 4.326171 4.471974 3.526336 2.167311 1.094411 7 H 2.801713 3.392176 2.922791 2.175075 1.096113 8 H 3.879344 3.953908 2.836603 2.160640 1.097834 9 C 4.140264 3.456196 2.496537 1.339369 2.483338 10 H 4.893517 4.425378 3.500570 2.123103 2.715481 11 H 4.521558 3.532277 2.731325 2.123807 3.488630 12 H 2.818791 2.164375 1.099124 2.145052 2.670409 13 H 3.487733 2.155113 1.097536 2.138825 3.436790 14 C 2.508523 1.542307 2.500172 3.922738 4.779198 15 H 3.478383 2.192618 2.729407 4.192083 5.264315 16 H 2.755133 2.193326 2.760806 4.193799 4.787115 17 H 2.761357 2.186533 3.473610 4.788866 5.596247 18 C 2.511858 1.538712 2.547354 3.170181 4.315314 19 H 2.794240 2.190780 2.807072 2.859120 3.940438 20 H 3.479340 2.188604 2.803346 3.523603 4.877820 21 H 2.730860 2.179928 3.506441 4.174319 5.174791 22 H 1.095484 2.196205 2.874399 2.890412 2.950837 23 H 1.096588 2.181742 3.517974 4.179148 4.471849 24 H 1.096395 2.194068 2.794476 3.417183 3.333614 6 7 8 9 10 6 H 0.000000 7 H 1.771015 0.000000 8 H 1.774833 1.755844 0.000000 9 C 2.606951 3.206587 3.221501 0.000000 10 H 2.374916 3.459079 3.510898 1.087468 0.000000 11 H 3.693007 4.152480 4.146926 1.087325 1.849364 12 H 3.703446 2.964351 2.489157 3.315499 4.216611 13 H 4.240141 3.939511 3.608951 2.633777 3.700151 14 C 5.798563 4.656494 4.939970 4.755778 5.791916 15 H 6.236897 5.341616 5.386897 4.826922 5.908442 16 H 5.866077 4.637487 4.720536 5.223630 6.229208 17 H 6.594665 5.317507 5.840625 5.560860 6.566037 18 C 5.029893 4.232154 4.987770 3.416950 4.316492 19 H 4.459213 3.877754 4.792947 2.842039 3.564059 20 H 5.557169 4.999478 5.472326 3.528359 4.482773 21 H 5.894254 4.910675 5.858476 4.450191 5.282726 22 H 3.679776 2.213111 3.657940 3.750129 4.309620 23 H 5.340434 3.778665 4.955589 5.062142 5.807263 24 H 4.326857 2.666903 3.517092 4.616049 5.339014 11 12 13 14 15 11 H 0.000000 12 H 3.682606 0.000000 13 H 2.469463 1.758997 0.000000 14 C 4.666527 2.647215 2.684912 0.000000 15 H 4.526441 2.959571 2.450903 1.096730 0.000000 16 H 5.287967 2.445040 3.073308 1.096894 1.771988 17 H 5.429410 3.678214 3.688039 1.096252 1.772033 18 C 3.166190 3.477912 2.736904 2.508655 2.775834 19 H 2.699144 3.825864 3.107496 3.478124 3.777420 20 H 2.957453 3.762852 2.540304 2.742321 2.555771 21 H 4.202205 4.316303 3.741264 2.766257 3.149880 22 H 4.283339 3.278380 3.851444 3.479848 4.347026 23 H 5.331066 3.784966 4.314827 2.723734 3.746547 24 H 5.123437 2.607335 3.787224 2.787263 3.793221 16 17 18 19 20 16 H 0.000000 17 H 1.771714 0.000000 18 C 3.478055 2.742441 0.000000 19 H 4.343976 3.766566 1.094786 0.000000 20 H 3.768104 3.059433 1.096857 1.770815 0.000000 21 H 3.768011 2.545591 1.096651 1.772940 1.771685 22 H 3.786323 3.757596 2.751554 2.585384 3.783775 23 H 3.054112 2.520008 2.773144 3.177786 3.765707 24 H 2.582648 3.154601 3.481104 3.794580 4.344119 21 22 23 24 21 H 0.000000 22 H 3.044488 0.000000 23 H 2.537798 1.766681 0.000000 24 H 3.756939 1.773608 1.769818 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.028298 -1.238817 0.951173 2 6 0 -1.084600 -0.014636 0.016437 3 6 0 0.168845 0.059836 -0.909381 4 6 0 1.536165 0.132660 -0.247320 5 6 0 2.251874 -1.171746 0.022392 6 1 0 3.258349 -1.002769 0.417601 7 1 0 1.708956 -1.797751 0.739904 8 1 0 2.341456 -1.763880 -0.897712 9 6 0 2.108637 1.307341 0.046461 10 1 0 3.091515 1.364544 0.508269 11 1 0 1.617111 2.253409 -0.167156 12 1 0 0.143603 -0.813038 -1.576859 13 1 0 0.045151 0.942984 -1.549174 14 6 0 -2.323411 -0.138363 -0.893921 15 1 0 -2.394321 0.709435 -1.586039 16 1 0 -2.287785 -1.056871 -1.492461 17 1 0 -3.243314 -0.162705 -0.298140 18 6 0 -1.209313 1.264919 0.861909 19 1 0 -0.331559 1.410986 1.499693 20 1 0 -1.312453 2.152046 0.225149 21 1 0 -2.093407 1.213181 1.508704 22 1 0 -0.199951 -1.165792 1.664331 23 1 0 -1.954840 -1.320724 1.531961 24 1 0 -0.907909 -2.170224 0.385426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9680761 1.3381885 1.1897160 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.7631008031 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.001362 -0.002085 0.000924 Ang= 0.30 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. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1566. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1553 1538. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1566. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1454 610. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -314.478819189 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000193853 -0.000343407 0.000386809 2 6 -0.000658223 0.000231586 -0.001138104 3 6 0.001007228 -0.000569326 0.000687565 4 6 -0.000237188 0.000561851 -0.000685927 5 6 0.000172417 -0.000404950 0.000210588 6 1 0.000089532 -0.000299983 -0.000061890 7 1 -0.000015818 0.000351861 -0.000038172 8 1 0.000295090 0.000320168 0.000255626 9 6 0.000426950 0.000166691 0.000129826 10 1 0.000072798 -0.000346268 -0.000110836 11 1 0.000118898 0.000058256 0.000276143 12 1 0.000150022 -0.000033827 -0.000085107 13 1 -0.000232611 0.000185733 0.000202013 14 6 0.000247995 -0.000177865 -0.000234891 15 1 -0.000050546 -0.000173787 0.000247533 16 1 0.000222172 0.000056749 -0.000189436 17 1 -0.000442463 0.000057317 -0.000133378 18 6 -0.000382738 -0.000006489 -0.000113827 19 1 -0.000006590 -0.000005182 -0.000199336 20 1 0.000064299 0.000000580 0.000397883 21 1 -0.000293691 0.000019069 0.000024584 22 1 -0.000387846 -0.000056490 0.000128025 23 1 -0.000379719 0.000073829 0.000057675 24 1 0.000413885 0.000333882 -0.000013367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138104 RMS 0.000326652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005300 RMS 0.000354958 Search for a local minimum. Step number 3 out of a maximum of 127 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 2 3 DE= -3.19D-04 DEPred=-4.38D-04 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1744D+00 Trust test= 7.27D-01 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00213 0.00230 0.00230 0.00355 0.00558 Eigenvalues --- 0.00633 0.01213 0.02815 0.02846 0.03623 Eigenvalues --- 0.04571 0.04890 0.04971 0.05260 0.05353 Eigenvalues --- 0.05383 0.05390 0.05438 0.05474 0.05480 Eigenvalues --- 0.06958 0.07088 0.10011 0.13208 0.13613 Eigenvalues --- 0.14671 0.15416 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16038 Eigenvalues --- 0.23114 0.24961 0.25120 0.27285 0.28226 Eigenvalues --- 0.28302 0.28435 0.31096 0.31219 0.31930 Eigenvalues --- 0.32108 0.32145 0.32171 0.32171 0.32176 Eigenvalues --- 0.32177 0.32189 0.32193 0.32205 0.32258 Eigenvalues --- 0.32294 0.32345 0.32669 0.33552 0.33873 Eigenvalues --- 0.56092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.12991229D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00685 -0.00685 Iteration 1 RMS(Cart)= 0.04721374 RMS(Int)= 0.00065168 Iteration 2 RMS(Cart)= 0.00091628 RMS(Int)= 0.00000934 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91258 -0.00057 -0.00001 -0.00192 -0.00193 2.91065 R2 2.07016 -0.00014 -0.00001 -0.00056 -0.00057 2.06960 R3 2.07225 0.00034 -0.00001 0.00094 0.00093 2.07318 R4 2.07189 0.00048 -0.00001 0.00120 0.00119 2.07308 R5 2.94810 0.00201 0.00004 0.00756 0.00760 2.95570 R6 2.91454 -0.00029 0.00002 0.00009 0.00012 2.91465 R7 2.90774 0.00036 0.00000 0.00116 0.00116 2.90890 R8 2.87412 0.00024 -0.00003 -0.00070 -0.00073 2.87339 R9 2.07704 0.00006 -0.00001 0.00012 0.00011 2.07716 R10 2.07404 0.00023 -0.00002 0.00001 -0.00001 2.07403 R11 2.85746 0.00002 0.00002 0.00068 0.00069 2.85815 R12 2.53104 0.00028 -0.00000 0.00049 0.00049 2.53153 R13 2.06814 0.00030 -0.00002 0.00047 0.00046 2.06859 R14 2.07135 0.00008 -0.00001 0.00025 0.00024 2.07159 R15 2.07461 0.00045 -0.00001 0.00118 0.00118 2.07578 R16 2.05502 0.00034 -0.00000 0.00104 0.00104 2.05605 R17 2.05475 0.00015 0.00001 0.00093 0.00094 2.05568 R18 2.07252 0.00024 -0.00001 0.00052 0.00051 2.07303 R19 2.07283 0.00022 -0.00001 0.00044 0.00043 2.07326 R20 2.07162 0.00046 -0.00001 0.00121 0.00120 2.07281 R21 2.06885 0.00006 0.00000 0.00058 0.00059 2.06943 R22 2.07276 0.00039 -0.00001 0.00097 0.00096 2.07372 R23 2.07237 0.00026 -0.00001 0.00062 0.00061 2.07298 A1 1.94925 -0.00005 -0.00000 -0.00043 -0.00043 1.94882 A2 1.92801 -0.00026 -0.00004 -0.00323 -0.00327 1.92474 A3 1.94530 -0.00013 -0.00003 -0.00129 -0.00132 1.94398 A4 1.87453 0.00005 0.00003 0.00031 0.00033 1.87486 A5 1.88548 0.00019 0.00003 0.00278 0.00280 1.88829 A6 1.87823 0.00022 0.00002 0.00213 0.00215 1.88038 A7 1.94816 0.00045 0.00003 0.00620 0.00623 1.95439 A8 1.90033 -0.00009 0.00002 -0.00182 -0.00180 1.89852 A9 1.90733 -0.00027 -0.00000 -0.00082 -0.00083 1.90651 A10 1.87433 -0.00037 -0.00000 -0.00310 -0.00310 1.87123 A11 1.92997 0.00022 -0.00010 -0.00057 -0.00067 1.92930 A12 1.90280 0.00005 0.00006 -0.00005 0.00000 1.90280 A13 2.05587 0.00181 -0.00006 0.00523 0.00517 2.06104 A14 1.87971 -0.00031 0.00005 0.00067 0.00073 1.88044 A15 1.86900 -0.00083 -0.00008 -0.00549 -0.00557 1.86343 A16 1.89972 -0.00089 0.00006 -0.00294 -0.00289 1.89683 A17 1.89288 -0.00011 -0.00005 0.00045 0.00041 1.89329 A18 1.85713 0.00023 0.00009 0.00188 0.00197 1.85909 A19 2.05089 0.00016 0.00001 0.00087 0.00083 2.05171 A20 2.11967 0.00027 -0.00004 -0.00092 -0.00102 2.11866 A21 2.11197 -0.00044 0.00003 -0.00062 -0.00065 2.11133 A22 1.94605 0.00001 -0.00002 -0.00047 -0.00050 1.94555 A23 1.95518 0.00012 0.00001 0.00124 0.00126 1.95643 A24 1.93308 -0.00030 -0.00002 -0.00277 -0.00279 1.93029 A25 1.88316 0.00008 0.00003 0.00219 0.00221 1.88537 A26 1.88692 0.00009 0.00005 0.00180 0.00185 1.88878 A27 1.85563 0.00000 -0.00004 -0.00191 -0.00195 1.85368 A28 2.12421 0.00006 0.00001 0.00058 0.00058 2.12479 A29 2.12562 -0.00000 0.00000 0.00003 0.00003 2.12565 A30 2.03335 -0.00006 -0.00001 -0.00061 -0.00062 2.03273 A31 1.94165 -0.00017 -0.00001 -0.00122 -0.00123 1.94042 A32 1.94247 -0.00026 -0.00001 -0.00164 -0.00165 1.94081 A33 1.93371 0.00012 -0.00003 -0.00025 -0.00028 1.93343 A34 1.88079 0.00023 0.00001 0.00168 0.00169 1.88247 A35 1.88166 0.00001 0.00002 0.00079 0.00081 1.88247 A36 1.88096 0.00008 0.00001 0.00084 0.00085 1.88181 A37 1.94558 -0.00012 -0.00003 -0.00196 -0.00200 1.94358 A38 1.94036 -0.00006 -0.00004 -0.00170 -0.00174 1.93862 A39 1.92856 0.00011 0.00002 0.00130 0.00131 1.92987 A40 1.88145 0.00010 -0.00000 0.00037 0.00036 1.88181 A41 1.88500 -0.00000 0.00005 0.00147 0.00152 1.88652 A42 1.88046 -0.00002 0.00002 0.00067 0.00069 1.88116 D1 1.14027 0.00042 -0.00085 0.00988 0.00904 1.14931 D2 -3.07675 0.00017 -0.00082 0.00864 0.00782 -3.06893 D3 -1.00006 0.00002 -0.00074 0.00702 0.00628 -0.99378 D4 -3.05779 0.00028 -0.00084 0.00784 0.00700 -3.05079 D5 -0.99163 0.00003 -0.00081 0.00659 0.00578 -0.98585 D6 1.08506 -0.00011 -0.00073 0.00498 0.00424 1.08930 D7 -0.97058 0.00030 -0.00086 0.00753 0.00667 -0.96391 D8 1.09558 0.00005 -0.00083 0.00628 0.00545 1.10103 D9 -3.11092 -0.00010 -0.00075 0.00466 0.00391 -3.10700 D10 -1.01971 0.00026 0.00001 0.04600 0.04600 -0.97371 D11 1.13524 0.00012 0.00009 0.04643 0.04652 1.18176 D12 3.12657 -0.00018 0.00018 0.04625 0.04643 -3.11019 D13 -3.10135 0.00034 -0.00003 0.04658 0.04655 -3.05480 D14 -0.94639 0.00020 0.00005 0.04701 0.04706 -0.89933 D15 1.04494 -0.00010 0.00014 0.04683 0.04697 1.09191 D16 1.10761 0.00038 -0.00005 0.04883 0.04878 1.15640 D17 -3.02062 0.00024 0.00004 0.04926 0.04930 -2.97132 D18 -1.02929 -0.00005 0.00012 0.04908 0.04920 -0.98008 D19 -3.12900 -0.00023 -0.00012 -0.01409 -0.01421 3.13997 D20 -1.03130 -0.00023 -0.00012 -0.01390 -0.01402 -1.04533 D21 1.06127 -0.00022 -0.00013 -0.01410 -0.01423 1.04703 D22 -1.01696 0.00004 -0.00008 -0.00950 -0.00958 -1.02654 D23 1.08073 0.00005 -0.00007 -0.00932 -0.00939 1.07134 D24 -3.10988 0.00005 -0.00008 -0.00952 -0.00960 -3.11948 D25 1.07467 0.00011 -0.00016 -0.01200 -0.01216 1.06250 D26 -3.11082 0.00012 -0.00016 -0.01182 -0.01198 -3.12280 D27 -1.01825 0.00012 -0.00017 -0.01202 -0.01219 -1.03044 D28 1.10118 0.00017 0.00026 -0.01216 -0.01190 1.08928 D29 -3.08224 0.00017 0.00021 -0.01419 -0.01398 -3.09622 D30 -0.99509 0.00018 0.00022 -0.01359 -0.01338 -1.00847 D31 -1.04998 -0.00036 0.00029 -0.01903 -0.01874 -1.06872 D32 1.04978 -0.00036 0.00024 -0.02106 -0.02082 1.02896 D33 3.13693 -0.00035 0.00025 -0.02046 -0.02021 3.11671 D34 -3.10685 -0.00006 0.00032 -0.01488 -0.01457 -3.12142 D35 -1.00709 -0.00006 0.00026 -0.01691 -0.01664 -1.02373 D36 1.08006 -0.00005 0.00027 -0.01631 -0.01604 1.06402 D37 1.59362 0.00029 0.00006 0.02748 0.02754 1.62116 D38 -1.58649 0.00000 0.00006 0.00792 0.00797 -1.57852 D39 -0.55123 0.00012 -0.00002 0.02515 0.02514 -0.52609 D40 2.55184 -0.00017 -0.00002 0.00560 0.00558 2.55742 D41 -2.56487 0.00038 -0.00012 0.02425 0.02413 -2.54074 D42 0.53820 0.00010 -0.00013 0.00469 0.00456 0.54277 D43 3.05422 -0.00003 0.00027 0.02547 0.02573 3.07995 D44 -1.11642 0.00017 0.00029 0.02882 0.02911 -1.08731 D45 0.95215 0.00005 0.00023 0.02538 0.02561 0.97776 D46 -0.04903 0.00023 0.00028 0.04494 0.04522 -0.00381 D47 2.06351 0.00043 0.00030 0.04829 0.04860 2.11211 D48 -2.15110 0.00032 0.00024 0.04485 0.04510 -2.10601 D49 -3.12780 0.00001 0.00002 0.00695 0.00696 -3.12083 D50 0.01002 -0.00009 0.00006 0.00540 0.00545 0.01547 D51 -0.02607 -0.00027 0.00001 -0.01325 -0.01323 -0.03930 D52 3.11175 -0.00037 0.00005 -0.01480 -0.01475 3.09700 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.193824 0.001800 NO RMS Displacement 0.047163 0.001200 NO Predicted change in Energy=-1.102998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015557 -0.047290 -0.000049 2 6 0 -0.023612 -0.012976 1.539799 3 6 0 1.422872 -0.049551 2.133706 4 6 0 2.332636 -1.199947 1.732532 5 6 0 3.245921 -0.988554 0.545609 6 1 0 3.898335 -1.852402 0.383166 7 1 0 2.685359 -0.808218 -0.379049 8 1 0 3.878987 -0.103877 0.697864 9 6 0 2.376186 -2.335275 2.442272 10 1 0 3.038886 -3.154570 2.171414 11 1 0 1.754699 -2.485107 3.322417 12 1 0 1.916337 0.897200 1.872250 13 1 0 1.316583 -0.054778 3.226065 14 6 0 -0.674235 1.306294 2.003605 15 1 0 -0.701841 1.371142 3.098338 16 1 0 -0.119394 2.175476 1.628974 17 1 0 -1.704924 1.382116 1.636061 18 6 0 -0.854840 -1.195547 2.069049 19 1 0 -0.413972 -2.154820 1.778077 20 1 0 -0.919009 -1.173899 3.164323 21 1 0 -1.876963 -1.156244 1.672730 22 1 0 0.370841 -0.998543 -0.381152 23 1 0 -1.034583 0.072534 -0.388398 24 1 0 0.597575 0.762276 -0.414942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540252 0.000000 3 C 2.573324 1.564090 0.000000 4 C 3.137589 2.645363 1.520533 0.000000 5 C 3.438162 3.553872 2.593701 1.512469 0.000000 6 H 4.327105 4.483632 3.527404 2.167464 1.094653 7 H 2.831536 3.413636 2.912625 2.176382 1.096241 8 H 3.956988 3.993419 2.845539 2.159424 1.098457 9 C 4.113422 3.459271 2.495707 1.339626 2.483430 10 H 4.868271 4.432543 3.500580 2.124137 2.716198 11 H 4.485036 3.528675 2.730399 2.124472 3.489137 12 H 2.851277 2.168489 1.099183 2.142627 2.661548 13 H 3.490339 2.154382 1.097530 2.138788 3.432073 14 C 2.506128 1.542369 2.500620 3.923773 4.770713 15 H 3.476052 2.191991 2.731903 4.205232 5.260172 16 H 2.757751 2.192362 2.753922 4.173327 4.744482 17 H 2.752094 2.186861 3.475692 4.793563 5.596430 18 C 2.510789 1.539325 2.550581 3.205194 4.379493 19 H 2.786064 2.190126 2.816492 2.908214 4.034101 20 H 3.478323 2.188277 2.794770 3.553012 4.923277 21 H 2.737298 2.181660 3.510866 4.210250 5.248091 22 H 1.095183 2.194764 2.886497 2.890824 3.020773 23 H 1.097081 2.178834 3.523493 4.178003 4.507881 24 H 1.097025 2.192693 2.799247 3.387093 3.316896 6 7 8 9 10 6 H 0.000000 7 H 1.772739 0.000000 8 H 1.776724 1.755160 0.000000 9 C 2.605767 3.222940 3.206323 0.000000 10 H 2.373210 3.483563 3.490537 1.088016 0.000000 11 H 3.692518 4.168805 4.131723 1.087819 1.849898 12 H 3.702161 2.927147 2.496665 3.314404 4.215026 13 H 4.240162 3.929130 3.600018 2.633962 3.699638 14 C 5.788919 4.629802 4.942203 4.770589 5.806439 15 H 6.238992 5.321180 5.377913 4.862324 5.944265 16 H 5.823915 4.560836 4.695687 5.218836 6.219193 17 H 6.590020 5.304038 5.853926 5.578927 6.585731 18 C 5.085896 4.321599 5.047872 3.446419 4.359971 19 H 4.542381 4.009037 4.878804 2.873795 3.616136 20 H 5.603749 5.067611 5.499921 3.567697 4.535841 21 H 5.958328 5.014549 5.932015 4.480132 5.329874 22 H 3.708972 2.322331 3.777802 3.712140 4.275805 23 H 5.351109 3.822797 5.035301 5.044163 5.793098 24 H 4.285853 2.612772 3.571585 4.574051 5.290644 11 12 13 14 15 11 H 0.000000 12 H 3.683627 0.000000 13 H 2.471382 1.760335 0.000000 14 C 4.691877 2.625961 2.703753 0.000000 15 H 4.577714 2.929636 2.474590 1.096999 0.000000 16 H 5.301039 2.416066 3.096250 1.097121 1.773479 17 H 5.456025 3.661210 3.704360 1.096886 1.773288 18 C 3.169163 3.478181 2.712032 2.509205 2.769609 19 H 2.682761 3.841098 3.082477 3.478206 3.776025 20 H 2.982109 3.741402 2.500823 2.749280 2.555142 21 H 4.204321 4.318051 3.718173 2.760458 3.130647 22 H 4.223904 3.325691 3.846704 3.477287 4.344296 23 H 5.300167 3.807694 4.313761 2.715455 3.735563 24 H 5.084514 2.643593 3.800195 2.786185 3.795041 16 17 18 19 20 16 H 0.000000 17 H 1.772957 0.000000 18 C 3.478267 2.748539 0.000000 19 H 4.342865 3.767843 1.095096 0.000000 20 H 3.770278 3.080010 1.097366 1.771708 0.000000 21 H 3.767137 2.544447 1.096972 1.774429 1.772805 22 H 3.788844 3.747731 2.746743 2.572000 3.776885 23 H 3.054460 2.502558 2.771170 3.168577 3.766800 24 H 2.586267 3.145206 3.480344 3.787085 4.342804 21 22 23 24 21 H 0.000000 22 H 3.048922 0.000000 23 H 2.543177 1.767053 0.000000 24 H 3.763300 1.775678 1.772114 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.017097 -1.182826 1.020431 2 6 0 -1.088598 -0.016538 0.016920 3 6 0 0.175819 0.043565 -0.901785 4 6 0 1.540512 0.129619 -0.236784 5 6 0 2.273955 -1.166829 0.025605 6 1 0 3.267522 -0.986655 0.448250 7 1 0 1.725156 -1.818799 0.715169 8 1 0 2.394988 -1.737551 -0.905112 9 6 0 2.105749 1.310816 0.045841 10 1 0 3.090130 1.379254 0.504196 11 1 0 1.607286 2.252143 -0.175039 12 1 0 0.157577 -0.840314 -1.554953 13 1 0 0.051431 0.916818 -1.554877 14 6 0 -2.310270 -0.225629 -0.901066 15 1 0 -2.399809 0.586741 -1.632808 16 1 0 -2.233788 -1.169911 -1.454379 17 1 0 -3.237027 -0.254097 -0.315005 18 6 0 -1.260032 1.305255 0.786982 19 1 0 -0.401340 1.502149 1.437456 20 1 0 -1.360669 2.153254 0.097793 21 1 0 -2.160737 1.273048 1.412315 22 1 0 -0.207126 -1.044074 1.744394 23 1 0 -1.954292 -1.255774 1.586055 24 1 0 -0.859539 -2.140831 0.509681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9672701 1.3296066 1.1835474 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.2649515003 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.018608 0.002727 -0.004870 Ang= 2.23 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. Inv3: Mode=1 IEnd= 7432428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1572. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1551 519. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1572. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1572 1563. Error on total polarization charges = 0.00980 SCF Done: E(RB3LYP) = -314.478893694 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000215026 0.000171654 0.000423511 2 6 0.000139320 0.000507474 -0.000400182 3 6 -0.000508501 -0.000402857 -0.000231448 4 6 0.000331041 0.000208835 0.000283817 5 6 -0.000651170 -0.000146259 0.000086239 6 1 0.000069099 0.000016655 -0.000117859 7 1 -0.000362404 0.000163103 -0.000092918 8 1 0.000242989 -0.000055168 0.000272224 9 6 0.000081445 -0.000302636 -0.000042775 10 1 -0.000158460 -0.000058265 -0.000077936 11 1 0.000206263 0.000058252 -0.000073672 12 1 -0.000087654 -0.000092334 -0.000108770 13 1 0.000081028 0.000523575 0.000166841 14 6 0.000017034 -0.000388199 -0.000028613 15 1 -0.000034960 0.000092089 0.000090820 16 1 -0.000030809 -0.000000020 -0.000055387 17 1 -0.000096513 0.000050564 0.000148718 18 6 0.000337503 0.000140292 0.000225894 19 1 -0.000116371 -0.000085782 -0.000127294 20 1 -0.000096218 -0.000060935 0.000032678 21 1 0.000028103 -0.000110108 -0.000054481 22 1 0.000320830 -0.000267748 -0.000071256 23 1 0.000068929 0.000090974 -0.000085056 24 1 0.000004452 -0.000053155 -0.000163093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651170 RMS 0.000216868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528815 RMS 0.000283422 Search for a local minimum. Step number 4 out of a maximum of 127 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 2 3 4 DE= -7.45D-05 DEPred=-1.10D-04 R= 6.75D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4270D+00 5.6784D-01 Trust test= 6.75D-01 RLast= 1.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00230 0.00244 0.00347 0.00434 Eigenvalues --- 0.00661 0.01422 0.02812 0.02828 0.03889 Eigenvalues --- 0.04615 0.04950 0.05024 0.05303 0.05368 Eigenvalues --- 0.05399 0.05432 0.05448 0.05481 0.05518 Eigenvalues --- 0.06911 0.07120 0.10013 0.13349 0.14136 Eigenvalues --- 0.14809 0.15463 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16030 0.16170 Eigenvalues --- 0.24225 0.25088 0.25936 0.28029 0.28266 Eigenvalues --- 0.28352 0.29690 0.30986 0.31636 0.31907 Eigenvalues --- 0.32108 0.32141 0.32150 0.32171 0.32174 Eigenvalues --- 0.32177 0.32187 0.32192 0.32199 0.32284 Eigenvalues --- 0.32294 0.32594 0.33303 0.33554 0.34151 Eigenvalues --- 0.56065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.22285531D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11091 -0.02985 -0.08106 Iteration 1 RMS(Cart)= 0.01349383 RMS(Int)= 0.00015409 Iteration 2 RMS(Cart)= 0.00017015 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91065 -0.00010 -0.00028 -0.00062 -0.00090 2.90975 R2 2.06960 0.00037 -0.00021 0.00083 0.00062 2.07022 R3 2.07318 -0.00002 0.00003 0.00026 0.00029 2.07347 R4 2.07308 0.00002 0.00003 0.00044 0.00047 2.07354 R5 2.95570 -0.00067 0.00134 -0.00040 0.00094 2.95665 R6 2.91465 -0.00010 0.00028 -0.00041 -0.00013 2.91453 R7 2.90890 0.00003 0.00013 0.00035 0.00048 2.90938 R8 2.87339 -0.00012 -0.00044 -0.00020 -0.00064 2.87275 R9 2.07716 -0.00009 -0.00008 -0.00006 -0.00014 2.07701 R10 2.07403 0.00016 -0.00026 0.00057 0.00031 2.07434 R11 2.85815 -0.00054 0.00027 -0.00119 -0.00093 2.85723 R12 2.53153 0.00016 0.00004 0.00033 0.00037 2.53190 R13 2.06859 0.00005 -0.00014 0.00040 0.00026 2.06885 R14 2.07159 0.00029 -0.00005 0.00078 0.00073 2.07233 R15 2.07578 0.00013 0.00004 0.00066 0.00070 2.07649 R16 2.05605 -0.00003 0.00010 0.00021 0.00031 2.05636 R17 2.05568 -0.00019 0.00019 -0.00019 -0.00000 2.05568 R18 2.07303 0.00010 -0.00007 0.00047 0.00040 2.07343 R19 2.07326 0.00000 -0.00008 0.00025 0.00017 2.07342 R20 2.07281 0.00004 0.00004 0.00048 0.00052 2.07333 R21 2.06943 0.00006 0.00009 0.00030 0.00040 2.06983 R22 2.07372 0.00004 -0.00000 0.00042 0.00042 2.07414 R23 2.07298 -0.00001 -0.00005 0.00025 0.00020 2.07318 A1 1.94882 -0.00016 -0.00008 -0.00084 -0.00092 1.94790 A2 1.92474 0.00015 -0.00084 0.00064 -0.00020 1.92454 A3 1.94398 0.00020 -0.00047 0.00058 0.00011 1.94409 A4 1.87486 0.00007 0.00035 0.00057 0.00091 1.87578 A5 1.88829 -0.00011 0.00061 -0.00069 -0.00007 1.88822 A6 1.88038 -0.00016 0.00051 -0.00027 0.00024 1.88062 A7 1.95439 -0.00050 0.00102 -0.00271 -0.00169 1.95270 A8 1.89852 0.00022 0.00003 0.00174 0.00176 1.90029 A9 1.90651 0.00019 -0.00012 0.00010 -0.00002 1.90648 A10 1.87123 0.00028 -0.00035 0.00136 0.00101 1.87224 A11 1.92930 0.00002 -0.00124 -0.00032 -0.00156 1.92774 A12 1.90280 -0.00021 0.00068 -0.00006 0.00062 1.90342 A13 2.06104 -0.00153 -0.00008 -0.00335 -0.00345 2.05759 A14 1.88044 0.00019 0.00070 -0.00256 -0.00187 1.87857 A15 1.86343 0.00062 -0.00153 0.00376 0.00222 1.86565 A16 1.89683 0.00045 0.00038 -0.00222 -0.00185 1.89498 A17 1.89329 0.00064 -0.00053 0.00542 0.00488 1.89817 A18 1.85909 -0.00029 0.00123 -0.00081 0.00043 1.85952 A19 2.05171 -0.00105 0.00023 -0.00261 -0.00240 2.04931 A20 2.11866 0.00093 -0.00058 0.00296 0.00236 2.12102 A21 2.11133 0.00013 0.00026 0.00023 0.00047 2.11180 A22 1.94555 0.00027 -0.00032 0.00133 0.00101 1.94656 A23 1.95643 -0.00033 0.00028 -0.00114 -0.00086 1.95557 A24 1.93029 -0.00019 -0.00052 -0.00148 -0.00200 1.92829 A25 1.88537 0.00011 0.00055 0.00104 0.00158 1.88696 A26 1.88878 -0.00010 0.00078 -0.00073 0.00005 1.88883 A27 1.85368 0.00025 -0.00074 0.00101 0.00027 1.85395 A28 2.12479 0.00002 0.00015 0.00015 0.00030 2.12509 A29 2.12565 0.00001 0.00002 0.00003 0.00005 2.12570 A30 2.03273 -0.00003 -0.00017 -0.00018 -0.00035 2.03239 A31 1.94042 0.00010 -0.00025 0.00020 -0.00005 1.94037 A32 1.94081 -0.00005 -0.00029 -0.00043 -0.00072 1.94009 A33 1.93343 0.00015 -0.00034 0.00084 0.00050 1.93393 A34 1.88247 -0.00003 0.00033 0.00014 0.00047 1.88295 A35 1.88247 -0.00015 0.00037 -0.00079 -0.00042 1.88205 A36 1.88181 -0.00004 0.00023 0.00001 0.00023 1.88204 A37 1.94358 0.00005 -0.00062 -0.00002 -0.00064 1.94294 A38 1.93862 0.00016 -0.00063 0.00102 0.00039 1.93901 A39 1.92987 0.00001 0.00032 -0.00005 0.00028 1.93015 A40 1.88181 -0.00003 -0.00002 0.00051 0.00049 1.88229 A41 1.88652 -0.00014 0.00070 -0.00139 -0.00068 1.88584 A42 1.88116 -0.00007 0.00031 -0.00013 0.00018 1.88134 D1 1.14931 -0.00020 -0.00901 0.00242 -0.00659 1.14272 D2 -3.06893 -0.00001 -0.00880 0.00358 -0.00523 -3.07416 D3 -0.99378 -0.00002 -0.00804 0.00458 -0.00346 -0.99724 D4 -3.05079 -0.00012 -0.00918 0.00301 -0.00617 -3.05696 D5 -0.98585 0.00007 -0.00898 0.00417 -0.00481 -0.99066 D6 1.08930 0.00006 -0.00821 0.00518 -0.00304 1.08627 D7 -0.96391 -0.00009 -0.00941 0.00348 -0.00593 -0.96984 D8 1.10103 0.00010 -0.00920 0.00463 -0.00457 1.09646 D9 -3.10700 0.00009 -0.00844 0.00564 -0.00280 -3.10980 D10 -0.97371 0.00024 0.00518 -0.00120 0.00397 -0.96974 D11 1.18176 -0.00012 0.00622 -0.00886 -0.00263 1.17913 D12 -3.11019 -0.00006 0.00724 -0.00917 -0.00194 -3.11213 D13 -3.05480 0.00008 0.00477 -0.00262 0.00215 -3.05265 D14 -0.89933 -0.00028 0.00582 -0.01027 -0.00445 -0.90378 D15 1.09191 -0.00022 0.00683 -0.01059 -0.00376 1.08814 D16 1.15640 0.00015 0.00485 -0.00318 0.00167 1.15807 D17 -2.97132 -0.00021 0.00590 -0.01083 -0.00493 -2.97625 D18 -0.98008 -0.00015 0.00691 -0.01115 -0.00424 -0.98433 D19 3.13997 0.00022 -0.00301 0.01165 0.00865 -3.13456 D20 -1.04533 0.00022 -0.00295 0.01168 0.00873 -1.03660 D21 1.04703 0.00024 -0.00308 0.01196 0.00887 1.05591 D22 -1.02654 -0.00009 -0.00197 0.01019 0.00822 -1.01832 D23 1.07134 -0.00009 -0.00191 0.01021 0.00830 1.07964 D24 -3.11948 -0.00007 -0.00204 0.01049 0.00845 -3.11103 D25 1.06250 -0.00002 -0.00327 0.01055 0.00728 1.06978 D26 -3.12280 -0.00002 -0.00321 0.01057 0.00736 -3.11544 D27 -1.03044 -0.00000 -0.00334 0.01085 0.00751 -1.02293 D28 1.08928 -0.00033 0.00176 -0.00977 -0.00801 1.08127 D29 -3.09622 -0.00023 0.00088 -0.00844 -0.00756 -3.10379 D30 -1.00847 -0.00020 0.00107 -0.00798 -0.00691 -1.01538 D31 -1.06872 0.00016 0.00138 -0.00621 -0.00483 -1.07355 D32 1.02896 0.00026 0.00050 -0.00489 -0.00438 1.02458 D33 3.11671 0.00029 0.00069 -0.00442 -0.00373 3.11298 D34 -3.12142 -0.00007 0.00212 -0.00764 -0.00553 -3.12694 D35 -1.02373 0.00003 0.00124 -0.00632 -0.00508 -1.02881 D36 1.06402 0.00006 0.00143 -0.00585 -0.00442 1.05959 D37 1.62116 -0.00050 0.00382 -0.01951 -0.01569 1.60547 D38 -1.57852 -0.00023 0.00157 -0.00805 -0.00648 -1.58500 D39 -0.52609 0.00000 0.00261 -0.01162 -0.00902 -0.53511 D40 2.55742 0.00027 0.00035 -0.00016 0.00019 2.55761 D41 -2.54074 -0.00024 0.00124 -0.01237 -0.01114 -2.55188 D42 0.54277 0.00003 -0.00102 -0.00092 -0.00193 0.54083 D43 3.07995 0.00025 0.00602 0.02791 0.03392 3.11387 D44 -1.08731 0.00034 0.00669 0.02939 0.03608 -1.05124 D45 0.97776 0.00032 0.00560 0.02894 0.03454 1.01230 D46 -0.00381 -0.00005 0.00828 0.01641 0.02470 0.02088 D47 2.11211 0.00004 0.00896 0.01789 0.02685 2.13896 D48 -2.10601 0.00002 0.00786 0.01744 0.02531 -2.08069 D49 -3.12083 -0.00028 0.00101 -0.01060 -0.00960 -3.13043 D50 0.01547 -0.00023 0.00128 -0.01012 -0.00885 0.00662 D51 -0.03930 -0.00004 -0.00133 0.00116 -0.00016 -0.03946 D52 3.09700 0.00001 -0.00106 0.00164 0.00059 3.09759 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.066699 0.001800 NO RMS Displacement 0.013503 0.001200 NO Predicted change in Energy=-4.133603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003970 -0.049073 0.001200 2 6 0 -0.021548 -0.012158 1.540433 3 6 0 1.422703 -0.047907 2.141100 4 6 0 2.331923 -1.197912 1.738855 5 6 0 3.232123 -0.988003 0.542337 6 1 0 3.863039 -1.863052 0.355800 7 1 0 2.661481 -0.778296 -0.370344 8 1 0 3.886834 -0.119955 0.701305 9 6 0 2.379678 -2.334058 2.447384 10 1 0 3.036591 -3.155628 2.168771 11 1 0 1.767111 -2.482800 3.333941 12 1 0 1.916647 0.897781 1.877031 13 1 0 1.313949 -0.049349 3.233393 14 6 0 -0.676339 1.306268 2.000539 15 1 0 -0.701976 1.375123 3.095286 16 1 0 -0.125126 2.175758 1.621042 17 1 0 -1.708440 1.377089 1.635146 18 6 0 -0.852509 -1.196579 2.066694 19 1 0 -0.410730 -2.154785 1.772811 20 1 0 -0.917281 -1.177915 3.162211 21 1 0 -1.874503 -1.157443 1.669732 22 1 0 0.391173 -0.999048 -0.375043 23 1 0 -1.021560 0.063873 -0.393358 24 1 0 0.607019 0.763508 -0.411608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539776 0.000000 3 C 2.571880 1.564590 0.000000 4 C 3.129804 2.642765 1.520195 0.000000 5 C 3.412729 3.540459 2.591106 1.511979 0.000000 6 H 4.286027 4.463092 3.526654 2.167850 1.094788 7 H 2.788269 3.381817 2.894027 2.175640 1.096629 8 H 3.953926 3.998901 2.854846 2.157835 1.098829 9 C 4.109349 3.461165 2.497218 1.339822 2.483492 10 H 4.857372 4.430398 3.501904 2.124626 2.717005 11 H 4.490759 3.538368 2.733165 2.124676 3.489088 12 H 2.846759 2.167461 1.099108 2.140905 2.658584 13 H 3.490556 2.156629 1.097694 2.142220 3.435440 14 C 2.507266 1.542302 2.501904 3.922886 4.760894 15 H 3.476912 2.192054 2.729422 4.202970 5.251577 16 H 2.754712 2.191849 2.758790 4.175238 4.737522 17 H 2.758429 2.187369 3.477163 4.792277 5.585433 18 C 2.510588 1.539578 2.549818 3.201263 4.364790 19 H 2.781741 2.190048 2.817099 2.904979 4.018187 20 H 3.478564 2.188947 2.791972 3.547346 4.910943 21 H 2.740689 2.182163 3.510673 4.207188 5.232338 22 H 1.095513 2.193932 2.880920 2.876564 2.985415 23 H 1.097234 2.178382 3.522839 4.169446 4.480601 24 H 1.097272 2.192538 2.800010 3.383335 3.296813 6 7 8 9 10 6 H 0.000000 7 H 1.774182 0.000000 8 H 1.777168 1.755943 0.000000 9 C 2.607093 3.231006 3.197274 0.000000 10 H 2.375002 3.498502 3.477309 1.088181 0.000000 11 H 3.694094 4.174561 4.123958 1.087817 1.849838 12 H 3.704697 2.900811 2.509931 3.314284 4.215389 13 H 4.250638 3.915882 3.610567 2.640735 3.708083 14 C 5.775440 4.594295 4.954258 4.773980 5.807122 15 H 6.231367 5.287784 5.387354 4.865634 5.946682 16 H 5.815349 4.522968 4.712965 5.224493 6.222551 17 H 6.570892 5.269145 5.866881 5.580775 6.583738 18 C 5.060410 4.296772 5.048246 3.447581 4.355846 19 H 4.511999 3.990779 4.874189 2.876380 3.611440 20 H 5.585411 5.044421 5.500442 3.566172 4.531156 21 H 5.928211 4.988067 5.933568 4.481876 5.325469 22 H 3.651642 2.281020 3.761778 3.701688 4.256767 23 H 5.304110 3.778170 5.032337 5.038680 5.779124 24 H 4.253164 2.568984 3.574391 4.572863 5.284014 11 12 13 14 15 11 H 0.000000 12 H 3.684192 0.000000 13 H 2.477326 1.760687 0.000000 14 C 4.701643 2.627868 2.705341 0.000000 15 H 4.586602 2.927318 2.472276 1.097210 0.000000 16 H 5.311944 2.422312 3.101889 1.097208 1.774026 17 H 5.464806 3.664628 3.704586 1.097161 1.773410 18 C 3.181618 3.477145 2.714933 2.509911 2.773863 19 H 2.699577 3.840013 3.088799 3.478692 3.780743 20 H 2.989679 3.740501 2.501422 2.752943 2.562974 21 H 4.217525 4.317376 3.720098 2.759511 3.133834 22 H 4.225079 3.316152 3.843729 3.478139 4.344519 23 H 5.306127 3.805670 4.315176 2.719093 3.740608 24 H 5.090528 2.640269 3.800858 2.785687 3.792868 16 17 18 19 20 16 H 0.000000 17 H 1.773402 0.000000 18 C 3.478556 2.746383 0.000000 19 H 4.342603 3.765254 1.095306 0.000000 20 H 3.774895 3.079920 1.097588 1.772372 0.000000 21 H 3.764694 2.540202 1.097078 1.774245 1.773185 22 H 3.785540 3.754365 2.747334 2.567499 3.775740 23 H 3.053107 2.512204 2.769327 3.160354 3.767622 24 H 2.581115 3.150720 3.480539 3.784698 4.343363 21 22 23 24 21 H 0.000000 22 H 3.056056 0.000000 23 H 2.544693 1.768035 0.000000 24 H 3.765632 1.776100 1.772595 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.007678 -1.187839 1.011985 2 6 0 -1.087252 -0.015373 0.017048 3 6 0 0.173805 0.052215 -0.906591 4 6 0 1.538720 0.130972 -0.241913 5 6 0 2.259218 -1.171194 0.025156 6 1 0 3.240979 -1.001421 0.478900 7 1 0 1.686286 -1.830067 0.688655 8 1 0 2.404864 -1.728938 -0.910330 9 6 0 2.110888 1.307777 0.045968 10 1 0 3.092160 1.368677 0.512375 11 1 0 1.621297 2.253074 -0.177773 12 1 0 0.154016 -0.829750 -1.562171 13 1 0 0.046645 0.927651 -1.556494 14 6 0 -2.313419 -0.218218 -0.896224 15 1 0 -2.402178 0.595330 -1.627067 16 1 0 -2.242700 -1.162642 -1.450235 17 1 0 -3.238512 -0.242863 -0.306854 18 6 0 -1.253843 1.301403 0.797207 19 1 0 -0.393707 1.489937 1.448602 20 1 0 -1.352440 2.155259 0.114631 21 1 0 -2.153768 1.267421 1.423753 22 1 0 -0.189807 -1.054106 1.728469 23 1 0 -1.939673 -1.263045 1.586137 24 1 0 -0.856097 -2.142978 0.493583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9663918 1.3336326 1.1866812 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.4667683217 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002527 -0.000748 0.000932 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1540. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1386 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1540. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1130 955. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478937762 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000048799 0.000172697 0.000181595 2 6 0.000288651 0.000056510 0.000161608 3 6 -0.000301280 -0.000009342 -0.000459468 4 6 -0.000269814 -0.000416510 0.000167047 5 6 -0.000367220 0.000119246 -0.000115945 6 1 0.000069130 0.000129199 -0.000059064 7 1 0.000150816 -0.000021433 0.000255924 8 1 0.000197925 -0.000157469 0.000099928 9 6 0.000057448 -0.000080343 -0.000033497 10 1 -0.000095438 0.000125497 0.000005600 11 1 0.000128615 0.000063032 -0.000096481 12 1 -0.000027247 0.000115307 0.000071284 13 1 0.000123796 0.000253049 0.000013357 14 6 -0.000005783 -0.000383924 -0.000051330 15 1 -0.000033083 0.000079118 -0.000054661 16 1 -0.000073550 -0.000001478 0.000048940 17 1 0.000102044 0.000033887 0.000115065 18 6 0.000255961 0.000091955 0.000160662 19 1 -0.000132287 0.000026064 0.000029362 20 1 -0.000090341 -0.000049264 -0.000133116 21 1 0.000075679 -0.000067549 -0.000024730 22 1 -0.000047342 0.000000786 -0.000058749 23 1 0.000166911 0.000084674 -0.000107741 24 1 -0.000124791 -0.000163707 -0.000115591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459468 RMS 0.000154895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368233 RMS 0.000101883 Search for a local minimum. Step number 5 out of a maximum of 127 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 2 3 4 5 DE= -4.41D-05 DEPred=-4.13D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 1.4270D+00 2.6158D-01 Trust test= 1.07D+00 RLast= 8.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00231 0.00241 0.00297 0.00373 Eigenvalues --- 0.00759 0.01515 0.02792 0.02825 0.04212 Eigenvalues --- 0.04617 0.04946 0.05106 0.05306 0.05386 Eigenvalues --- 0.05402 0.05445 0.05462 0.05503 0.05664 Eigenvalues --- 0.06887 0.07214 0.09993 0.13340 0.14115 Eigenvalues --- 0.14817 0.15732 0.15947 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16075 0.16319 Eigenvalues --- 0.24197 0.25104 0.25703 0.27898 0.28285 Eigenvalues --- 0.28396 0.29268 0.31159 0.31466 0.31955 Eigenvalues --- 0.32108 0.32139 0.32152 0.32173 0.32174 Eigenvalues --- 0.32185 0.32191 0.32195 0.32221 0.32286 Eigenvalues --- 0.32466 0.32757 0.33328 0.33558 0.34392 Eigenvalues --- 0.56242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.26459979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92997 -0.90982 0.00158 -0.02172 Iteration 1 RMS(Cart)= 0.01770709 RMS(Int)= 0.00031283 Iteration 2 RMS(Cart)= 0.00033150 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90975 0.00010 -0.00089 0.00028 -0.00062 2.90914 R2 2.07022 0.00000 0.00053 -0.00071 -0.00018 2.07004 R3 2.07347 -0.00011 0.00027 -0.00065 -0.00039 2.07308 R4 2.07354 -0.00015 0.00043 -0.00078 -0.00035 2.07319 R5 2.95665 -0.00037 0.00116 0.00009 0.00125 2.95790 R6 2.91453 -0.00021 -0.00004 -0.00077 -0.00082 2.91371 R7 2.90938 -0.00005 0.00047 -0.00021 0.00026 2.90964 R8 2.87275 0.00004 -0.00070 0.00031 -0.00040 2.87236 R9 2.07701 0.00007 -0.00015 -0.00003 -0.00018 2.07683 R10 2.07434 0.00000 0.00022 -0.00051 -0.00029 2.07405 R11 2.85723 -0.00010 -0.00080 0.00015 -0.00065 2.85657 R12 2.53190 -0.00015 0.00035 -0.00045 -0.00010 2.53180 R13 2.06885 -0.00005 0.00019 -0.00063 -0.00043 2.06842 R14 2.07233 -0.00030 0.00067 -0.00155 -0.00088 2.07145 R15 2.07649 0.00001 0.00065 -0.00034 0.00032 2.07680 R16 2.05636 -0.00015 0.00031 -0.00068 -0.00038 2.05599 R17 2.05568 -0.00016 0.00004 -0.00062 -0.00058 2.05510 R18 2.07343 -0.00005 0.00034 -0.00060 -0.00026 2.07317 R19 2.07342 -0.00006 0.00013 -0.00055 -0.00042 2.07300 R20 2.07333 -0.00013 0.00048 -0.00077 -0.00029 2.07304 R21 2.06983 -0.00008 0.00039 -0.00069 -0.00030 2.06953 R22 2.07414 -0.00013 0.00038 -0.00077 -0.00038 2.07376 R23 2.07318 -0.00006 0.00017 -0.00055 -0.00039 2.07279 A1 1.94790 0.00002 -0.00088 0.00043 -0.00045 1.94745 A2 1.92454 0.00016 -0.00038 0.00014 -0.00024 1.92430 A3 1.94409 0.00021 -0.00001 0.00101 0.00100 1.94509 A4 1.87578 -0.00009 0.00094 -0.00062 0.00032 1.87610 A5 1.88822 -0.00012 0.00007 0.00000 0.00007 1.88829 A6 1.88062 -0.00021 0.00034 -0.00108 -0.00074 1.87989 A7 1.95270 0.00003 -0.00135 0.00262 0.00126 1.95397 A8 1.90029 0.00001 0.00166 -0.00046 0.00120 1.90149 A9 1.90648 0.00001 -0.00004 -0.00007 -0.00011 1.90637 A10 1.87224 0.00002 0.00088 -0.00076 0.00011 1.87236 A11 1.92774 -0.00003 -0.00178 -0.00064 -0.00242 1.92532 A12 1.90342 -0.00004 0.00076 -0.00078 -0.00002 1.90340 A13 2.05759 -0.00024 -0.00328 0.00127 -0.00202 2.05557 A14 1.87857 0.00009 -0.00155 0.00157 0.00000 1.87857 A15 1.86565 0.00007 0.00171 -0.00254 -0.00083 1.86482 A16 1.89498 0.00016 -0.00160 0.00235 0.00074 1.89572 A17 1.89817 0.00007 0.00439 -0.00172 0.00267 1.90084 A18 1.85952 -0.00014 0.00071 -0.00123 -0.00052 1.85901 A19 2.04931 -0.00022 -0.00218 -0.00007 -0.00226 2.04705 A20 2.12102 0.00026 0.00205 0.00003 0.00207 2.12309 A21 2.11180 -0.00004 0.00051 -0.00042 0.00008 2.11188 A22 1.94656 0.00016 0.00085 0.00024 0.00110 1.94766 A23 1.95557 0.00001 -0.00074 0.00109 0.00036 1.95593 A24 1.92829 -0.00003 -0.00197 -0.00029 -0.00226 1.92603 A25 1.88696 -0.00003 0.00160 0.00024 0.00184 1.88880 A26 1.88883 -0.00019 0.00024 -0.00133 -0.00109 1.88773 A27 1.85395 0.00008 0.00007 -0.00005 0.00002 1.85396 A28 2.12509 -0.00003 0.00031 -0.00011 0.00020 2.12529 A29 2.12570 -0.00000 0.00005 -0.00001 0.00004 2.12574 A30 2.03239 0.00003 -0.00036 0.00012 -0.00024 2.03214 A31 1.94037 0.00009 -0.00010 0.00023 0.00012 1.94050 A32 1.94009 0.00007 -0.00073 0.00039 -0.00035 1.93974 A33 1.93393 0.00007 0.00037 -0.00002 0.00036 1.93429 A34 1.88295 -0.00008 0.00051 -0.00032 0.00019 1.88314 A35 1.88205 -0.00009 -0.00030 -0.00020 -0.00050 1.88156 A36 1.88204 -0.00006 0.00027 -0.00010 0.00017 1.88221 A37 1.94294 0.00011 -0.00075 0.00042 -0.00032 1.94261 A38 1.93901 0.00013 0.00021 0.00049 0.00070 1.93971 A39 1.93015 -0.00002 0.00033 -0.00037 -0.00004 1.93011 A40 1.88229 -0.00008 0.00045 -0.00012 0.00032 1.88261 A41 1.88584 -0.00010 -0.00046 -0.00026 -0.00072 1.88512 A42 1.88134 -0.00005 0.00024 -0.00020 0.00004 1.88137 D1 1.14272 0.00001 -0.00863 0.01125 0.00262 1.14534 D2 -3.07416 0.00007 -0.00730 0.01160 0.00430 -3.06986 D3 -0.99724 0.00003 -0.00543 0.01035 0.00493 -0.99231 D4 -3.05696 0.00001 -0.00827 0.01085 0.00258 -3.05439 D5 -0.99066 0.00007 -0.00694 0.01120 0.00426 -0.98640 D6 1.08627 0.00003 -0.00507 0.00995 0.00488 1.09115 D7 -0.96984 -0.00000 -0.00810 0.01024 0.00214 -0.96770 D8 1.09646 0.00005 -0.00677 0.01059 0.00382 1.10029 D9 -3.10980 0.00001 -0.00490 0.00934 0.00445 -3.10535 D10 -0.96974 -0.00009 0.00464 -0.01602 -0.01139 -0.98113 D11 1.17913 0.00003 -0.00122 -0.01063 -0.01185 1.16728 D12 -3.11213 -0.00006 -0.00031 -0.01253 -0.01284 -3.12498 D13 -3.05265 -0.00013 0.00283 -0.01651 -0.01367 -3.06632 D14 -0.90378 -0.00002 -0.00303 -0.01111 -0.01414 -0.91791 D15 1.08814 -0.00011 -0.00212 -0.01301 -0.01513 1.07301 D16 1.15807 -0.00008 0.00239 -0.01476 -0.01237 1.14570 D17 -2.97625 0.00004 -0.00347 -0.00936 -0.01283 -2.98908 D18 -0.98433 -0.00005 -0.00256 -0.01126 -0.01383 -0.99815 D19 -3.13456 -0.00001 0.00737 -0.00156 0.00581 -3.12876 D20 -1.03660 -0.00001 0.00746 -0.00156 0.00590 -1.03071 D21 1.05591 0.00000 0.00756 -0.00145 0.00612 1.06203 D22 -1.01832 0.00004 0.00721 0.00088 0.00809 -1.01023 D23 1.07964 0.00004 0.00730 0.00088 0.00817 1.08782 D24 -3.11103 0.00006 0.00740 0.00099 0.00839 -3.10264 D25 1.06978 -0.00001 0.00601 -0.00076 0.00525 1.07503 D26 -3.11544 -0.00001 0.00610 -0.00076 0.00534 -3.11010 D27 -1.02293 0.00001 0.00620 -0.00065 0.00556 -1.01737 D28 1.08127 -0.00002 -0.00686 0.01020 0.00334 1.08461 D29 -3.10379 0.00005 -0.00666 0.01066 0.00400 -3.09979 D30 -1.01538 0.00005 -0.00601 0.01049 0.00448 -1.01090 D31 -1.07355 -0.00004 -0.00394 0.00738 0.00343 -1.07012 D32 1.02458 0.00003 -0.00374 0.00784 0.00410 1.02867 D33 3.11298 0.00003 -0.00309 0.00767 0.00458 3.11756 D34 -3.12694 -0.00002 -0.00443 0.00915 0.00472 -3.12222 D35 -1.02881 0.00005 -0.00423 0.00962 0.00538 -1.02343 D36 1.05959 0.00004 -0.00358 0.00945 0.00587 1.06546 D37 1.60547 0.00015 -0.01383 0.02959 0.01576 1.62123 D38 -1.58500 0.00011 -0.00569 0.01895 0.01327 -1.57173 D39 -0.53511 0.00008 -0.00793 0.02455 0.01662 -0.51849 D40 2.55761 0.00003 0.00022 0.01391 0.01413 2.57174 D41 -2.55188 0.00012 -0.01026 0.02566 0.01540 -2.53648 D42 0.54083 0.00008 -0.00211 0.01502 0.01291 0.55374 D43 3.11387 -0.00002 0.03291 0.00630 0.03920 -3.13011 D44 -1.05124 0.00006 0.03506 0.00756 0.04262 -1.00861 D45 1.01230 0.00014 0.03337 0.00801 0.04138 1.05368 D46 0.02088 0.00002 0.02475 0.01686 0.04162 0.06250 D47 2.13896 0.00010 0.02691 0.01812 0.04503 2.18400 D48 -2.08069 0.00018 0.02522 0.01858 0.04380 -2.03690 D49 -3.13043 0.00001 -0.00872 0.00595 -0.00278 -3.13321 D50 0.00662 -0.00003 -0.00794 0.00389 -0.00406 0.00256 D51 -0.03946 -0.00004 -0.00037 -0.00505 -0.00542 -0.04488 D52 3.09759 -0.00008 0.00041 -0.00711 -0.00670 3.09089 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.082957 0.001800 NO RMS Displacement 0.017716 0.001200 NO Predicted change in Energy=-2.163125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010822 -0.047494 -0.001619 2 6 0 -0.021510 -0.010713 1.537354 3 6 0 1.425451 -0.041130 2.133504 4 6 0 2.330146 -1.196913 1.738474 5 6 0 3.238985 -0.990157 0.548389 6 1 0 3.838757 -1.881707 0.339896 7 1 0 2.678515 -0.734397 -0.358272 8 1 0 3.924775 -0.151317 0.732319 9 6 0 2.369444 -2.332924 2.447641 10 1 0 3.021862 -3.158525 2.171171 11 1 0 1.755005 -2.477086 3.333283 12 1 0 1.919176 0.901111 1.857380 13 1 0 1.319715 -0.029470 3.225876 14 6 0 -0.680782 1.303314 2.002171 15 1 0 -0.695914 1.373631 3.096884 16 1 0 -0.139531 2.175747 1.615799 17 1 0 -1.716988 1.366505 1.647620 18 6 0 -0.843042 -1.200246 2.067284 19 1 0 -0.394833 -2.155461 1.773993 20 1 0 -0.906758 -1.180478 3.162639 21 1 0 -1.865533 -1.169676 1.671418 22 1 0 0.383655 -0.997096 -0.379214 23 1 0 -1.030202 0.064359 -0.391265 24 1 0 0.596719 0.765563 -0.418065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539449 0.000000 3 C 2.573260 1.565252 0.000000 4 C 3.135158 2.641553 1.519986 0.000000 5 C 3.428172 3.545164 2.588851 1.511634 0.000000 6 H 4.277877 4.453783 3.525451 2.168150 1.094558 7 H 2.798495 3.377462 2.873976 2.175230 1.096163 8 H 4.004793 4.030014 2.867418 2.156029 1.098996 9 C 4.109468 3.455133 2.498425 1.339770 2.483200 10 H 4.857644 4.424088 3.502585 2.124529 2.717055 11 H 4.488054 3.530490 2.735317 2.124394 3.488379 12 H 2.842643 2.167971 1.099012 2.141200 2.651838 13 H 3.491042 2.156465 1.097539 2.143889 3.431538 14 C 2.507728 1.541869 2.502197 3.922544 4.768444 15 H 3.477019 2.191658 2.725772 4.196428 5.250309 16 H 2.752345 2.191048 2.762558 4.182007 4.751492 17 H 2.762314 2.187129 3.477418 4.791519 5.596769 18 C 2.510335 1.539717 2.548331 3.190180 4.360518 19 H 2.782766 2.189820 2.813020 2.888873 4.008076 20 H 3.478344 2.189421 2.792209 3.536391 4.904866 21 H 2.738302 2.182107 3.509660 4.196303 5.229677 22 H 1.095415 2.193250 2.883221 2.883289 3.002233 23 H 1.097028 2.177766 3.523608 4.173551 4.496766 24 H 1.097085 2.192824 2.801438 3.392159 3.316347 6 7 8 9 10 6 H 0.000000 7 H 1.774801 0.000000 8 H 1.776414 1.755715 0.000000 9 C 2.608653 3.244066 3.181320 0.000000 10 H 2.377215 3.520279 3.453817 1.087981 0.000000 11 H 3.695520 4.185381 4.108786 1.087511 1.849267 12 H 3.705621 2.856676 2.528991 3.318152 4.218415 13 H 4.255025 3.897355 3.608187 2.648298 3.714929 14 C 5.773539 4.583539 4.993959 4.767027 5.800530 15 H 6.225870 5.269597 5.409935 4.853502 5.934580 16 H 5.823885 4.506360 4.765957 5.226378 6.225537 17 H 6.567140 5.268571 5.913632 5.569985 6.573181 18 C 5.036616 4.301360 5.061073 3.427491 4.333951 19 H 4.478266 4.001430 4.874495 2.850706 3.582973 20 H 5.565925 5.044798 5.505392 3.545822 4.508851 21 H 5.900752 4.995747 5.953708 4.459899 5.300180 22 H 3.638323 2.309942 3.806624 3.703904 4.258683 23 H 5.294198 3.793901 5.085347 5.036263 5.776875 24 H 4.253629 2.566580 3.638682 4.577712 5.289985 11 12 13 14 15 11 H 0.000000 12 H 3.690184 0.000000 13 H 2.488341 1.760146 0.000000 14 C 4.690026 2.634865 2.697361 0.000000 15 H 4.570658 2.932293 2.459287 1.097073 0.000000 16 H 5.309225 2.433379 3.095921 1.096984 1.773856 17 H 5.446961 3.671822 3.696106 1.097006 1.772853 18 C 3.159576 3.477011 2.718560 2.509657 2.776070 19 H 2.675188 3.834609 3.093135 3.478068 3.780897 20 H 2.965686 3.744678 2.507190 2.750813 2.563640 21 H 4.192781 4.318190 3.723200 2.762012 3.141396 22 H 4.225353 3.311098 3.848271 3.477917 4.343855 23 H 5.299865 3.802024 4.314467 2.717653 3.740738 24 H 5.092054 2.635321 3.799093 2.789037 3.794141 16 17 18 19 20 16 H 0.000000 17 H 1.773205 0.000000 18 C 3.477943 2.743740 0.000000 19 H 4.341609 3.764081 1.095147 0.000000 20 H 3.774334 3.072275 1.097385 1.772286 0.000000 21 H 3.764841 2.540638 1.096874 1.773486 1.772881 22 H 3.784275 3.755977 2.744341 2.565961 3.774059 23 H 3.046237 2.514818 2.771049 3.165380 3.767637 24 H 2.582108 3.159339 3.480556 3.784267 4.343842 21 22 23 24 21 H 0.000000 22 H 3.048561 0.000000 23 H 2.544657 1.768000 0.000000 24 H 3.764808 1.775915 1.771801 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.015249 -1.185009 1.018040 2 6 0 -1.087455 -0.017611 0.017105 3 6 0 0.174178 0.039281 -0.907589 4 6 0 1.537319 0.129493 -0.241206 5 6 0 2.265865 -1.167989 0.024878 6 1 0 3.228842 -0.995856 0.515900 7 1 0 1.678501 -1.849063 0.651547 8 1 0 2.452475 -1.701797 -0.917469 9 6 0 2.102411 1.309733 0.046347 10 1 0 3.081361 1.376780 0.516310 11 1 0 1.609619 2.251838 -0.182287 12 1 0 0.156226 -0.851894 -1.550481 13 1 0 0.044179 0.904572 -1.570133 14 6 0 -2.315017 -0.215146 -0.894724 15 1 0 -2.394395 0.592351 -1.633112 16 1 0 -2.254329 -1.165339 -1.439540 17 1 0 -3.240725 -0.223684 -0.306154 18 6 0 -1.243300 1.304576 0.790580 19 1 0 -0.379367 1.491520 1.437122 20 1 0 -1.340607 2.155376 0.104339 21 1 0 -2.139980 1.278780 1.421795 22 1 0 -0.198523 -1.050603 1.735556 23 1 0 -1.948851 -1.253103 1.590071 24 1 0 -0.866934 -2.143845 0.505953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9672800 1.3340974 1.1872810 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5216779051 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001531 0.000152 0.000194 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1562. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1555 152. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1562. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1337 205. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478953446 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000082961 0.000126258 0.000217302 2 6 0.000432888 -0.000414473 0.000781910 3 6 -0.000537843 0.000190297 -0.000719007 4 6 -0.000075219 -0.000336825 0.000238205 5 6 -0.000301556 0.000256635 -0.000000093 6 1 0.000165132 0.000013299 -0.000079210 7 1 -0.000037994 -0.000086169 -0.000012346 8 1 0.000143624 -0.000088802 0.000001929 9 6 0.000018473 0.000048483 -0.000048899 10 1 0.000037553 0.000070817 -0.000036642 11 1 -0.000040533 0.000001937 0.000011671 12 1 0.000015045 0.000178502 0.000078902 13 1 0.000187745 0.000040506 0.000110838 14 6 0.000033126 -0.000308368 -0.000108930 15 1 -0.000025671 0.000067041 0.000016937 16 1 -0.000006542 0.000167769 0.000040989 17 1 0.000034548 0.000048938 -0.000010571 18 6 0.000064147 0.000134187 -0.000114188 19 1 -0.000136691 0.000009042 0.000047441 20 1 -0.000053846 -0.000026045 -0.000010412 21 1 -0.000105042 0.000015064 -0.000025981 22 1 0.000086397 -0.000077048 -0.000139528 23 1 0.000034047 0.000013966 -0.000161212 24 1 -0.000014750 -0.000045012 -0.000079104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781910 RMS 0.000192811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571433 RMS 0.000122543 Search for a local minimum. Step number 6 out of a maximum of 127 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 2 3 4 5 6 DE= -1.57D-05 DEPred=-2.16D-05 R= 7.25D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4270D+00 3.6091D-01 Trust test= 7.25D-01 RLast= 1.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00231 0.00241 0.00326 0.00379 Eigenvalues --- 0.00763 0.01514 0.02819 0.02829 0.04275 Eigenvalues --- 0.04675 0.05070 0.05273 0.05358 0.05393 Eigenvalues --- 0.05402 0.05445 0.05502 0.05556 0.05642 Eigenvalues --- 0.06876 0.07214 0.10061 0.13409 0.14799 Eigenvalues --- 0.15314 0.15577 0.15966 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16051 0.16207 0.16482 Eigenvalues --- 0.24295 0.25083 0.25340 0.27863 0.28284 Eigenvalues --- 0.28421 0.29682 0.31276 0.31431 0.31969 Eigenvalues --- 0.32113 0.32147 0.32150 0.32174 0.32179 Eigenvalues --- 0.32187 0.32195 0.32214 0.32275 0.32285 Eigenvalues --- 0.32493 0.32832 0.33292 0.33587 0.34240 Eigenvalues --- 0.56302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.17879240D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92832 0.09874 0.04061 -0.06511 -0.00256 Iteration 1 RMS(Cart)= 0.00489825 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90914 0.00016 -0.00011 0.00058 0.00047 2.90961 R2 2.07004 0.00015 -0.00001 0.00052 0.00051 2.07055 R3 2.07308 0.00003 0.00010 0.00010 0.00020 2.07328 R4 2.07319 -0.00001 0.00012 -0.00003 0.00009 2.07328 R5 2.95790 -0.00057 0.00047 -0.00225 -0.00179 2.95611 R6 2.91371 -0.00005 0.00007 -0.00028 -0.00021 2.91350 R7 2.90964 -0.00001 0.00007 -0.00009 -0.00002 2.90962 R8 2.87236 0.00002 -0.00005 0.00004 -0.00001 2.87234 R9 2.07683 0.00014 0.00001 0.00050 0.00051 2.07734 R10 2.07405 0.00009 0.00002 0.00037 0.00039 2.07444 R11 2.85657 0.00006 0.00007 0.00002 0.00010 2.85667 R12 2.53180 -0.00014 0.00005 -0.00021 -0.00016 2.53164 R13 2.06842 0.00009 0.00006 0.00034 0.00040 2.06882 R14 2.07145 0.00001 0.00010 -0.00004 0.00005 2.07150 R15 2.07680 0.00002 0.00007 0.00015 0.00023 2.07703 R16 2.05599 -0.00002 0.00011 -0.00007 0.00003 2.05602 R17 2.05510 0.00003 0.00011 0.00005 0.00016 2.05525 R18 2.07317 0.00002 0.00006 0.00016 0.00022 2.07339 R19 2.07300 0.00012 0.00006 0.00036 0.00042 2.07342 R20 2.07304 -0.00003 0.00011 -0.00004 0.00007 2.07311 R21 2.06953 -0.00008 0.00007 -0.00007 0.00000 2.06953 R22 2.07376 -0.00001 0.00010 0.00001 0.00011 2.07387 R23 2.07279 0.00011 0.00007 0.00033 0.00040 2.07319 A1 1.94745 0.00008 -0.00002 0.00037 0.00034 1.94779 A2 1.92430 0.00021 -0.00022 0.00154 0.00131 1.92561 A3 1.94509 0.00006 -0.00017 0.00053 0.00036 1.94545 A4 1.87610 -0.00011 0.00003 -0.00048 -0.00045 1.87565 A5 1.88829 -0.00011 0.00019 -0.00106 -0.00087 1.88742 A6 1.87989 -0.00013 0.00021 -0.00102 -0.00081 1.87908 A7 1.95397 -0.00033 0.00030 -0.00234 -0.00205 1.95192 A8 1.90149 0.00014 -0.00015 -0.00016 -0.00031 1.90118 A9 1.90637 0.00002 -0.00005 0.00022 0.00017 1.90654 A10 1.87236 0.00001 -0.00019 0.00017 -0.00002 1.87234 A11 1.92532 0.00036 0.00005 0.00282 0.00287 1.92819 A12 1.90340 -0.00020 0.00004 -0.00073 -0.00069 1.90271 A13 2.05557 -0.00017 0.00038 -0.00089 -0.00050 2.05507 A14 1.87857 -0.00004 0.00002 -0.00024 -0.00022 1.87835 A15 1.86482 0.00025 -0.00029 0.00200 0.00171 1.86653 A16 1.89572 0.00010 -0.00028 0.00051 0.00023 1.89595 A17 1.90084 -0.00005 -0.00005 0.00001 -0.00004 1.90081 A18 1.85901 -0.00010 0.00021 -0.00151 -0.00129 1.85771 A19 2.04705 -0.00033 0.00016 -0.00115 -0.00099 2.04606 A20 2.12309 0.00024 -0.00017 0.00096 0.00079 2.12388 A21 2.11188 0.00009 -0.00003 0.00022 0.00020 2.11208 A22 1.94766 0.00016 -0.00009 0.00081 0.00072 1.94838 A23 1.95593 -0.00007 0.00004 -0.00014 -0.00010 1.95583 A24 1.92603 0.00008 -0.00009 0.00039 0.00030 1.92633 A25 1.88880 -0.00006 0.00007 -0.00044 -0.00037 1.88843 A26 1.88773 -0.00018 0.00022 -0.00174 -0.00152 1.88622 A27 1.85396 0.00006 -0.00014 0.00104 0.00090 1.85487 A28 2.12529 -0.00010 0.00004 -0.00052 -0.00049 2.12480 A29 2.12574 0.00003 0.00000 0.00012 0.00012 2.12586 A30 2.03214 0.00006 -0.00004 0.00040 0.00037 2.03251 A31 1.94050 0.00006 -0.00010 0.00051 0.00041 1.94091 A32 1.93974 0.00015 -0.00011 0.00088 0.00077 1.94051 A33 1.93429 0.00001 -0.00004 0.00022 0.00018 1.93447 A34 1.88314 -0.00011 0.00012 -0.00071 -0.00059 1.88255 A35 1.88156 -0.00004 0.00009 -0.00047 -0.00038 1.88118 A36 1.88221 -0.00009 0.00006 -0.00053 -0.00047 1.88174 A37 1.94261 0.00017 -0.00014 0.00120 0.00106 1.94368 A38 1.93971 0.00005 -0.00017 0.00060 0.00043 1.94014 A39 1.93011 -0.00006 0.00010 -0.00052 -0.00041 1.92970 A40 1.88261 -0.00007 0.00001 -0.00003 -0.00002 1.88260 A41 1.88512 -0.00006 0.00015 -0.00077 -0.00062 1.88449 A42 1.88137 -0.00003 0.00006 -0.00056 -0.00051 1.88087 D1 1.14534 0.00008 -0.00007 0.00152 0.00145 1.14679 D2 -3.06986 -0.00002 -0.00023 0.00021 -0.00002 -3.06987 D3 -0.99231 -0.00017 -0.00030 -0.00064 -0.00094 -0.99324 D4 -3.05439 0.00013 -0.00019 0.00218 0.00198 -3.05240 D5 -0.98640 0.00002 -0.00035 0.00086 0.00052 -0.98588 D6 1.09115 -0.00013 -0.00042 0.00002 -0.00040 1.09075 D7 -0.96770 0.00013 -0.00018 0.00225 0.00207 -0.96563 D8 1.10029 0.00003 -0.00034 0.00094 0.00060 1.10089 D9 -3.10535 -0.00012 -0.00041 0.00009 -0.00032 -3.10567 D10 -0.98113 0.00001 0.00404 -0.00045 0.00359 -0.97753 D11 1.16728 -0.00000 0.00396 -0.00061 0.00336 1.17064 D12 -3.12498 -0.00001 0.00408 -0.00149 0.00259 -3.12239 D13 -3.06632 0.00003 0.00418 0.00100 0.00518 -3.06114 D14 -0.91791 0.00002 0.00410 0.00085 0.00494 -0.91297 D15 1.07301 0.00000 0.00421 -0.00004 0.00417 1.07719 D16 1.14570 0.00007 0.00422 0.00021 0.00442 1.15012 D17 -2.98908 0.00005 0.00414 0.00005 0.00418 -2.98490 D18 -0.99815 0.00004 0.00425 -0.00083 0.00342 -0.99474 D19 -3.12876 0.00009 -0.00119 -0.00185 -0.00304 -3.13180 D20 -1.03071 0.00009 -0.00118 -0.00181 -0.00299 -1.03369 D21 1.06203 0.00009 -0.00121 -0.00175 -0.00295 1.05907 D22 -1.01023 -0.00023 -0.00103 -0.00466 -0.00569 -1.01593 D23 1.08782 -0.00023 -0.00102 -0.00461 -0.00564 1.08218 D24 -3.10264 -0.00023 -0.00105 -0.00455 -0.00561 -3.10825 D25 1.07503 0.00010 -0.00106 -0.00160 -0.00266 1.07237 D26 -3.11010 0.00010 -0.00105 -0.00155 -0.00261 -3.11271 D27 -1.01737 0.00010 -0.00108 -0.00149 -0.00257 -1.01995 D28 1.08461 -0.00010 -0.00116 0.00084 -0.00032 1.08428 D29 -3.09979 -0.00005 -0.00136 0.00203 0.00067 -3.09912 D30 -1.01090 -0.00009 -0.00133 0.00137 0.00004 -1.01086 D31 -1.07012 0.00006 -0.00154 0.00177 0.00023 -1.06989 D32 1.02867 0.00012 -0.00173 0.00295 0.00122 1.02990 D33 3.11756 0.00007 -0.00170 0.00230 0.00059 3.11816 D34 -3.12222 -0.00004 -0.00136 0.00035 -0.00100 -3.12323 D35 -1.02343 0.00002 -0.00155 0.00154 -0.00002 -1.02344 D36 1.06546 -0.00003 -0.00152 0.00088 -0.00065 1.06482 D37 1.62123 -0.00012 0.00033 -0.00215 -0.00182 1.61941 D38 -1.57173 -0.00011 -0.00057 -0.00136 -0.00192 -1.57365 D39 -0.51849 -0.00004 0.00026 -0.00160 -0.00134 -0.51983 D40 2.57174 -0.00003 -0.00064 -0.00081 -0.00145 2.57029 D41 -2.53648 0.00005 0.00018 -0.00010 0.00008 -2.53640 D42 0.55374 0.00006 -0.00072 0.00070 -0.00002 0.55372 D43 -3.13011 -0.00002 -0.00005 0.00067 0.00062 -3.12949 D44 -1.00861 -0.00003 0.00000 0.00059 0.00059 -1.00802 D45 1.05368 0.00006 -0.00021 0.00207 0.00186 1.05553 D46 0.06250 -0.00003 0.00085 -0.00014 0.00070 0.06320 D47 2.18400 -0.00005 0.00090 -0.00022 0.00067 2.18467 D48 -2.03690 0.00004 0.00069 0.00125 0.00194 -2.03496 D49 -3.13321 0.00003 0.00042 0.00038 0.00080 -3.13241 D50 0.00256 0.00002 0.00044 -0.00011 0.00034 0.00289 D51 -0.04488 0.00003 -0.00051 0.00117 0.00066 -0.04422 D52 3.09089 0.00002 -0.00048 0.00068 0.00020 3.09108 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.013968 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy=-5.881540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007317 -0.051484 0.000416 2 6 0 -0.021388 -0.012445 1.539555 3 6 0 1.424592 -0.042546 2.135616 4 6 0 2.329965 -1.196949 1.738134 5 6 0 3.236377 -0.986621 0.546761 6 1 0 3.837273 -1.876819 0.334646 7 1 0 2.673812 -0.729665 -0.358298 8 1 0 3.922569 -0.148106 0.731398 9 6 0 2.372299 -2.333905 2.445450 10 1 0 3.026221 -3.157520 2.166553 11 1 0 1.759457 -2.480618 3.331881 12 1 0 1.917442 0.900914 1.861024 13 1 0 1.320471 -0.032079 3.228363 14 6 0 -0.679365 1.303461 2.000502 15 1 0 -0.699958 1.374705 3.095184 16 1 0 -0.134316 2.174955 1.616724 17 1 0 -1.713704 1.369431 1.640922 18 6 0 -0.847282 -1.198899 2.069574 19 1 0 -0.402063 -2.156352 1.779038 20 1 0 -0.914150 -1.177241 3.164764 21 1 0 -1.868912 -1.165823 1.671107 22 1 0 0.386368 -1.002445 -0.375367 23 1 0 -1.025147 0.062067 -0.393071 24 1 0 0.603045 0.759425 -0.416214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539699 0.000000 3 C 2.570899 1.564306 0.000000 4 C 3.129640 2.640331 1.519980 0.000000 5 C 3.419726 3.542273 2.588108 1.511685 0.000000 6 H 4.269008 4.451625 3.525490 2.168866 1.094770 7 H 2.788738 3.373479 2.872680 2.175227 1.096192 8 H 3.998459 4.028191 2.867554 2.156380 1.099116 9 C 4.104901 3.455367 2.498894 1.339686 2.483310 10 H 4.852006 4.424087 3.502747 2.124183 2.716743 11 H 4.485626 3.532098 2.736307 2.124457 3.488584 12 H 2.841412 2.167171 1.099281 2.141566 2.651351 13 H 3.490421 2.157091 1.097746 2.144011 3.431157 14 C 2.507562 1.541757 2.501325 3.921346 4.763494 15 H 3.477262 2.191944 2.728201 4.199454 5.250243 16 H 2.754198 2.191672 2.759847 4.178176 4.743622 17 H 2.760800 2.187187 3.476680 4.790304 5.590302 18 C 2.510681 1.539705 2.550083 3.194489 4.363519 19 H 2.783845 2.190572 2.816379 2.895878 4.015598 20 H 3.478904 2.189766 2.795780 3.544001 4.910921 21 H 2.738338 2.181956 3.510653 4.199527 5.230702 22 H 1.095686 2.193922 2.881727 2.877897 2.995517 23 H 1.097134 2.179020 3.522275 4.169404 4.488164 24 H 1.097130 2.193339 2.798202 3.383913 3.303095 6 7 8 9 10 6 H 0.000000 7 H 1.774760 0.000000 8 H 1.775708 1.756429 0.000000 9 C 2.609708 3.244303 3.181042 0.000000 10 H 2.377790 3.520446 3.452489 1.087998 0.000000 11 H 3.696662 4.185606 4.108793 1.087593 1.849561 12 H 3.705588 2.855919 2.529235 3.318509 4.218249 13 H 4.255697 3.896446 3.608214 2.649094 3.715563 14 C 5.769686 4.576171 4.989536 4.768759 5.801663 15 H 6.227314 5.266615 5.410563 4.859495 5.940355 16 H 5.816710 4.497012 4.758018 5.224913 6.223069 17 H 6.561848 5.258649 5.907430 5.572915 6.575444 18 C 5.041291 4.302656 5.064224 3.434418 4.341616 19 H 4.487358 4.008074 4.881911 2.858796 3.592442 20 H 5.574495 5.048342 5.511283 3.557531 4.521554 21 H 5.903574 4.994503 5.954834 4.466754 5.307979 22 H 3.630068 2.303715 3.802571 3.697799 4.251414 23 H 5.285071 3.782902 5.078238 5.033937 5.773300 24 H 4.239552 2.551239 3.627653 4.570347 5.280617 11 12 13 14 15 11 H 0.000000 12 H 3.690954 0.000000 13 H 2.489733 1.759677 0.000000 14 C 4.694644 2.631522 2.700121 0.000000 15 H 4.579111 2.932304 2.465544 1.097191 0.000000 16 H 5.310602 2.427463 3.095930 1.097208 1.773752 17 H 5.453903 3.667857 3.700056 1.097044 1.772734 18 C 3.167225 3.477989 2.720922 2.508939 2.774349 19 H 2.681163 3.838451 3.095191 3.477967 3.780125 20 H 2.979076 3.746515 2.511766 2.750366 2.561863 21 H 4.201418 4.317864 3.725934 2.760596 3.138269 22 H 4.220670 3.311859 3.847210 3.478181 4.344613 23 H 5.300427 3.800452 4.315735 2.718421 3.741214 24 H 5.087571 2.633149 3.797909 2.789456 3.795563 16 17 18 19 20 16 H 0.000000 17 H 1.773110 0.000000 18 C 3.477971 2.744220 0.000000 19 H 4.342609 3.764389 1.095147 0.000000 20 H 3.773829 3.073583 1.097443 1.772322 0.000000 21 H 3.764648 2.540180 1.097086 1.773257 1.772770 22 H 3.786213 3.755199 2.745582 2.567993 3.775503 23 H 3.049122 2.514048 2.772415 3.166650 3.769136 24 H 2.584620 3.157728 3.481037 3.785648 4.344647 21 22 23 24 21 H 0.000000 22 H 3.049759 0.000000 23 H 2.545679 1.768014 0.000000 24 H 3.764845 1.775614 1.771398 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.008786 -1.182483 1.019644 2 6 0 -1.086663 -0.016643 0.016935 3 6 0 0.173779 0.040711 -0.907754 4 6 0 1.536880 0.130653 -0.241269 5 6 0 2.263304 -1.167876 0.025791 6 1 0 3.226555 -0.997763 0.517452 7 1 0 1.674428 -1.847739 0.652408 8 1 0 2.450971 -1.702041 -0.916284 9 6 0 2.103664 1.310220 0.045324 10 1 0 3.083008 1.375689 0.514727 11 1 0 1.612248 2.252997 -0.183893 12 1 0 0.155488 -0.850575 -1.550945 13 1 0 0.044572 0.905483 -1.571470 14 6 0 -2.313742 -0.221342 -0.893773 15 1 0 -2.399462 0.586132 -1.631653 16 1 0 -2.248206 -1.170724 -1.439890 17 1 0 -3.238930 -0.236300 -0.304444 18 6 0 -1.249416 1.305912 0.788332 19 1 0 -0.387256 1.499051 1.435423 20 1 0 -1.351559 2.155412 0.101093 21 1 0 -2.146369 1.276101 1.419350 22 1 0 -0.192235 -1.043711 1.736941 23 1 0 -1.941584 -1.255407 1.592594 24 1 0 -0.855792 -2.141518 0.509213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9670683 1.3347849 1.1876998 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5502123037 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000711 -0.000045 -0.000538 Ang= 0.10 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. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 316. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1114 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1202 322. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478959508 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020489 -0.000000797 -0.000039781 2 6 0.000196638 -0.000126930 0.000333947 3 6 -0.000251936 0.000152569 -0.000261966 4 6 0.000038364 -0.000198529 0.000130121 5 6 -0.000024836 0.000101225 -0.000065651 6 1 0.000022773 0.000027906 -0.000009380 7 1 0.000061543 -0.000044546 0.000057011 8 1 -0.000004435 -0.000056133 -0.000020083 9 6 -0.000022239 0.000023693 0.000001464 10 1 -0.000015098 0.000045625 -0.000016512 11 1 -0.000007154 0.000005794 -0.000025435 12 1 -0.000028448 -0.000023005 0.000029593 13 1 0.000081789 -0.000019750 0.000015787 14 6 -0.000075691 -0.000026801 -0.000032112 15 1 0.000015559 0.000015531 -0.000035001 16 1 -0.000036965 0.000007188 0.000032771 17 1 0.000042930 0.000012555 0.000007698 18 6 0.000019729 0.000049964 -0.000071719 19 1 -0.000032822 0.000021842 0.000026460 20 1 0.000009781 0.000000946 -0.000042846 21 1 0.000030481 0.000027810 0.000007741 22 1 -0.000012451 0.000040547 -0.000011534 23 1 0.000040903 -0.000009735 -0.000021248 24 1 -0.000027925 -0.000026971 0.000010673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333947 RMS 0.000079761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200574 RMS 0.000037967 Search for a local minimum. Step number 7 out of a maximum of 127 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 2 3 4 5 6 7 DE= -6.06D-06 DEPred=-5.88D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.4270D+00 5.7257D-02 Trust test= 1.03D+00 RLast= 1.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00194 0.00229 0.00258 0.00335 0.00390 Eigenvalues --- 0.00784 0.01514 0.02823 0.02834 0.04331 Eigenvalues --- 0.04682 0.04924 0.05266 0.05344 0.05375 Eigenvalues --- 0.05405 0.05441 0.05479 0.05499 0.05751 Eigenvalues --- 0.06874 0.07120 0.09927 0.13290 0.14417 Eigenvalues --- 0.14938 0.15534 0.15967 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16041 0.16129 0.16326 Eigenvalues --- 0.24145 0.25085 0.26143 0.27651 0.28401 Eigenvalues --- 0.28488 0.28763 0.31250 0.31499 0.32013 Eigenvalues --- 0.32109 0.32146 0.32154 0.32172 0.32176 Eigenvalues --- 0.32188 0.32195 0.32216 0.32280 0.32368 Eigenvalues --- 0.32521 0.32586 0.33558 0.33591 0.35060 Eigenvalues --- 0.56175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.78468567D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82570 0.15763 0.02964 -0.02776 0.00953 RFO-DIIS coefs: 0.00526 Iteration 1 RMS(Cart)= 0.00185961 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90961 0.00006 -0.00005 0.00031 0.00026 2.90987 R2 2.07055 -0.00004 -0.00006 0.00005 -0.00001 2.07053 R3 2.07328 -0.00003 -0.00003 -0.00003 -0.00006 2.07322 R4 2.07328 -0.00004 -0.00001 -0.00007 -0.00008 2.07319 R5 2.95611 -0.00020 0.00016 -0.00114 -0.00098 2.95513 R6 2.91350 0.00002 0.00003 0.00002 0.00005 2.91355 R7 2.90962 -0.00012 -0.00001 -0.00040 -0.00041 2.90921 R8 2.87234 0.00009 0.00003 0.00029 0.00032 2.87267 R9 2.07734 -0.00004 -0.00008 0.00000 -0.00008 2.07726 R10 2.07444 0.00001 -0.00004 0.00015 0.00011 2.07455 R11 2.85667 0.00007 -0.00004 0.00021 0.00017 2.85684 R12 2.53164 -0.00009 0.00003 -0.00018 -0.00015 2.53149 R13 2.06882 -0.00001 -0.00005 0.00010 0.00005 2.06886 R14 2.07150 -0.00009 0.00002 -0.00021 -0.00019 2.07131 R15 2.07703 -0.00005 -0.00005 -0.00007 -0.00012 2.07691 R16 2.05602 -0.00004 -0.00001 -0.00009 -0.00010 2.05592 R17 2.05525 -0.00002 -0.00004 -0.00001 -0.00004 2.05521 R18 2.07339 -0.00003 -0.00003 -0.00003 -0.00006 2.07333 R19 2.07342 -0.00002 -0.00006 0.00005 -0.00001 2.07341 R20 2.07311 -0.00004 -0.00001 -0.00008 -0.00009 2.07302 R21 2.06953 -0.00004 -0.00000 -0.00012 -0.00012 2.06941 R22 2.07387 -0.00004 -0.00001 -0.00008 -0.00009 2.07377 R23 2.07319 -0.00003 -0.00006 0.00003 -0.00003 2.07316 A1 1.94779 0.00003 -0.00006 0.00025 0.00019 1.94799 A2 1.92561 0.00004 -0.00015 0.00064 0.00050 1.92611 A3 1.94545 -0.00001 -0.00004 -0.00001 -0.00005 1.94540 A4 1.87565 -0.00003 0.00006 -0.00024 -0.00018 1.87547 A5 1.88742 -0.00001 0.00009 -0.00036 -0.00028 1.88714 A6 1.87908 -0.00002 0.00011 -0.00032 -0.00021 1.87886 A7 1.95192 -0.00003 0.00020 -0.00081 -0.00061 1.95131 A8 1.90118 -0.00000 0.00007 -0.00036 -0.00029 1.90089 A9 1.90654 0.00000 -0.00001 -0.00012 -0.00013 1.90641 A10 1.87234 0.00003 0.00006 0.00038 0.00044 1.87278 A11 1.92819 0.00004 -0.00039 0.00144 0.00104 1.92923 A12 1.90271 -0.00004 0.00008 -0.00054 -0.00046 1.90225 A13 2.05507 0.00007 0.00004 0.00024 0.00028 2.05535 A14 1.87835 -0.00001 -0.00004 0.00012 0.00008 1.87844 A15 1.86653 0.00003 -0.00011 0.00068 0.00056 1.86710 A16 1.89595 0.00001 -0.00008 0.00032 0.00024 1.89620 A17 1.90081 -0.00009 0.00006 -0.00083 -0.00077 1.90003 A18 1.85771 -0.00001 0.00015 -0.00062 -0.00048 1.85724 A19 2.04606 0.00000 0.00016 -0.00030 -0.00015 2.04592 A20 2.12388 -0.00002 -0.00010 0.00019 0.00009 2.12397 A21 2.11208 0.00002 -0.00004 0.00011 0.00007 2.11215 A22 1.94838 0.00002 -0.00011 0.00030 0.00019 1.94857 A23 1.95583 0.00002 -0.00003 0.00013 0.00010 1.95594 A24 1.92633 0.00002 0.00001 0.00021 0.00022 1.92656 A25 1.88843 -0.00003 0.00000 -0.00027 -0.00026 1.88816 A26 1.88622 -0.00004 0.00022 -0.00075 -0.00053 1.88569 A27 1.85487 -0.00001 -0.00009 0.00033 0.00024 1.85511 A28 2.12480 -0.00004 0.00007 -0.00035 -0.00027 2.12453 A29 2.12586 0.00001 -0.00002 0.00008 0.00006 2.12591 A30 2.03251 0.00003 -0.00005 0.00027 0.00022 2.03273 A31 1.94091 0.00000 -0.00005 0.00009 0.00004 1.94095 A32 1.94051 0.00006 -0.00011 0.00050 0.00040 1.94091 A33 1.93447 0.00001 -0.00001 0.00012 0.00012 1.93458 A34 1.88255 -0.00003 0.00007 -0.00040 -0.00033 1.88222 A35 1.88118 0.00000 0.00004 -0.00007 -0.00003 1.88115 A36 1.88174 -0.00003 0.00006 -0.00029 -0.00023 1.88151 A37 1.94368 0.00005 -0.00013 0.00064 0.00050 1.94418 A38 1.94014 -0.00001 -0.00003 0.00002 -0.00001 1.94013 A39 1.92970 -0.00004 0.00005 -0.00040 -0.00036 1.92934 A40 1.88260 -0.00001 0.00000 -0.00003 -0.00002 1.88257 A41 1.88449 0.00000 0.00005 -0.00009 -0.00003 1.88446 A42 1.88087 0.00002 0.00007 -0.00016 -0.00009 1.88077 D1 1.14679 -0.00000 0.00013 -0.00096 -0.00083 1.14596 D2 -3.06987 0.00001 0.00037 -0.00122 -0.00084 -3.07072 D3 -0.99324 -0.00003 0.00051 -0.00216 -0.00165 -0.99489 D4 -3.05240 0.00000 0.00007 -0.00067 -0.00060 -3.05300 D5 -0.98588 0.00002 0.00032 -0.00093 -0.00062 -0.98650 D6 1.09075 -0.00003 0.00045 -0.00187 -0.00142 1.08933 D7 -0.96563 0.00000 0.00009 -0.00066 -0.00057 -0.96620 D8 1.10089 0.00002 0.00033 -0.00091 -0.00059 1.10030 D9 -3.10567 -0.00003 0.00046 -0.00185 -0.00139 -3.10706 D10 -0.97753 -0.00004 -0.00107 -0.00152 -0.00259 -0.98012 D11 1.17064 0.00001 -0.00118 -0.00081 -0.00199 1.16865 D12 -3.12239 0.00001 -0.00108 -0.00114 -0.00222 -3.12461 D13 -3.06114 -0.00004 -0.00131 -0.00084 -0.00215 -3.06329 D14 -0.91297 0.00001 -0.00142 -0.00013 -0.00155 -0.91452 D15 1.07719 0.00001 -0.00132 -0.00046 -0.00179 1.07540 D16 1.15012 -0.00004 -0.00123 -0.00121 -0.00244 1.14768 D17 -2.98490 0.00001 -0.00134 -0.00050 -0.00184 -2.98674 D18 -0.99474 0.00002 -0.00124 -0.00084 -0.00208 -0.99681 D19 -3.13180 0.00000 0.00085 -0.00059 0.00026 -3.13154 D20 -1.03369 -0.00000 0.00083 -0.00070 0.00014 -1.03356 D21 1.05907 -0.00000 0.00084 -0.00065 0.00018 1.05926 D22 -1.01593 -0.00002 0.00116 -0.00155 -0.00039 -1.01631 D23 1.08218 -0.00002 0.00115 -0.00166 -0.00051 1.08167 D24 -3.10825 -0.00002 0.00115 -0.00161 -0.00046 -3.10870 D25 1.07237 0.00003 0.00077 0.00008 0.00085 1.07322 D26 -3.11271 0.00002 0.00076 -0.00003 0.00073 -3.11198 D27 -1.01995 0.00002 0.00076 0.00002 0.00078 -1.01917 D28 1.08428 0.00000 -0.00013 -0.00184 -0.00197 1.08232 D29 -3.09912 0.00001 -0.00023 -0.00143 -0.00166 -3.10078 D30 -1.01086 -0.00001 -0.00014 -0.00188 -0.00202 -1.01288 D31 -1.06989 0.00001 -0.00011 -0.00169 -0.00180 -1.07169 D32 1.02990 0.00002 -0.00021 -0.00128 -0.00149 1.02840 D33 3.11816 0.00001 -0.00012 -0.00173 -0.00185 3.11630 D34 -3.12323 -0.00002 -0.00000 -0.00267 -0.00267 -3.12589 D35 -1.02344 -0.00002 -0.00011 -0.00225 -0.00236 -1.02581 D36 1.06482 -0.00003 -0.00001 -0.00271 -0.00272 1.06210 D37 1.61941 0.00003 -0.00061 0.00303 0.00242 1.62183 D38 -1.57365 0.00003 -0.00013 0.00296 0.00282 -1.57083 D39 -0.51983 -0.00000 -0.00052 0.00242 0.00190 -0.51793 D40 2.57029 -0.00001 -0.00005 0.00234 0.00230 2.57259 D41 -2.53640 0.00005 -0.00068 0.00342 0.00274 -2.53365 D42 0.55372 0.00005 -0.00021 0.00335 0.00314 0.55687 D43 -3.12949 -0.00002 -0.00091 -0.00084 -0.00175 -3.13124 D44 -1.00802 -0.00002 -0.00100 -0.00088 -0.00188 -1.00990 D45 1.05553 0.00001 -0.00112 -0.00024 -0.00136 1.05417 D46 0.06320 -0.00001 -0.00138 -0.00077 -0.00215 0.06106 D47 2.18467 -0.00001 -0.00147 -0.00081 -0.00228 2.18239 D48 -2.03496 0.00001 -0.00159 -0.00017 -0.00176 -2.03672 D49 -3.13241 0.00000 -0.00034 0.00004 -0.00030 -3.13271 D50 0.00289 0.00002 -0.00023 0.00055 0.00032 0.00321 D51 -0.04422 -0.00000 0.00016 -0.00005 0.00011 -0.04411 D52 3.09108 0.00001 0.00027 0.00046 0.00073 3.09181 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.005999 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-8.913569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007776 -0.050741 0.000570 2 6 0 -0.021180 -0.012471 1.539873 3 6 0 1.424978 -0.041674 2.134178 4 6 0 2.330141 -1.196933 1.738057 5 6 0 3.237690 -0.987537 0.547271 6 1 0 3.839711 -1.877430 0.336943 7 1 0 2.676002 -0.732566 -0.358770 8 1 0 3.923261 -0.148470 0.731328 9 6 0 2.370953 -2.333689 2.445634 10 1 0 3.024548 -3.157683 2.167291 11 1 0 1.756827 -2.479986 3.331216 12 1 0 1.917516 0.901392 1.857849 13 1 0 1.322677 -0.029532 3.227136 14 6 0 -0.680105 1.302807 2.001345 15 1 0 -0.700189 1.373938 3.096012 16 1 0 -0.136266 2.175099 1.617680 17 1 0 -1.714639 1.368031 1.642346 18 6 0 -0.846736 -1.199098 2.069391 19 1 0 -0.403121 -2.156569 1.776707 20 1 0 -0.911789 -1.179040 3.164671 21 1 0 -1.869000 -1.164336 1.672749 22 1 0 0.387285 -1.000788 -0.376057 23 1 0 -1.025732 0.061498 -0.392880 24 1 0 0.601233 0.761218 -0.415880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539836 0.000000 3 C 2.570048 1.563785 0.000000 4 C 3.130251 2.640253 1.520149 0.000000 5 C 3.421918 3.543480 2.588215 1.511776 0.000000 6 H 4.272364 4.453267 3.525761 2.169101 1.094795 7 H 2.792253 3.376118 2.873532 2.175303 1.096091 8 H 3.999577 4.028754 2.867196 2.156574 1.099053 9 C 4.104697 3.454093 2.499041 1.339606 2.483373 10 H 4.852088 4.422949 3.502747 2.123908 2.716510 11 H 4.484223 3.529710 2.736492 2.124398 3.488654 12 H 2.839505 2.166748 1.099238 2.141863 2.651138 13 H 3.490169 2.157105 1.097802 2.143633 3.430266 14 C 2.507432 1.541783 2.501329 3.921683 4.765409 15 H 3.477198 2.191975 2.728629 4.199561 5.251623 16 H 2.754254 2.191976 2.760133 4.179504 4.746749 17 H 2.760747 2.187257 3.476545 4.790454 5.592268 18 C 2.510497 1.539486 2.550395 3.194109 4.363960 19 H 2.783068 2.190691 2.818246 2.897087 4.016672 20 H 3.478769 2.189530 2.795711 3.541985 4.909749 21 H 2.738691 2.181488 3.510496 4.199775 5.232232 22 H 1.095678 2.194175 2.880623 2.877958 2.996252 23 H 1.097103 2.179479 3.521738 4.169703 4.490114 24 H 1.097087 2.193390 2.797497 3.385694 3.307070 6 7 8 9 10 6 H 0.000000 7 H 1.774528 0.000000 8 H 1.775337 1.756456 0.000000 9 C 2.609981 3.243660 3.181774 0.000000 10 H 2.377753 3.519043 3.453264 1.087946 0.000000 11 H 3.696911 4.185016 4.109601 1.087570 1.849625 12 H 3.705380 2.856313 2.528691 3.319164 4.218693 13 H 4.254809 3.896725 3.606417 2.649295 3.715503 14 C 5.771731 4.579993 4.991005 4.767646 5.800686 15 H 6.228527 5.269872 5.411632 4.858128 5.939005 16 H 5.819937 4.502191 4.760710 5.225019 6.223454 17 H 6.564138 5.262576 5.908947 5.571361 6.574006 18 C 5.042252 4.303871 5.064298 3.432547 4.339641 19 H 4.489149 4.008621 4.882915 2.859077 3.592172 20 H 5.573199 5.048389 5.510077 3.553396 4.517139 21 H 5.906121 4.997053 5.955548 4.465640 5.307054 22 H 3.632646 2.304446 3.802089 3.697770 4.251585 23 H 5.288158 3.786097 5.079415 5.033046 5.772553 24 H 4.244637 2.557209 3.630357 4.571501 5.282330 11 12 13 14 15 11 H 0.000000 12 H 3.691930 0.000000 13 H 2.490791 1.759375 0.000000 14 C 4.692197 2.632367 2.699783 0.000000 15 H 4.576568 2.934063 2.465545 1.097160 0.000000 16 H 5.309409 2.428586 3.095039 1.097202 1.773509 17 H 5.450743 3.668343 3.700005 1.096994 1.772651 18 C 3.164083 3.478203 2.722979 2.508371 2.774156 19 H 2.680760 3.839670 3.099421 3.477710 3.780648 20 H 2.973501 3.747125 2.513585 2.750740 2.562652 21 H 4.198580 4.317314 3.727024 2.758304 3.136022 22 H 4.219899 3.309114 3.847246 3.478205 4.344789 23 H 5.298175 3.799198 4.315996 2.718937 3.741770 24 H 5.087389 2.630987 3.797017 2.788929 3.795065 16 17 18 19 20 16 H 0.000000 17 H 1.772916 0.000000 18 C 3.477645 2.743314 0.000000 19 H 4.342793 3.763103 1.095085 0.000000 20 H 3.774237 3.074023 1.097394 1.772217 0.000000 21 H 3.762609 2.537250 1.097067 1.773171 1.772654 22 H 3.786206 3.755442 2.746334 2.568066 3.775729 23 H 3.049723 2.514710 2.771988 3.164581 3.769362 24 H 2.584247 3.157179 3.480808 3.785452 4.344443 21 22 23 24 21 H 0.000000 22 H 3.052077 0.000000 23 H 2.545701 1.767866 0.000000 24 H 3.764596 1.775394 1.771200 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.009269 -1.182446 1.019794 2 6 0 -1.086477 -0.016704 0.016708 3 6 0 0.173715 0.038614 -0.907564 4 6 0 1.536992 0.130769 -0.241353 5 6 0 2.265149 -1.166818 0.026081 6 1 0 3.229147 -0.995385 0.515872 7 1 0 1.678195 -1.846414 0.654611 8 1 0 2.452138 -1.701943 -0.915509 9 6 0 2.102070 1.311122 0.044999 10 1 0 3.081285 1.377766 0.514385 11 1 0 1.609134 2.253163 -0.183871 12 1 0 0.155595 -0.853985 -1.548863 13 1 0 0.045074 0.901741 -1.573623 14 6 0 -2.314058 -0.221060 -0.893444 15 1 0 -2.399474 0.585969 -1.631799 16 1 0 -2.249756 -1.170690 -1.439265 17 1 0 -3.239064 -0.235041 -0.303898 18 6 0 -1.249135 1.305776 0.787816 19 1 0 -0.388341 1.498227 1.436820 20 1 0 -1.349124 2.155400 0.100492 21 1 0 -2.147501 1.276665 1.416820 22 1 0 -0.191958 -1.044732 1.736417 23 1 0 -1.941520 -1.254517 1.593682 24 1 0 -0.857755 -2.141744 0.509509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9676895 1.3346292 1.1875626 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5519740812 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000204 -0.000002 -0.000123 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1531 491. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1134 876. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478960509 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001117 -0.000014094 -0.000065588 2 6 0.000048424 -0.000031890 0.000062733 3 6 -0.000078289 0.000083372 -0.000031406 4 6 0.000024249 -0.000069377 -0.000017076 5 6 0.000040070 0.000010561 0.000006330 6 1 -0.000012729 0.000003105 0.000007728 7 1 0.000000625 0.000004322 0.000008221 8 1 -0.000016965 0.000000028 -0.000009124 9 6 -0.000029902 -0.000000475 -0.000000304 10 1 0.000003420 0.000009434 0.000001672 11 1 0.000004617 0.000002950 -0.000004957 12 1 -0.000009528 -0.000019958 -0.000004392 13 1 0.000016614 -0.000012491 -0.000000889 14 6 -0.000021392 0.000039246 0.000007027 15 1 0.000005417 -0.000003404 -0.000004666 16 1 -0.000002405 -0.000010650 0.000010481 17 1 0.000018942 -0.000008683 -0.000005992 18 6 -0.000019534 -0.000002533 -0.000015158 19 1 0.000005441 0.000001705 0.000014575 20 1 0.000004300 -0.000003141 -0.000003185 21 1 0.000021928 0.000009778 0.000003303 22 1 -0.000010525 0.000015886 0.000014206 23 1 0.000006051 -0.000005881 0.000011750 24 1 0.000002287 0.000002188 0.000014712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083372 RMS 0.000023949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069483 RMS 0.000011198 Search for a local minimum. Step number 8 out of a maximum of 127 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 2 3 4 5 6 7 8 DE= -1.00D-06 DEPred=-8.91D-07 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 1.4270D+00 3.7953D-02 Trust test= 1.12D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00225 0.00273 0.00337 0.00387 Eigenvalues --- 0.00668 0.01504 0.02821 0.02860 0.04193 Eigenvalues --- 0.04729 0.04995 0.05286 0.05365 0.05378 Eigenvalues --- 0.05412 0.05439 0.05480 0.05496 0.05724 Eigenvalues --- 0.06874 0.07249 0.09786 0.13274 0.14576 Eigenvalues --- 0.14919 0.15662 0.15917 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.16030 0.16090 0.16175 0.16506 Eigenvalues --- 0.23865 0.25103 0.25994 0.27046 0.28111 Eigenvalues --- 0.28436 0.28729 0.31214 0.31521 0.32020 Eigenvalues --- 0.32118 0.32142 0.32152 0.32175 0.32182 Eigenvalues --- 0.32187 0.32199 0.32256 0.32278 0.32375 Eigenvalues --- 0.32445 0.32805 0.33561 0.33591 0.34797 Eigenvalues --- 0.56128 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.32868067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21453 -0.07765 -0.10234 -0.08753 0.05569 RFO-DIIS coefs: 0.00279 -0.00550 Iteration 1 RMS(Cart)= 0.00096856 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90987 0.00003 0.00014 -0.00003 0.00011 2.90998 R2 2.07053 -0.00002 0.00002 -0.00007 -0.00005 2.07048 R3 2.07322 -0.00001 -0.00002 -0.00002 -0.00004 2.07319 R4 2.07319 -0.00000 -0.00005 0.00003 -0.00001 2.07318 R5 2.95513 -0.00007 -0.00041 0.00002 -0.00039 2.95474 R6 2.91355 0.00002 -0.00002 0.00008 0.00006 2.91361 R7 2.90921 -0.00001 -0.00010 0.00002 -0.00008 2.90912 R8 2.87267 0.00004 0.00006 0.00010 0.00016 2.87283 R9 2.07726 -0.00002 0.00005 -0.00013 -0.00008 2.07718 R10 2.07455 -0.00000 0.00003 -0.00002 0.00001 2.07456 R11 2.85684 -0.00000 0.00009 -0.00009 -0.00000 2.85684 R12 2.53149 -0.00001 -0.00008 0.00004 -0.00004 2.53145 R13 2.06886 -0.00001 0.00002 -0.00005 -0.00002 2.06884 R14 2.07131 -0.00001 -0.00011 0.00009 -0.00002 2.07129 R15 2.07691 -0.00001 -0.00002 -0.00002 -0.00004 2.07686 R16 2.05592 -0.00001 -0.00004 0.00002 -0.00003 2.05589 R17 2.05521 -0.00001 0.00000 -0.00003 -0.00003 2.05518 R18 2.07333 -0.00001 -0.00002 -0.00000 -0.00002 2.07331 R19 2.07341 -0.00001 0.00002 -0.00006 -0.00004 2.07337 R20 2.07302 -0.00002 -0.00005 -0.00000 -0.00006 2.07296 R21 2.06941 -0.00000 -0.00005 0.00003 -0.00003 2.06938 R22 2.07377 -0.00000 -0.00005 0.00003 -0.00002 2.07376 R23 2.07316 -0.00002 0.00002 -0.00008 -0.00007 2.07309 A1 1.94799 -0.00001 0.00012 -0.00015 -0.00003 1.94796 A2 1.92611 -0.00001 0.00025 -0.00021 0.00004 1.92615 A3 1.94540 -0.00002 0.00004 -0.00015 -0.00011 1.94529 A4 1.87547 0.00001 -0.00011 0.00013 0.00002 1.87549 A5 1.88714 0.00001 -0.00014 0.00016 0.00002 1.88716 A6 1.87886 0.00001 -0.00017 0.00024 0.00007 1.87894 A7 1.95131 -0.00000 -0.00024 0.00001 -0.00023 1.95108 A8 1.90089 -0.00000 -0.00015 0.00013 -0.00001 1.90087 A9 1.90641 0.00000 -0.00001 0.00002 0.00001 1.90642 A10 1.87278 0.00000 0.00003 0.00005 0.00009 1.87286 A11 1.92923 0.00000 0.00053 -0.00034 0.00019 1.92942 A12 1.90225 -0.00000 -0.00018 0.00014 -0.00004 1.90222 A13 2.05535 0.00000 0.00007 -0.00013 -0.00006 2.05529 A14 1.87844 0.00000 0.00013 -0.00010 0.00003 1.87847 A15 1.86710 0.00001 0.00013 0.00006 0.00019 1.86729 A16 1.89620 0.00000 0.00025 -0.00024 0.00001 1.89621 A17 1.90003 -0.00002 -0.00037 0.00019 -0.00018 1.89985 A18 1.85724 0.00000 -0.00025 0.00026 0.00001 1.85725 A19 2.04592 -0.00001 -0.00011 -0.00002 -0.00012 2.04580 A20 2.12397 -0.00002 0.00004 -0.00003 0.00001 2.12398 A21 2.11215 0.00002 0.00004 0.00007 0.00011 2.11225 A22 1.94857 -0.00001 0.00010 -0.00010 0.00001 1.94858 A23 1.95594 -0.00001 0.00008 -0.00016 -0.00008 1.95585 A24 1.92656 0.00000 0.00010 -0.00006 0.00004 1.92660 A25 1.88816 0.00001 -0.00010 0.00013 0.00003 1.88819 A26 1.88569 0.00001 -0.00032 0.00036 0.00004 1.88573 A27 1.85511 -0.00001 0.00012 -0.00015 -0.00003 1.85507 A28 2.12453 -0.00001 -0.00013 0.00006 -0.00007 2.12446 A29 2.12591 0.00000 0.00003 -0.00001 0.00002 2.12593 A30 2.03273 0.00000 0.00010 -0.00005 0.00005 2.03278 A31 1.94095 -0.00000 0.00006 -0.00008 -0.00002 1.94094 A32 1.94091 0.00000 0.00021 -0.00014 0.00006 1.94097 A33 1.93458 -0.00002 0.00001 -0.00008 -0.00007 1.93451 A34 1.88222 -0.00000 -0.00016 0.00010 -0.00005 1.88217 A35 1.88115 0.00001 -0.00003 0.00011 0.00008 1.88123 A36 1.88151 0.00001 -0.00011 0.00011 0.00000 1.88151 A37 1.94418 0.00001 0.00024 -0.00014 0.00011 1.94429 A38 1.94013 0.00000 0.00003 -0.00003 -0.00001 1.94012 A39 1.92934 -0.00001 -0.00013 0.00001 -0.00013 1.92921 A40 1.88257 -0.00001 -0.00002 -0.00005 -0.00007 1.88250 A41 1.88446 0.00001 -0.00004 0.00012 0.00008 1.88455 A42 1.88077 0.00001 -0.00008 0.00010 0.00002 1.88079 D1 1.14596 0.00000 -0.00019 -0.00016 -0.00036 1.14561 D2 -3.07072 0.00000 -0.00039 -0.00001 -0.00040 -3.07112 D3 -0.99489 0.00000 -0.00070 0.00025 -0.00045 -0.99534 D4 -3.05300 -0.00000 -0.00010 -0.00023 -0.00033 -3.05333 D5 -0.98650 -0.00000 -0.00030 -0.00008 -0.00037 -0.98687 D6 1.08933 -0.00000 -0.00061 0.00018 -0.00042 1.08890 D7 -0.96620 0.00000 -0.00012 -0.00016 -0.00029 -0.96649 D8 1.10030 -0.00000 -0.00032 -0.00001 -0.00033 1.09997 D9 -3.10706 0.00000 -0.00063 0.00025 -0.00038 -3.10744 D10 -0.98012 -0.00001 -0.00054 0.00045 -0.00008 -0.98020 D11 1.16865 -0.00000 -0.00004 -0.00004 -0.00008 1.16857 D12 -3.12461 0.00001 -0.00020 0.00024 0.00004 -3.12457 D13 -3.06329 -0.00001 -0.00024 0.00025 0.00001 -3.06328 D14 -0.91452 -0.00000 0.00026 -0.00024 0.00002 -0.91450 D15 1.07540 0.00001 0.00010 0.00004 0.00014 1.07554 D16 1.14768 -0.00001 -0.00034 0.00024 -0.00010 1.14758 D17 -2.98674 -0.00000 0.00016 -0.00025 -0.00009 -2.98683 D18 -0.99681 0.00001 0.00000 0.00003 0.00003 -0.99678 D19 -3.13154 -0.00000 -0.00075 -0.00005 -0.00080 -3.13234 D20 -1.03356 -0.00000 -0.00077 -0.00007 -0.00084 -1.03440 D21 1.05926 -0.00000 -0.00076 -0.00008 -0.00084 1.05841 D22 -1.01631 -0.00000 -0.00111 0.00007 -0.00104 -1.01735 D23 1.08167 -0.00000 -0.00112 0.00005 -0.00108 1.08059 D24 -3.10870 -0.00000 -0.00112 0.00004 -0.00108 -3.10978 D25 1.07322 -0.00000 -0.00055 -0.00023 -0.00078 1.07245 D26 -3.11198 -0.00000 -0.00057 -0.00025 -0.00082 -3.11279 D27 -1.01917 -0.00000 -0.00056 -0.00026 -0.00082 -1.01998 D28 1.08232 0.00000 0.00025 -0.00003 0.00022 1.08254 D29 -3.10078 -0.00000 0.00040 -0.00021 0.00019 -3.10059 D30 -1.01288 -0.00000 0.00023 -0.00010 0.00013 -1.01275 D31 -1.07169 0.00001 0.00020 0.00017 0.00038 -1.07131 D32 1.02840 0.00000 0.00036 -0.00001 0.00035 1.02875 D33 3.11630 0.00000 0.00018 0.00010 0.00029 3.11659 D34 -3.12589 0.00001 -0.00004 0.00022 0.00018 -3.12571 D35 -1.02581 0.00000 0.00011 0.00004 0.00015 -1.02565 D36 1.06210 -0.00000 -0.00006 0.00015 0.00009 1.06219 D37 1.62183 0.00002 0.00177 -0.00014 0.00164 1.62347 D38 -1.57083 0.00001 0.00121 0.00041 0.00162 -1.56921 D39 -0.51793 0.00001 0.00133 0.00029 0.00162 -0.51631 D40 2.57259 0.00001 0.00077 0.00084 0.00161 2.57420 D41 -2.53365 0.00001 0.00169 0.00001 0.00170 -2.53195 D42 0.55687 0.00001 0.00113 0.00055 0.00168 0.55855 D43 -3.13124 -0.00000 -0.00045 0.00032 -0.00013 -3.13137 D44 -1.00990 -0.00000 -0.00045 0.00030 -0.00014 -1.01004 D45 1.05417 -0.00001 -0.00018 -0.00003 -0.00021 1.05396 D46 0.06106 0.00000 0.00011 -0.00022 -0.00011 0.06095 D47 2.18239 0.00000 0.00011 -0.00023 -0.00012 2.18227 D48 -2.03672 -0.00001 0.00038 -0.00057 -0.00019 -2.03691 D49 -3.13271 0.00001 0.00049 -0.00036 0.00014 -3.13258 D50 0.00321 0.00000 0.00050 -0.00054 -0.00003 0.00318 D51 -0.04411 0.00000 -0.00009 0.00021 0.00011 -0.04400 D52 3.09181 -0.00000 -0.00008 0.00003 -0.00006 3.09175 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003353 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-1.138763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008078 -0.051346 0.000748 2 6 0 -0.021194 -0.012567 1.540099 3 6 0 1.425026 -0.041445 2.133725 4 6 0 2.330072 -1.196909 1.737610 5 6 0 3.238581 -0.987012 0.547645 6 1 0 3.840545 -1.876909 0.337235 7 1 0 2.677573 -0.731381 -0.358619 8 1 0 3.924158 -0.148192 0.732654 9 6 0 2.369881 -2.334085 2.444531 10 1 0 3.023469 -3.158077 2.166218 11 1 0 1.755053 -2.480667 3.329559 12 1 0 1.917403 0.901493 1.856842 13 1 0 1.323394 -0.029011 3.226749 14 6 0 -0.680117 1.302862 2.001249 15 1 0 -0.700727 1.373979 3.095897 16 1 0 -0.135953 2.175075 1.617926 17 1 0 -1.714410 1.368227 1.641672 18 6 0 -0.846626 -1.198982 2.070157 19 1 0 -0.403035 -2.156596 1.777954 20 1 0 -0.911626 -1.178443 3.165422 21 1 0 -1.868864 -1.164313 1.673537 22 1 0 0.387331 -1.001325 -0.375604 23 1 0 -1.026127 0.060325 -0.392569 24 1 0 0.600562 0.760739 -0.415979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539895 0.000000 3 C 2.569723 1.563579 0.000000 4 C 3.129849 2.640101 1.520235 0.000000 5 C 3.422771 3.544100 2.588190 1.511774 0.000000 6 H 4.272915 4.453726 3.525767 2.169096 1.094782 7 H 2.793621 3.377154 2.873442 2.175236 1.096080 8 H 4.000944 4.029413 2.867065 2.156584 1.099029 9 C 4.103373 3.453214 2.499110 1.339586 2.483430 10 H 4.850909 4.422243 3.502781 2.123837 2.716537 11 H 4.482322 3.528277 2.736556 2.124378 3.488682 12 H 2.839096 2.166562 1.099196 2.141916 2.650653 13 H 3.490043 2.157076 1.097810 2.143577 3.429768 14 C 2.507493 1.541814 2.501267 3.921683 4.765782 15 H 3.477250 2.191982 2.729107 4.200019 5.252239 16 H 2.754736 2.192032 2.759649 4.179221 4.746765 17 H 2.760324 2.187210 3.476399 4.790299 5.592510 18 C 2.510515 1.539441 2.550359 3.194057 4.364847 19 H 2.783259 2.190716 2.818198 2.896982 4.017830 20 H 3.478780 2.189477 2.795908 3.542258 4.910562 21 H 2.738511 2.181331 3.510315 4.199552 5.233074 22 H 1.095650 2.194186 2.880088 2.877181 2.997035 23 H 1.097083 2.179543 3.521458 4.169217 4.490952 24 H 1.097081 2.193359 2.797182 3.385490 3.307923 6 7 8 9 10 6 H 0.000000 7 H 1.774528 0.000000 8 H 1.775334 1.756406 0.000000 9 C 2.610088 3.243607 3.181891 0.000000 10 H 2.377852 3.518991 3.453369 1.087933 0.000000 11 H 3.696999 4.184938 4.109668 1.087554 1.849629 12 H 3.705024 2.855242 2.528380 3.319501 4.218911 13 H 4.254417 3.896408 3.605370 2.649598 3.715647 14 C 5.772024 4.580525 4.991417 4.767218 5.800322 15 H 6.229096 5.270592 5.412161 4.858256 5.939147 16 H 5.819904 4.502238 4.760860 5.224463 6.222948 17 H 6.564296 5.262988 5.909255 5.570739 6.573437 18 C 5.043032 4.305529 5.064924 3.431404 4.338768 19 H 4.490197 4.010777 4.883743 2.857428 3.590911 20 H 5.574013 5.049860 5.510407 3.552954 4.516894 21 H 5.906847 4.998718 5.956246 4.464276 5.305917 22 H 3.633107 2.306159 3.803317 3.695932 4.249901 23 H 5.288665 3.787525 5.080839 5.031422 5.771025 24 H 4.245234 2.558064 3.632053 4.570662 5.281604 11 12 13 14 15 11 H 0.000000 12 H 3.692460 0.000000 13 H 2.491488 1.759355 0.000000 14 C 4.691433 2.632311 2.699961 0.000000 15 H 4.576434 2.934809 2.466286 1.097149 0.000000 16 H 5.308627 2.428037 3.094511 1.097182 1.773450 17 H 5.449781 3.667998 3.700405 1.096965 1.772669 18 C 3.161888 3.478125 2.723145 2.508325 2.773726 19 H 2.677656 3.839605 3.099384 3.477712 3.780284 20 H 2.972188 3.747255 2.514014 2.750594 2.562063 21 H 4.196185 4.317056 3.727182 2.758163 3.135375 22 H 4.217505 3.308422 3.846889 3.478240 4.344797 23 H 5.295832 3.798918 4.315981 2.719188 3.741787 24 H 5.086120 2.630513 3.796796 2.788732 3.795088 16 17 18 19 20 16 H 0.000000 17 H 1.772878 0.000000 18 C 3.477619 2.743576 0.000000 19 H 4.342846 3.763330 1.095070 0.000000 20 H 3.773923 3.074378 1.097384 1.772150 0.000000 21 H 3.762656 2.537445 1.097033 1.773184 1.772632 22 H 3.786490 3.755196 2.746537 2.568490 3.775914 23 H 3.050683 2.514454 2.771840 3.164515 3.769212 24 H 2.584486 3.156274 3.480766 3.785683 4.344372 21 22 23 24 21 H 0.000000 22 H 3.052206 0.000000 23 H 2.545337 1.767838 0.000000 24 H 3.764302 1.775378 1.771226 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.008757 -1.181098 1.021494 2 6 0 -1.086422 -0.016798 0.016681 3 6 0 0.173604 0.037221 -0.907546 4 6 0 1.536896 0.130701 -0.241355 5 6 0 2.266074 -1.166288 0.026192 6 1 0 3.230004 -0.994051 0.515806 7 1 0 1.679673 -1.846148 0.654933 8 1 0 2.453270 -1.701493 -0.915285 9 6 0 2.100947 1.311576 0.044776 10 1 0 3.080165 1.379074 0.514003 11 1 0 1.607222 2.253147 -0.184255 12 1 0 0.155675 -0.856380 -1.547382 13 1 0 0.045068 0.899278 -1.575021 14 6 0 -2.314061 -0.222875 -0.893059 15 1 0 -2.400251 0.583476 -1.632049 16 1 0 -2.249170 -1.172857 -1.438156 17 1 0 -3.238860 -0.237124 -0.303250 18 6 0 -1.249475 1.306714 0.785843 19 1 0 -0.388667 1.500608 1.434374 20 1 0 -1.349983 2.155263 0.097283 21 1 0 -2.147720 1.278043 1.414979 22 1 0 -0.191177 -1.042269 1.737552 23 1 0 -1.940753 -1.252410 1.595854 24 1 0 -0.857336 -2.141072 0.512466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9678619 1.3346935 1.1876038 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5593664467 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000535 -0.000019 -0.000152 Ang= 0.06 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. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1077 986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1544. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-15 for 1553 495. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478960626 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0103 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000001323 -0.000000316 -0.000030582 2 6 0.000007596 -0.000003310 -0.000004001 3 6 -0.000009687 0.000026324 0.000018830 4 6 0.000014924 -0.000016906 -0.000018112 5 6 0.000022356 -0.000005685 0.000015721 6 1 -0.000006828 -0.000002439 0.000002518 7 1 -0.000010973 0.000005775 -0.000006724 8 1 -0.000007112 0.000007589 -0.000002056 9 6 -0.000009559 -0.000002115 -0.000002133 10 1 0.000003616 -0.000004193 0.000001045 11 1 0.000002908 -0.000000777 0.000001316 12 1 0.000003427 -0.000004988 -0.000005209 13 1 0.000003570 0.000000429 -0.000000440 14 6 -0.000006663 0.000016732 0.000006112 15 1 0.000002812 -0.000004543 0.000002557 16 1 0.000004532 -0.000004428 -0.000003185 17 1 -0.000001624 -0.000004985 -0.000001322 18 6 -0.000017042 -0.000002673 -0.000000417 19 1 0.000003898 0.000000034 -0.000001257 20 1 0.000001653 -0.000000208 0.000005545 21 1 -0.000000660 -0.000000861 0.000000644 22 1 0.000001257 -0.000001528 0.000008822 23 1 -0.000002684 -0.000000615 0.000006490 24 1 0.000001607 0.000003685 0.000005839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030582 RMS 0.000008642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021032 RMS 0.000004572 Search for a local minimum. Step number 9 out of a maximum of 127 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 2 3 4 5 6 7 8 9 DE= -1.17D-07 DEPred=-1.14D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.11D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00230 0.00287 0.00322 0.00377 Eigenvalues --- 0.00629 0.01502 0.02825 0.02864 0.04305 Eigenvalues --- 0.04731 0.04940 0.05262 0.05333 0.05365 Eigenvalues --- 0.05401 0.05440 0.05495 0.05498 0.05719 Eigenvalues --- 0.06875 0.07233 0.09678 0.13327 0.14610 Eigenvalues --- 0.14914 0.15542 0.15818 0.15968 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16024 0.16052 0.16078 0.16158 0.16629 Eigenvalues --- 0.23806 0.25060 0.26364 0.27252 0.27950 Eigenvalues --- 0.28623 0.28839 0.31509 0.31754 0.31964 Eigenvalues --- 0.32116 0.32148 0.32152 0.32174 0.32183 Eigenvalues --- 0.32198 0.32208 0.32256 0.32303 0.32384 Eigenvalues --- 0.32504 0.32807 0.33588 0.33682 0.35231 Eigenvalues --- 0.56271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.29898265D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02965 0.04269 -0.09986 0.02635 -0.00477 RFO-DIIS coefs: 0.01018 -0.00242 -0.00181 Iteration 1 RMS(Cart)= 0.00029234 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90998 0.00001 0.00001 0.00004 0.00005 2.91003 R2 2.07048 -0.00000 -0.00003 0.00002 -0.00001 2.07047 R3 2.07319 -0.00000 -0.00001 0.00001 -0.00000 2.07318 R4 2.07318 0.00000 -0.00001 0.00001 0.00000 2.07318 R5 2.95474 0.00001 0.00000 -0.00002 -0.00002 2.95472 R6 2.91361 0.00000 0.00002 -0.00000 0.00002 2.91363 R7 2.90912 0.00001 -0.00003 0.00006 0.00003 2.90915 R8 2.87283 0.00002 0.00002 0.00006 0.00008 2.87291 R9 2.07718 -0.00000 -0.00002 0.00001 -0.00001 2.07717 R10 2.07456 -0.00000 -0.00001 0.00001 0.00000 2.07456 R11 2.85684 -0.00001 0.00002 -0.00005 -0.00002 2.85682 R12 2.53145 0.00001 -0.00001 0.00001 0.00000 2.53146 R13 2.06884 -0.00000 -0.00001 0.00000 -0.00001 2.06883 R14 2.07129 0.00001 -0.00002 0.00005 0.00003 2.07132 R15 2.07686 0.00000 -0.00002 0.00002 -0.00000 2.07686 R16 2.05589 0.00000 -0.00001 0.00002 0.00001 2.05591 R17 2.05518 -0.00000 -0.00000 -0.00000 -0.00000 2.05518 R18 2.07331 0.00000 -0.00001 0.00002 0.00000 2.07332 R19 2.07337 -0.00000 -0.00002 0.00001 -0.00000 2.07337 R20 2.07296 0.00000 -0.00001 0.00001 -0.00000 2.07296 R21 2.06938 0.00000 -0.00001 0.00001 0.00000 2.06938 R22 2.07376 0.00001 -0.00001 0.00002 0.00001 2.07377 R23 2.07309 0.00000 -0.00002 0.00001 -0.00000 2.07309 A1 1.94796 -0.00001 0.00001 -0.00007 -0.00006 1.94790 A2 1.92615 -0.00001 -0.00002 0.00000 -0.00002 1.92612 A3 1.94529 -0.00001 -0.00003 -0.00001 -0.00004 1.94525 A4 1.87549 0.00001 0.00000 0.00004 0.00004 1.87553 A5 1.88716 0.00001 0.00002 0.00002 0.00004 1.88721 A6 1.87894 0.00001 0.00002 0.00003 0.00005 1.87899 A7 1.95108 -0.00000 0.00005 -0.00007 -0.00003 1.95105 A8 1.90087 0.00000 -0.00003 0.00003 0.00000 1.90088 A9 1.90642 -0.00000 -0.00002 0.00002 0.00000 1.90642 A10 1.87286 -0.00000 0.00002 -0.00002 -0.00000 1.87286 A11 1.92942 0.00000 -0.00001 0.00007 0.00005 1.92947 A12 1.90222 -0.00000 -0.00000 -0.00003 -0.00003 1.90219 A13 2.05529 -0.00000 0.00006 -0.00009 -0.00003 2.05526 A14 1.87847 0.00000 0.00004 -0.00003 0.00001 1.87848 A15 1.86729 0.00000 -0.00006 0.00013 0.00007 1.86736 A16 1.89621 -0.00000 0.00003 -0.00009 -0.00007 1.89614 A17 1.89985 0.00000 -0.00010 0.00010 -0.00000 1.89985 A18 1.85725 0.00000 0.00003 -0.00001 0.00002 1.85727 A19 2.04580 -0.00001 0.00004 -0.00010 -0.00006 2.04573 A20 2.12398 0.00001 -0.00005 0.00007 0.00002 2.12401 A21 2.11225 0.00001 0.00000 0.00003 0.00003 2.11229 A22 1.94858 -0.00000 -0.00002 0.00001 -0.00001 1.94857 A23 1.95585 -0.00001 0.00002 -0.00010 -0.00008 1.95578 A24 1.92660 -0.00000 0.00001 0.00000 0.00001 1.92661 A25 1.88819 0.00001 -0.00000 0.00003 0.00003 1.88822 A26 1.88573 0.00001 0.00003 0.00006 0.00009 1.88582 A27 1.85507 -0.00000 -0.00003 -0.00000 -0.00003 1.85504 A28 2.12446 0.00000 -0.00001 0.00000 -0.00000 2.12445 A29 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A30 2.03278 -0.00000 0.00001 -0.00001 -0.00001 2.03277 A31 1.94094 -0.00001 -0.00002 -0.00001 -0.00003 1.94090 A32 1.94097 -0.00001 0.00000 -0.00004 -0.00003 1.94094 A33 1.93451 -0.00000 -0.00001 -0.00002 -0.00003 1.93448 A34 1.88217 0.00001 -0.00000 0.00003 0.00003 1.88219 A35 1.88123 0.00000 0.00002 0.00001 0.00004 1.88126 A36 1.88151 0.00001 0.00000 0.00004 0.00004 1.88155 A37 1.94429 -0.00001 -0.00000 -0.00002 -0.00002 1.94426 A38 1.94012 -0.00000 -0.00003 0.00003 -0.00000 1.94012 A39 1.92921 0.00000 -0.00001 0.00002 0.00001 1.92923 A40 1.88250 0.00000 -0.00001 -0.00001 -0.00001 1.88249 A41 1.88455 0.00000 0.00004 -0.00002 0.00002 1.88456 A42 1.88079 0.00000 0.00001 -0.00000 0.00001 1.88081 D1 1.14561 0.00000 -0.00026 0.00000 -0.00026 1.14535 D2 -3.07112 -0.00000 -0.00023 -0.00005 -0.00028 -3.07140 D3 -0.99534 -0.00000 -0.00026 -0.00005 -0.00031 -0.99566 D4 -3.05333 0.00000 -0.00027 0.00001 -0.00026 -3.05359 D5 -0.98687 -0.00000 -0.00024 -0.00004 -0.00028 -0.98715 D6 1.08890 -0.00000 -0.00027 -0.00004 -0.00031 1.08859 D7 -0.96649 0.00000 -0.00027 0.00003 -0.00024 -0.96673 D8 1.09997 0.00000 -0.00024 -0.00002 -0.00026 1.09971 D9 -3.10744 -0.00000 -0.00027 -0.00002 -0.00029 -3.10773 D10 -0.98020 0.00000 -0.00010 0.00020 0.00010 -0.98011 D11 1.16857 -0.00000 0.00001 -0.00002 -0.00001 1.16857 D12 -3.12457 0.00000 0.00004 0.00002 0.00005 -3.12451 D13 -3.06328 0.00000 -0.00011 0.00022 0.00011 -3.06317 D14 -0.91450 -0.00000 0.00001 0.00000 0.00001 -0.91449 D15 1.07554 0.00000 0.00004 0.00003 0.00007 1.07561 D16 1.14758 0.00000 -0.00010 0.00022 0.00012 1.14770 D17 -2.98683 -0.00000 0.00001 0.00001 0.00002 -2.98681 D18 -0.99678 0.00000 0.00004 0.00004 0.00008 -0.99671 D19 -3.13234 0.00000 -0.00007 0.00017 0.00010 -3.13224 D20 -1.03440 0.00000 -0.00008 0.00017 0.00009 -1.03430 D21 1.05841 0.00000 -0.00008 0.00018 0.00010 1.05851 D22 -1.01735 0.00000 -0.00002 0.00009 0.00007 -1.01728 D23 1.08059 -0.00000 -0.00003 0.00009 0.00006 1.08065 D24 -3.10978 0.00000 -0.00003 0.00010 0.00007 -3.10972 D25 1.07245 0.00000 -0.00003 0.00015 0.00011 1.07256 D26 -3.11279 0.00000 -0.00004 0.00015 0.00010 -3.11269 D27 -1.01998 0.00000 -0.00004 0.00015 0.00011 -1.01987 D28 1.08254 0.00000 -0.00006 0.00004 -0.00003 1.08251 D29 -3.10059 -0.00000 -0.00010 0.00003 -0.00006 -3.10065 D30 -1.01275 0.00000 -0.00011 0.00007 -0.00004 -1.01279 D31 -1.07131 -0.00000 -0.00010 0.00007 -0.00003 -1.07134 D32 1.02875 -0.00000 -0.00014 0.00007 -0.00007 1.02868 D33 3.11659 -0.00000 -0.00015 0.00010 -0.00005 3.11654 D34 -3.12571 0.00000 -0.00011 0.00007 -0.00004 -3.12575 D35 -1.02565 -0.00000 -0.00014 0.00007 -0.00008 -1.02573 D36 1.06219 0.00000 -0.00015 0.00010 -0.00005 1.06213 D37 1.62347 0.00000 0.00048 -0.00007 0.00041 1.62388 D38 -1.56921 0.00000 0.00038 -0.00003 0.00035 -1.56886 D39 -0.51631 0.00000 0.00036 0.00012 0.00047 -0.51584 D40 2.57420 0.00000 0.00025 0.00016 0.00041 2.57461 D41 -2.53195 0.00000 0.00036 0.00012 0.00049 -2.53147 D42 0.55855 0.00000 0.00026 0.00017 0.00043 0.55898 D43 -3.13137 0.00000 -0.00022 0.00002 -0.00019 -3.13156 D44 -1.01004 0.00000 -0.00022 0.00000 -0.00022 -1.01026 D45 1.05396 -0.00001 -0.00024 -0.00006 -0.00030 1.05366 D46 0.06095 0.00000 -0.00011 -0.00002 -0.00013 0.06082 D47 2.18227 0.00000 -0.00011 -0.00004 -0.00016 2.18211 D48 -2.03691 -0.00001 -0.00013 -0.00011 -0.00024 -2.03715 D49 -3.13258 0.00000 0.00006 0.00005 0.00010 -3.13247 D50 0.00318 -0.00000 0.00011 -0.00015 -0.00004 0.00314 D51 -0.04400 0.00000 -0.00005 0.00009 0.00004 -0.04396 D52 3.09175 -0.00000 0.00000 -0.00010 -0.00010 3.09165 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.134788D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5636 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5418 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5394 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5202 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5118 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,8) 1.099 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0876 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R20 R(14,17) 1.097 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.6098 -DE/DX = 0.0 ! ! A2 A(2,1,23) 110.36 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.4569 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.4576 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.1265 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.6551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7885 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.912 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.2297 -DE/DX = 0.0 ! ! A10 A(3,2,14) 107.3071 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.5477 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.9889 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.7596 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.6285 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.9877 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.6448 -DE/DX = 0.0 ! ! A17 A(4,3,13) 108.8534 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.4125 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.2154 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.6953 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.0232 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6452 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.0622 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.3859 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.1856 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.0445 -DE/DX = 0.0 ! ! A27 A(7,5,8) 106.2879 -DE/DX = 0.0 ! ! A28 A(4,9,10) 121.7224 -DE/DX = 0.0 ! ! A29 A(4,9,11) 121.8069 -DE/DX = 0.0 ! ! A30 A(10,9,11) 116.4699 -DE/DX = 0.0 ! ! A31 A(2,14,15) 111.2074 -DE/DX = 0.0 ! ! A32 A(2,14,16) 111.2095 -DE/DX = 0.0 ! ! A33 A(2,14,17) 110.8393 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.8401 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7865 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8026 -DE/DX = 0.0 ! ! A37 A(2,18,19) 111.3993 -DE/DX = 0.0 ! ! A38 A(2,18,20) 111.1609 -DE/DX = 0.0 ! ! A39 A(2,18,21) 110.5358 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.8593 -DE/DX = 0.0 ! ! A41 A(19,18,21) 107.9765 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.7615 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 65.6383 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) -175.962 -DE/DX = 0.0 ! ! D3 D(22,1,2,18) -57.0291 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -174.9431 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -56.5435 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) 62.3895 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -55.3758 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 63.0239 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) -178.0432 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -56.1615 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 66.9544 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -179.0244 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -175.5129 -DE/DX = 0.0 ! ! D14 D(14,2,3,12) -52.397 -DE/DX = 0.0 ! ! D15 D(14,2,3,13) 61.6242 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 65.7514 -DE/DX = 0.0 ! ! D17 D(18,2,3,12) -171.1328 -DE/DX = 0.0 ! ! D18 D(18,2,3,13) -57.1116 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -179.4699 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -59.2665 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) 60.6427 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -58.29 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 61.9134 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) -178.1774 -DE/DX = 0.0 ! ! D25 D(18,2,14,15) 61.4467 -DE/DX = 0.0 ! ! D26 D(18,2,14,16) -178.3499 -DE/DX = 0.0 ! ! D27 D(18,2,14,17) -58.4407 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) 62.0247 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -177.6506 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) -58.0262 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) -61.3815 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 58.9431 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) 178.5675 -DE/DX = 0.0 ! ! D34 D(14,2,18,19) -179.0901 -DE/DX = 0.0 ! ! D35 D(14,2,18,20) -58.7655 -DE/DX = 0.0 ! ! D36 D(14,2,18,21) 60.8589 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 93.018 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) -89.909 -DE/DX = 0.0 ! ! D39 D(12,3,4,5) -29.5824 -DE/DX = 0.0 ! ! D40 D(12,3,4,9) 147.4906 -DE/DX = 0.0 ! ! D41 D(13,3,4,5) -145.0703 -DE/DX = 0.0 ! ! D42 D(13,3,4,9) 32.0027 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -179.4141 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) -57.8712 -DE/DX = 0.0 ! ! D45 D(3,4,5,8) 60.3875 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 3.492 -DE/DX = 0.0 ! ! D47 D(9,4,5,7) 125.0349 -DE/DX = 0.0 ! ! D48 D(9,4,5,8) -116.7063 -DE/DX = 0.0 ! ! D49 D(3,4,9,10) -179.4834 -DE/DX = 0.0 ! ! D50 D(3,4,9,11) 0.1821 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -2.521 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) 177.1445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008078 -0.051346 0.000748 2 6 0 -0.021194 -0.012567 1.540099 3 6 0 1.425026 -0.041445 2.133725 4 6 0 2.330072 -1.196909 1.737610 5 6 0 3.238581 -0.987012 0.547645 6 1 0 3.840545 -1.876909 0.337235 7 1 0 2.677573 -0.731381 -0.358619 8 1 0 3.924158 -0.148192 0.732654 9 6 0 2.369881 -2.334085 2.444531 10 1 0 3.023469 -3.158077 2.166218 11 1 0 1.755053 -2.480667 3.329559 12 1 0 1.917403 0.901493 1.856842 13 1 0 1.323394 -0.029011 3.226749 14 6 0 -0.680117 1.302862 2.001249 15 1 0 -0.700727 1.373979 3.095897 16 1 0 -0.135953 2.175075 1.617926 17 1 0 -1.714410 1.368227 1.641672 18 6 0 -0.846626 -1.198982 2.070157 19 1 0 -0.403035 -2.156596 1.777954 20 1 0 -0.911626 -1.178443 3.165422 21 1 0 -1.868864 -1.164313 1.673537 22 1 0 0.387331 -1.001325 -0.375604 23 1 0 -1.026127 0.060325 -0.392569 24 1 0 0.600562 0.760739 -0.415979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539895 0.000000 3 C 2.569723 1.563579 0.000000 4 C 3.129849 2.640101 1.520235 0.000000 5 C 3.422771 3.544100 2.588190 1.511774 0.000000 6 H 4.272915 4.453726 3.525767 2.169096 1.094782 7 H 2.793621 3.377154 2.873442 2.175236 1.096080 8 H 4.000944 4.029413 2.867065 2.156584 1.099029 9 C 4.103373 3.453214 2.499110 1.339586 2.483430 10 H 4.850909 4.422243 3.502781 2.123837 2.716537 11 H 4.482322 3.528277 2.736556 2.124378 3.488682 12 H 2.839096 2.166562 1.099196 2.141916 2.650653 13 H 3.490043 2.157076 1.097810 2.143577 3.429768 14 C 2.507493 1.541814 2.501267 3.921683 4.765782 15 H 3.477250 2.191982 2.729107 4.200019 5.252239 16 H 2.754736 2.192032 2.759649 4.179221 4.746765 17 H 2.760324 2.187210 3.476399 4.790299 5.592510 18 C 2.510515 1.539441 2.550359 3.194057 4.364847 19 H 2.783259 2.190716 2.818198 2.896982 4.017830 20 H 3.478780 2.189477 2.795908 3.542258 4.910562 21 H 2.738511 2.181331 3.510315 4.199552 5.233074 22 H 1.095650 2.194186 2.880088 2.877181 2.997035 23 H 1.097083 2.179543 3.521458 4.169217 4.490952 24 H 1.097081 2.193359 2.797182 3.385490 3.307923 6 7 8 9 10 6 H 0.000000 7 H 1.774528 0.000000 8 H 1.775334 1.756406 0.000000 9 C 2.610088 3.243607 3.181891 0.000000 10 H 2.377852 3.518991 3.453369 1.087933 0.000000 11 H 3.696999 4.184938 4.109668 1.087554 1.849629 12 H 3.705024 2.855242 2.528380 3.319501 4.218911 13 H 4.254417 3.896408 3.605370 2.649598 3.715647 14 C 5.772024 4.580525 4.991417 4.767218 5.800322 15 H 6.229096 5.270592 5.412161 4.858256 5.939147 16 H 5.819904 4.502238 4.760860 5.224463 6.222948 17 H 6.564296 5.262988 5.909255 5.570739 6.573437 18 C 5.043032 4.305529 5.064924 3.431404 4.338768 19 H 4.490197 4.010777 4.883743 2.857428 3.590911 20 H 5.574013 5.049860 5.510407 3.552954 4.516894 21 H 5.906847 4.998718 5.956246 4.464276 5.305917 22 H 3.633107 2.306159 3.803317 3.695932 4.249901 23 H 5.288665 3.787525 5.080839 5.031422 5.771025 24 H 4.245234 2.558064 3.632053 4.570662 5.281604 11 12 13 14 15 11 H 0.000000 12 H 3.692460 0.000000 13 H 2.491488 1.759355 0.000000 14 C 4.691433 2.632311 2.699961 0.000000 15 H 4.576434 2.934809 2.466286 1.097149 0.000000 16 H 5.308627 2.428037 3.094511 1.097182 1.773450 17 H 5.449781 3.667998 3.700405 1.096965 1.772669 18 C 3.161888 3.478125 2.723145 2.508325 2.773726 19 H 2.677656 3.839605 3.099384 3.477712 3.780284 20 H 2.972188 3.747255 2.514014 2.750594 2.562063 21 H 4.196185 4.317056 3.727182 2.758163 3.135375 22 H 4.217505 3.308422 3.846889 3.478240 4.344797 23 H 5.295832 3.798918 4.315981 2.719188 3.741787 24 H 5.086120 2.630513 3.796796 2.788732 3.795088 16 17 18 19 20 16 H 0.000000 17 H 1.772878 0.000000 18 C 3.477619 2.743576 0.000000 19 H 4.342846 3.763330 1.095070 0.000000 20 H 3.773923 3.074378 1.097384 1.772150 0.000000 21 H 3.762656 2.537445 1.097033 1.773184 1.772632 22 H 3.786490 3.755196 2.746537 2.568490 3.775914 23 H 3.050683 2.514454 2.771840 3.164515 3.769212 24 H 2.584486 3.156274 3.480766 3.785683 4.344372 21 22 23 24 21 H 0.000000 22 H 3.052206 0.000000 23 H 2.545337 1.767838 0.000000 24 H 3.764302 1.775378 1.771226 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.008757 -1.181098 1.021494 2 6 0 -1.086422 -0.016798 0.016681 3 6 0 0.173604 0.037221 -0.907546 4 6 0 1.536896 0.130701 -0.241355 5 6 0 2.266074 -1.166288 0.026192 6 1 0 3.230004 -0.994051 0.515806 7 1 0 1.679673 -1.846148 0.654933 8 1 0 2.453270 -1.701493 -0.915285 9 6 0 2.100947 1.311576 0.044776 10 1 0 3.080165 1.379074 0.514003 11 1 0 1.607222 2.253147 -0.184255 12 1 0 0.155675 -0.856380 -1.547382 13 1 0 0.045068 0.899278 -1.575021 14 6 0 -2.314061 -0.222875 -0.893059 15 1 0 -2.400251 0.583476 -1.632049 16 1 0 -2.249170 -1.172857 -1.438156 17 1 0 -3.238860 -0.237124 -0.303250 18 6 0 -1.249475 1.306714 0.785843 19 1 0 -0.388667 1.500608 1.434374 20 1 0 -1.349983 2.155263 0.097283 21 1 0 -2.147720 1.278043 1.414979 22 1 0 -0.191177 -1.042269 1.737552 23 1 0 -1.940753 -1.252410 1.595854 24 1 0 -0.857336 -2.141072 0.512466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9678619 1.3346935 1.1876038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19487 -10.19143 -10.17752 -10.17551 -10.16774 Alpha occ. eigenvalues -- -10.16769 -10.16762 -10.16513 -0.82404 -0.78129 Alpha occ. eigenvalues -- -0.68614 -0.67897 -0.67458 -0.66819 -0.54171 Alpha occ. eigenvalues -- -0.51051 -0.45482 -0.45013 -0.44914 -0.42308 Alpha occ. eigenvalues -- -0.41783 -0.40234 -0.38375 -0.37673 -0.36384 Alpha occ. eigenvalues -- -0.35822 -0.35029 -0.34059 -0.32079 -0.31411 Alpha occ. eigenvalues -- -0.30627 -0.23934 Alpha virt. eigenvalues -- 0.02258 0.08073 0.12359 0.13145 0.13241 Alpha virt. eigenvalues -- 0.14001 0.15004 0.15664 0.16184 0.17335 Alpha virt. eigenvalues -- 0.17959 0.18328 0.19627 0.20924 0.21644 Alpha virt. eigenvalues -- 0.22734 0.22860 0.23101 0.23822 0.25714 Alpha virt. eigenvalues -- 0.26635 0.29126 0.33529 0.37780 0.49619 Alpha virt. eigenvalues -- 0.50529 0.50609 0.51766 0.53183 0.55288 Alpha virt. eigenvalues -- 0.57346 0.60506 0.61939 0.62844 0.64555 Alpha virt. eigenvalues -- 0.66993 0.68378 0.70179 0.72195 0.74464 Alpha virt. eigenvalues -- 0.75090 0.76753 0.81049 0.81466 0.84930 Alpha virt. eigenvalues -- 0.86700 0.88288 0.88377 0.88990 0.90082 Alpha virt. eigenvalues -- 0.91194 0.91901 0.92081 0.92970 0.94327 Alpha virt. eigenvalues -- 0.95221 0.96033 0.96525 0.98302 0.98761 Alpha virt. eigenvalues -- 0.99736 1.01131 1.04473 1.09202 1.18503 Alpha virt. eigenvalues -- 1.19373 1.27034 1.34793 1.39349 1.41296 Alpha virt. eigenvalues -- 1.49175 1.50773 1.52398 1.55196 1.61002 Alpha virt. eigenvalues -- 1.70002 1.73154 1.78970 1.81213 1.82435 Alpha virt. eigenvalues -- 1.85514 1.86652 1.88485 1.90695 1.92564 Alpha virt. eigenvalues -- 1.98477 2.00463 2.05647 2.10031 2.10496 Alpha virt. eigenvalues -- 2.13623 2.16114 2.19775 2.20617 2.24056 Alpha virt. eigenvalues -- 2.25542 2.26304 2.27423 2.27706 2.28748 Alpha virt. eigenvalues -- 2.38209 2.39191 2.44355 2.45116 2.53317 Alpha virt. eigenvalues -- 2.60014 2.66014 2.72089 2.72795 2.76974 Alpha virt. eigenvalues -- 2.84347 2.94967 4.11558 4.16914 4.22550 Alpha virt. eigenvalues -- 4.31547 4.31837 4.38486 4.53377 4.71132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166096 0.386899 -0.057235 -0.004562 -0.000628 -0.000047 2 C 0.386899 4.724045 0.373094 -0.030126 -0.001847 -0.000004 3 C -0.057235 0.373094 5.172103 0.381736 -0.064916 0.004588 4 C -0.004562 -0.030126 0.381736 4.561351 0.388677 -0.028756 5 C -0.000628 -0.001847 -0.064916 0.388677 5.185757 0.363879 6 H -0.000047 -0.000004 0.004588 -0.028756 0.363879 0.560793 7 H 0.002610 0.000263 -0.000292 -0.033034 0.361229 -0.027373 8 H 0.000047 -0.000133 -0.004021 -0.027864 0.360729 -0.027849 9 C -0.000637 -0.004956 -0.047152 0.677645 -0.058705 -0.005881 10 H -0.000006 -0.000005 0.005759 -0.022984 -0.012567 0.006828 11 H 0.000083 -0.000072 -0.011318 -0.027666 0.006704 -0.000003 12 H -0.006246 -0.036063 0.356005 -0.036701 -0.007094 0.000121 13 H 0.006238 -0.031492 0.353865 -0.029102 0.005262 -0.000190 14 C -0.061353 0.378980 -0.056668 0.004421 -0.000125 0.000003 15 H 0.005854 -0.029765 -0.004959 0.000053 0.000003 -0.000000 16 H -0.004938 -0.029158 -0.005529 0.000023 -0.000010 0.000000 17 H -0.004866 -0.027430 0.005165 -0.000120 0.000002 -0.000000 18 C -0.065868 0.390288 -0.056728 -0.008378 -0.000185 0.000003 19 H -0.004571 -0.027605 -0.006362 0.005936 -0.000005 0.000007 20 H 0.005789 -0.029443 -0.004606 -0.000141 0.000009 -0.000000 21 H -0.004880 -0.029580 0.005489 0.000180 0.000004 -0.000000 22 H 0.366084 -0.027546 -0.006285 0.005612 -0.001841 0.000124 23 H 0.365271 -0.028345 0.005513 -0.000023 0.000131 -0.000003 24 H 0.366139 -0.028837 -0.004167 -0.000683 -0.000477 0.000025 7 8 9 10 11 12 1 C 0.002610 0.000047 -0.000637 -0.000006 0.000083 -0.006246 2 C 0.000263 -0.000133 -0.004956 -0.000005 -0.000072 -0.036063 3 C -0.000292 -0.004021 -0.047152 0.005759 -0.011318 0.356005 4 C -0.033034 -0.027864 0.677645 -0.022984 -0.027666 -0.036701 5 C 0.361229 0.360729 -0.058705 -0.012567 0.006704 -0.007094 6 H -0.027373 -0.027849 -0.005881 0.006828 -0.000003 0.000121 7 H 0.564685 -0.035409 0.000829 0.000197 -0.000198 0.000061 8 H -0.035409 0.571661 -0.000224 0.000229 -0.000201 0.004438 9 C 0.000829 -0.000224 5.145372 0.355843 0.358931 0.004808 10 H 0.000197 0.000229 0.355843 0.574138 -0.043876 -0.000220 11 H -0.000198 -0.000201 0.358931 -0.043876 0.572365 0.000041 12 H 0.000061 0.004438 0.004808 -0.000220 0.000041 0.613425 13 H -0.000049 -0.000018 -0.010038 0.000013 0.005226 -0.036140 14 C -0.000052 0.000012 0.000058 0.000003 -0.000055 -0.005943 15 H -0.000001 0.000000 -0.000010 0.000000 -0.000000 -0.000185 16 H -0.000004 -0.000000 0.000002 -0.000000 -0.000000 0.005515 17 H 0.000001 -0.000000 -0.000000 -0.000000 0.000001 0.000015 18 C 0.000155 -0.000003 -0.001482 -0.000046 0.000429 0.006303 19 H -0.000128 0.000013 0.006500 0.000114 0.000126 0.000028 20 H -0.000003 0.000000 0.000063 0.000004 0.000796 -0.000032 21 H -0.000006 0.000000 0.000011 -0.000002 0.000020 -0.000172 22 H 0.001426 0.000097 0.000712 0.000014 -0.000002 -0.000051 23 H 0.000012 -0.000005 -0.000012 -0.000000 0.000000 -0.000088 24 H 0.001597 0.000066 0.000040 -0.000001 -0.000003 0.003884 13 14 15 16 17 18 1 C 0.006238 -0.061353 0.005854 -0.004938 -0.004866 -0.065868 2 C -0.031492 0.378980 -0.029765 -0.029158 -0.027430 0.390288 3 C 0.353865 -0.056668 -0.004959 -0.005529 0.005165 -0.056728 4 C -0.029102 0.004421 0.000053 0.000023 -0.000120 -0.008378 5 C 0.005262 -0.000125 0.000003 -0.000010 0.000002 -0.000185 6 H -0.000190 0.000003 -0.000000 0.000000 -0.000000 0.000003 7 H -0.000049 -0.000052 -0.000001 -0.000004 0.000001 0.000155 8 H -0.000018 0.000012 0.000000 -0.000000 -0.000000 -0.000003 9 C -0.010038 0.000058 -0.000010 0.000002 -0.000000 -0.001482 10 H 0.000013 0.000003 0.000000 -0.000000 -0.000000 -0.000046 11 H 0.005226 -0.000055 -0.000000 -0.000000 0.000001 0.000429 12 H -0.036140 -0.005943 -0.000185 0.005515 0.000015 0.006303 13 H 0.601820 -0.005788 0.005020 -0.000225 -0.000057 -0.008636 14 C -0.005788 5.168286 0.366407 0.366127 0.364818 -0.061990 15 H 0.005020 0.366407 0.579114 -0.030558 -0.030243 -0.004820 16 H -0.000225 0.366127 -0.030558 0.579040 -0.030232 0.005855 17 H -0.000057 0.364818 -0.030243 -0.030232 0.578401 -0.004742 18 C -0.008636 -0.061990 -0.004820 0.005855 -0.004742 5.169853 19 H 0.000071 0.005944 -0.000032 -0.000190 -0.000080 0.361193 20 H 0.004625 -0.004981 0.004049 -0.000041 -0.000118 0.365744 21 H 0.000050 -0.005314 -0.000132 -0.000035 0.004108 0.365600 22 H -0.000044 0.005851 -0.000191 -0.000039 -0.000078 -0.005297 23 H -0.000167 -0.006445 -0.000015 -0.000160 0.004503 -0.004681 24 H -0.000070 -0.004468 -0.000064 0.003911 -0.000112 0.005792 19 20 21 22 23 24 1 C -0.004571 0.005789 -0.004880 0.366084 0.365271 0.366139 2 C -0.027605 -0.029443 -0.029580 -0.027546 -0.028345 -0.028837 3 C -0.006362 -0.004606 0.005489 -0.006285 0.005513 -0.004167 4 C 0.005936 -0.000141 0.000180 0.005612 -0.000023 -0.000683 5 C -0.000005 0.000009 0.000004 -0.001841 0.000131 -0.000477 6 H 0.000007 -0.000000 -0.000000 0.000124 -0.000003 0.000025 7 H -0.000128 -0.000003 -0.000006 0.001426 0.000012 0.001597 8 H 0.000013 0.000000 0.000000 0.000097 -0.000005 0.000066 9 C 0.006500 0.000063 0.000011 0.000712 -0.000012 0.000040 10 H 0.000114 0.000004 -0.000002 0.000014 -0.000000 -0.000001 11 H 0.000126 0.000796 0.000020 -0.000002 0.000000 -0.000003 12 H 0.000028 -0.000032 -0.000172 -0.000051 -0.000088 0.003884 13 H 0.000071 0.004625 0.000050 -0.000044 -0.000167 -0.000070 14 C 0.005944 -0.004981 -0.005314 0.005851 -0.006445 -0.004468 15 H -0.000032 0.004049 -0.000132 -0.000191 -0.000015 -0.000064 16 H -0.000190 -0.000041 -0.000035 -0.000039 -0.000160 0.003911 17 H -0.000080 -0.000118 0.004108 -0.000078 0.004503 -0.000112 18 C 0.361193 0.365744 0.365600 -0.005297 -0.004681 0.005792 19 H 0.570525 -0.030323 -0.029959 0.004472 -0.000332 -0.000034 20 H -0.030323 0.582199 -0.030527 -0.000013 -0.000060 -0.000194 21 H -0.029959 -0.030527 0.582871 -0.000164 0.004099 -0.000037 22 H 0.004472 -0.000013 -0.000164 0.572792 -0.030671 -0.032329 23 H -0.000332 -0.000060 0.004099 -0.030671 0.581316 -0.030353 24 H -0.000034 -0.000194 -0.000037 -0.032329 -0.030353 0.578922 Mulliken charges: 1 1 C -0.455272 2 C 0.108839 3 C -0.333079 4 C 0.224504 5 C -0.523989 6 H 0.153736 7 H 0.163484 8 H 0.158434 9 C -0.421717 10 H 0.136563 11 H 0.138670 12 H 0.134290 13 H 0.139823 14 C -0.447727 15 H 0.140476 16 H 0.140648 17 H 0.141063 18 C -0.448358 19 H 0.144692 20 H 0.137207 21 H 0.138375 22 H 0.147369 23 H 0.140517 24 H 0.141453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025934 2 C 0.108839 3 C -0.058965 4 C 0.224504 5 C -0.048335 9 C -0.146485 14 C -0.025540 18 C -0.028083 Electronic spatial extent (au): = 1198.8163 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2827 Y= -0.5434 Z= -0.1404 Tot= 0.6284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1687 YY= -52.4871 ZZ= -53.8945 XY= -0.9216 XZ= 0.6022 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0147 YY= 0.6964 ZZ= -0.7111 XY= -0.9216 XZ= 0.6022 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9599 YYY= 0.1687 ZZZ= -0.4969 XYY= 0.8326 XXY= -1.6572 XXZ= 5.6799 XZZ= -1.3815 YZZ= -1.3881 YYZ= -2.7748 XYZ= 1.7937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.2580 YYYY= -399.6354 ZZZZ= -261.3056 XXXY= -2.2450 XXXZ= 5.1286 YYYX= 1.4074 YYYZ= -0.8805 ZZZX= -0.0864 ZZZY= 0.3180 XXYY= -236.0894 XXZZ= -211.8853 YYZZ= -110.5730 XXYZ= 3.7125 YYXZ= 2.7120 ZZXY= -3.9979 N-N= 3.975593664467D+02 E-N=-1.521172127428D+03 KE= 3.112675518701D+02 B after Tr= 0.004216 0.014733 0.001235 Rot= 0.999999 -0.000912 0.000655 -0.000021 Ang= -0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,3,A7,2,D6,0 H,9,B9,4,A8,3,D7,0 H,9,B10,4,A9,3,D8,0 H,3,B11,2,A10,1,D9,0 H,3,B12,2,A11,1,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 H,14,B16,2,A15,1,D14,0 C,2,B17,1,A16,3,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.53989512 B2=1.56357857 B3=1.52023481 B4=1.51177445 B5=1.09478245 B6=1.09608003 B7=1.09902909 B8=1.33958633 B9=1.08793253 B10=1.08755439 B11=1.09919622 B12=1.09780955 B13=1.54181434 B14=1.09714936 B15=1.09718163 B16=1.09696451 B17=1.53944131 B18=1.09506987 B19=1.09738441 B20=1.09703263 B21=1.09565031 B22=1.09708269 B23=1.09708094 A1=111.78848325 A2=117.7595827 A3=117.21543485 A4=111.64517339 A5=112.06216416 A6=110.38590976 A7=121.69530756 A8=121.7224153 A9=121.80694401 A10=107.62847772 A11=106.98768554 A12=108.91201612 A13=111.20740002 A14=111.20947652 A15=110.83933719 A16=109.22969189 A17=111.39933691 A18=111.1609136 A19=110.53575107 A20=111.60977345 A21=110.36000394 A22=111.45685789 D1=-56.16148645 D2=93.01800044 D3=-179.41409883 D4=-57.87124909 D5=60.38753683 D6=-89.90901325 D7=-179.483427 D8=0.18206663 D9=66.95435208 D10=-179.0244294 D11=118.39962639 D12=-179.46990565 D13=-59.26648492 D14=60.64267369 D15=-122.66740463 D16=62.02472815 D17=-177.65064739 D18=-58.02623866 D19=65.63834039 D20=-174.94308179 D21=-55.37576064 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C8H16\ZDANOVSKAIA\27-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity\\2,4,4-trimethyl-1-pentene C6H16 in H2O\\0,1\C,-0.0080784628,-0.0 513460877,0.0007476895\C,-0.0211944005,-0.0125670491,1.5400985674\C,1. 4250255308,-0.0414450357,2.1337246329\C,2.3300724654,-1.196909152,1.73 76102718\C,3.2385807916,-0.9870123688,0.5476447497\H,3.8405446841,-1.8 769089551,0.3372352616\H,2.6775733428,-0.7313809879,-0.3586193735\H,3. 9241584763,-0.1481919496,0.7326541565\C,2.3698810754,-2.3340854503,2.4 445309656\H,3.0234689066,-3.1580769181,2.1662178269\H,1.7550527744,-2. 4806665212,3.329559039\H,1.9174029107,0.9014934286,1.8568421613\H,1.32 33936255,-0.029011058,3.2267489561\C,-0.6801169894,1.3028615711,2.0012 493355\H,-0.7007272982,1.3739788198,3.0958973509\H,-0.135953345,2.1750 752098,1.6179259401\H,-1.7144104729,1.3682266873,1.6416724477\C,-0.846 6255507,-1.1989822591,2.0701569733\H,-0.4030353695,-2.1565956857,1.777 9544666\H,-0.9116257603,-1.1784425762,3.1654220687\H,-1.8688639649,-1. 1643126404,1.6735372151\H,0.3873311909,-1.0013252467,-0.3756037587\H,- 1.0261265007,0.0603252879,-0.3925691396\H,0.6005616843,0.7607392564,-0 .4159790234\\Version=ES64L-G16RevC.01\State=1-A\HF=-314.4789606\RMSD=3 .725e-09\RMSF=8.642e-06\Dipole=-0.0138276,0.2125566,-0.1254919\Quadrup ole=0.0130922,-0.1518952,0.138803,0.015768,-0.9584628,-0.0601743\PG=C0 1 [X(C8H16)]\\@ The archive entry for this job was punched. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 44 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 48.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 14:54:42 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-13362/527701/Gau-15955.chk" -------------------------------------- 2,4,4-trimethyl-1-pentene C6H16 in H2O -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0080784628,-0.0513460877,0.0007476895 C,0,-0.0211944005,-0.0125670491,1.5400985674 C,0,1.4250255308,-0.0414450357,2.1337246329 C,0,2.3300724654,-1.196909152,1.7376102718 C,0,3.2385807916,-0.9870123688,0.5476447497 H,0,3.8405446841,-1.8769089551,0.3372352616 H,0,2.6775733428,-0.7313809879,-0.3586193735 H,0,3.9241584763,-0.1481919496,0.7326541565 C,0,2.3698810754,-2.3340854503,2.4445309656 H,0,3.0234689066,-3.1580769181,2.1662178269 H,0,1.7550527744,-2.4806665212,3.329559039 H,0,1.9174029107,0.9014934286,1.8568421613 H,0,1.3233936255,-0.029011058,3.2267489561 C,0,-0.6801169894,1.3028615711,2.0012493355 H,0,-0.7007272982,1.3739788198,3.0958973509 H,0,-0.135953345,2.1750752098,1.6179259401 H,0,-1.7144104729,1.3682266873,1.6416724477 C,0,-0.8466255507,-1.1989822591,2.0701569733 H,0,-0.4030353695,-2.1565956857,1.7779544666 H,0,-0.9116257603,-1.1784425762,3.1654220687 H,0,-1.8688639649,-1.1643126404,1.6735372151 H,0,0.3873311909,-1.0013252467,-0.3756037587 H,0,-1.0261265007,0.0603252879,-0.3925691396 H,0,0.6005616843,0.7607392564,-0.4159790234 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0957 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5636 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5418 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5394 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5202 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0992 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5118 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0961 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.099 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0876 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.097 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 111.6098 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 110.36 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 111.4569 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 107.4576 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 108.1265 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 107.6551 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7885 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 108.912 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.2297 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 107.3071 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 110.5477 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 108.9889 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.7596 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.6285 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 106.9877 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 108.6448 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 108.8534 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 106.4125 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.2154 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 121.6953 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 121.0232 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.6452 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 112.0622 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 110.3859 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 108.1856 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.0445 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 106.2879 calculate D2E/DX2 analytically ! ! A28 A(4,9,10) 121.7224 calculate D2E/DX2 analytically ! ! A29 A(4,9,11) 121.8069 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 116.4699 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 111.2074 calculate D2E/DX2 analytically ! ! A32 A(2,14,16) 111.2095 calculate D2E/DX2 analytically ! ! A33 A(2,14,17) 110.8393 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.8401 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.7865 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.8026 calculate D2E/DX2 analytically ! ! A37 A(2,18,19) 111.3993 calculate D2E/DX2 analytically ! ! A38 A(2,18,20) 111.1609 calculate D2E/DX2 analytically ! ! A39 A(2,18,21) 110.5358 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 107.8593 calculate D2E/DX2 analytically ! ! A41 A(19,18,21) 107.9765 calculate D2E/DX2 analytically ! ! A42 A(20,18,21) 107.7615 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 65.6383 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,14) -175.962 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,18) -57.0291 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) -174.9431 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -56.5435 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,18) 62.3895 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -55.3758 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,14) 63.0239 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,18) -178.0432 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -56.1615 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 66.9544 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,13) -179.0244 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) -175.5129 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,12) -52.397 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,13) 61.6242 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,4) 65.7514 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,12) -171.1328 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,13) -57.1116 calculate D2E/DX2 analytically ! ! D19 D(1,2,14,15) -179.4699 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,16) -59.2665 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,17) 60.6427 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,15) -58.29 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,16) 61.9134 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,17) -178.1774 calculate D2E/DX2 analytically ! ! D25 D(18,2,14,15) 61.4467 calculate D2E/DX2 analytically ! ! D26 D(18,2,14,16) -178.3499 calculate D2E/DX2 analytically ! ! D27 D(18,2,14,17) -58.4407 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,19) 62.0247 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,20) -177.6506 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,21) -58.0262 calculate D2E/DX2 analytically ! ! D31 D(3,2,18,19) -61.3815 calculate D2E/DX2 analytically ! ! D32 D(3,2,18,20) 58.9431 calculate D2E/DX2 analytically ! ! D33 D(3,2,18,21) 178.5675 calculate D2E/DX2 analytically ! ! D34 D(14,2,18,19) -179.0901 calculate D2E/DX2 analytically ! ! D35 D(14,2,18,20) -58.7655 calculate D2E/DX2 analytically ! ! D36 D(14,2,18,21) 60.8589 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 93.018 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,9) -89.909 calculate D2E/DX2 analytically ! ! D39 D(12,3,4,5) -29.5824 calculate D2E/DX2 analytically ! ! D40 D(12,3,4,9) 147.4906 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,5) -145.0703 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,9) 32.0027 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -179.4141 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,7) -57.8712 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,8) 60.3875 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,6) 3.492 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,7) 125.0349 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,8) -116.7063 calculate D2E/DX2 analytically ! ! D49 D(3,4,9,10) -179.4834 calculate D2E/DX2 analytically ! ! D50 D(3,4,9,11) 0.1821 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) -2.521 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) 177.1445 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 -0.008078 -0.051346 0.000748 2 6 0 -0.021194 -0.012567 1.540099 3 6 0 1.425026 -0.041445 2.133725 4 6 0 2.330072 -1.196909 1.737610 5 6 0 3.238581 -0.987012 0.547645 6 1 0 3.840545 -1.876909 0.337235 7 1 0 2.677573 -0.731381 -0.358619 8 1 0 3.924158 -0.148192 0.732654 9 6 0 2.369881 -2.334085 2.444531 10 1 0 3.023469 -3.158077 2.166218 11 1 0 1.755053 -2.480667 3.329559 12 1 0 1.917403 0.901493 1.856842 13 1 0 1.323394 -0.029011 3.226749 14 6 0 -0.680117 1.302862 2.001249 15 1 0 -0.700727 1.373979 3.095897 16 1 0 -0.135953 2.175075 1.617926 17 1 0 -1.714410 1.368227 1.641672 18 6 0 -0.846626 -1.198982 2.070157 19 1 0 -0.403035 -2.156596 1.777954 20 1 0 -0.911626 -1.178443 3.165422 21 1 0 -1.868864 -1.164313 1.673537 22 1 0 0.387331 -1.001325 -0.375604 23 1 0 -1.026127 0.060325 -0.392569 24 1 0 0.600562 0.760739 -0.415979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539895 0.000000 3 C 2.569723 1.563579 0.000000 4 C 3.129849 2.640101 1.520235 0.000000 5 C 3.422771 3.544100 2.588190 1.511774 0.000000 6 H 4.272915 4.453726 3.525767 2.169096 1.094782 7 H 2.793621 3.377154 2.873442 2.175236 1.096080 8 H 4.000944 4.029413 2.867065 2.156584 1.099029 9 C 4.103373 3.453214 2.499110 1.339586 2.483430 10 H 4.850909 4.422243 3.502781 2.123837 2.716537 11 H 4.482322 3.528277 2.736556 2.124378 3.488682 12 H 2.839096 2.166562 1.099196 2.141916 2.650653 13 H 3.490043 2.157076 1.097810 2.143577 3.429768 14 C 2.507493 1.541814 2.501267 3.921683 4.765782 15 H 3.477250 2.191982 2.729107 4.200019 5.252239 16 H 2.754736 2.192032 2.759649 4.179221 4.746765 17 H 2.760324 2.187210 3.476399 4.790299 5.592510 18 C 2.510515 1.539441 2.550359 3.194057 4.364847 19 H 2.783259 2.190716 2.818198 2.896982 4.017830 20 H 3.478780 2.189477 2.795908 3.542258 4.910562 21 H 2.738511 2.181331 3.510315 4.199552 5.233074 22 H 1.095650 2.194186 2.880088 2.877181 2.997035 23 H 1.097083 2.179543 3.521458 4.169217 4.490952 24 H 1.097081 2.193359 2.797182 3.385490 3.307923 6 7 8 9 10 6 H 0.000000 7 H 1.774528 0.000000 8 H 1.775334 1.756406 0.000000 9 C 2.610088 3.243607 3.181891 0.000000 10 H 2.377852 3.518991 3.453369 1.087933 0.000000 11 H 3.696999 4.184938 4.109668 1.087554 1.849629 12 H 3.705024 2.855242 2.528380 3.319501 4.218911 13 H 4.254417 3.896408 3.605370 2.649598 3.715647 14 C 5.772024 4.580525 4.991417 4.767218 5.800322 15 H 6.229096 5.270592 5.412161 4.858256 5.939147 16 H 5.819904 4.502238 4.760860 5.224463 6.222948 17 H 6.564296 5.262988 5.909255 5.570739 6.573437 18 C 5.043032 4.305529 5.064924 3.431404 4.338768 19 H 4.490197 4.010777 4.883743 2.857428 3.590911 20 H 5.574013 5.049860 5.510407 3.552954 4.516894 21 H 5.906847 4.998718 5.956246 4.464276 5.305917 22 H 3.633107 2.306159 3.803317 3.695932 4.249901 23 H 5.288665 3.787525 5.080839 5.031422 5.771025 24 H 4.245234 2.558064 3.632053 4.570662 5.281604 11 12 13 14 15 11 H 0.000000 12 H 3.692460 0.000000 13 H 2.491488 1.759355 0.000000 14 C 4.691433 2.632311 2.699961 0.000000 15 H 4.576434 2.934809 2.466286 1.097149 0.000000 16 H 5.308627 2.428037 3.094511 1.097182 1.773450 17 H 5.449781 3.667998 3.700405 1.096965 1.772669 18 C 3.161888 3.478125 2.723145 2.508325 2.773726 19 H 2.677656 3.839605 3.099384 3.477712 3.780284 20 H 2.972188 3.747255 2.514014 2.750594 2.562063 21 H 4.196185 4.317056 3.727182 2.758163 3.135375 22 H 4.217505 3.308422 3.846889 3.478240 4.344797 23 H 5.295832 3.798918 4.315981 2.719188 3.741787 24 H 5.086120 2.630513 3.796796 2.788732 3.795088 16 17 18 19 20 16 H 0.000000 17 H 1.772878 0.000000 18 C 3.477619 2.743576 0.000000 19 H 4.342846 3.763330 1.095070 0.000000 20 H 3.773923 3.074378 1.097384 1.772150 0.000000 21 H 3.762656 2.537445 1.097033 1.773184 1.772632 22 H 3.786490 3.755196 2.746537 2.568490 3.775914 23 H 3.050683 2.514454 2.771840 3.164515 3.769212 24 H 2.584486 3.156274 3.480766 3.785683 4.344372 21 22 23 24 21 H 0.000000 22 H 3.052206 0.000000 23 H 2.545337 1.767838 0.000000 24 H 3.764302 1.775378 1.771226 0.000000 Stoichiometry C8H16 Framework group C1[X(C8H16)] Deg. of freedom 66 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 -1.008757 -1.181098 1.021494 2 6 0 -1.086422 -0.016798 0.016681 3 6 0 0.173604 0.037221 -0.907546 4 6 0 1.536896 0.130701 -0.241355 5 6 0 2.266074 -1.166288 0.026192 6 1 0 3.230004 -0.994051 0.515806 7 1 0 1.679673 -1.846148 0.654933 8 1 0 2.453270 -1.701493 -0.915285 9 6 0 2.100947 1.311576 0.044776 10 1 0 3.080165 1.379074 0.514003 11 1 0 1.607222 2.253147 -0.184255 12 1 0 0.155675 -0.856380 -1.547382 13 1 0 0.045068 0.899278 -1.575021 14 6 0 -2.314061 -0.222875 -0.893059 15 1 0 -2.400251 0.583476 -1.632049 16 1 0 -2.249170 -1.172857 -1.438156 17 1 0 -3.238860 -0.237124 -0.303250 18 6 0 -1.249475 1.306714 0.785843 19 1 0 -0.388667 1.500608 1.434374 20 1 0 -1.349983 2.155263 0.097283 21 1 0 -2.147720 1.278043 1.414979 22 1 0 -0.191177 -1.042269 1.737552 23 1 0 -1.940753 -1.252410 1.595854 24 1 0 -0.857336 -2.141072 0.512466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9678619 1.3346935 1.1876038 Standard basis: 6-31G(d) (6D, 7F) There are 152 symmetry adapted cartesian basis functions of A symmetry. There are 152 symmetry adapted basis functions of A symmetry. 152 basis functions, 288 primitive gaussians, 152 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 397.5593664467 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/527701/Gau-15955.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. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1558 481. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1544. Iteration 1 A^-1*A deviation from orthogonality is 5.94D-15 for 1553 495. Error on total polarization charges = 0.00981 SCF Done: E(RB3LYP) = -314.478960626 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 152 NOA= 32 NOB= 32 NVA= 120 NVB= 120 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=79368513. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.12D-15 1.33D-09 XBig12= 6.98D+01 4.38D+00. AX will form 72 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 5.12D-15 1.33D-09 XBig12= 4.13D+00 5.06D-01. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 5.12D-15 1.33D-09 XBig12= 1.77D-02 2.44D-02. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 5.12D-15 1.33D-09 XBig12= 2.05D-05 5.82D-04. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 5.12D-15 1.33D-09 XBig12= 1.26D-08 1.46D-05. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 27 vectors produced by pass 5 Test12= 5.12D-15 1.33D-09 XBig12= 6.91D-12 3.76D-07. 3 vectors produced by pass 6 Test12= 5.12D-15 1.33D-09 XBig12= 6.17D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 390 with 75 vectors. Isotropic polarizability for W= 0.000000 109.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19487 -10.19143 -10.17752 -10.17551 -10.16774 Alpha occ. eigenvalues -- -10.16769 -10.16762 -10.16513 -0.82404 -0.78129 Alpha occ. eigenvalues -- -0.68614 -0.67897 -0.67458 -0.66819 -0.54171 Alpha occ. eigenvalues -- -0.51051 -0.45482 -0.45013 -0.44914 -0.42308 Alpha occ. eigenvalues -- -0.41783 -0.40234 -0.38375 -0.37673 -0.36384 Alpha occ. eigenvalues -- -0.35822 -0.35029 -0.34059 -0.32079 -0.31411 Alpha occ. eigenvalues -- -0.30627 -0.23934 Alpha virt. eigenvalues -- 0.02258 0.08073 0.12359 0.13145 0.13241 Alpha virt. eigenvalues -- 0.14001 0.15004 0.15664 0.16184 0.17335 Alpha virt. eigenvalues -- 0.17959 0.18328 0.19627 0.20924 0.21644 Alpha virt. eigenvalues -- 0.22734 0.22860 0.23101 0.23822 0.25714 Alpha virt. eigenvalues -- 0.26635 0.29126 0.33529 0.37780 0.49619 Alpha virt. eigenvalues -- 0.50529 0.50609 0.51766 0.53183 0.55288 Alpha virt. eigenvalues -- 0.57346 0.60506 0.61939 0.62844 0.64555 Alpha virt. eigenvalues -- 0.66993 0.68378 0.70179 0.72195 0.74464 Alpha virt. eigenvalues -- 0.75090 0.76753 0.81049 0.81466 0.84930 Alpha virt. eigenvalues -- 0.86700 0.88288 0.88377 0.88990 0.90082 Alpha virt. eigenvalues -- 0.91194 0.91901 0.92081 0.92970 0.94327 Alpha virt. eigenvalues -- 0.95221 0.96033 0.96525 0.98302 0.98761 Alpha virt. eigenvalues -- 0.99736 1.01131 1.04473 1.09202 1.18503 Alpha virt. eigenvalues -- 1.19373 1.27034 1.34793 1.39349 1.41296 Alpha virt. eigenvalues -- 1.49175 1.50773 1.52398 1.55196 1.61002 Alpha virt. eigenvalues -- 1.70002 1.73154 1.78970 1.81213 1.82435 Alpha virt. eigenvalues -- 1.85514 1.86652 1.88485 1.90695 1.92564 Alpha virt. eigenvalues -- 1.98477 2.00463 2.05647 2.10031 2.10496 Alpha virt. eigenvalues -- 2.13623 2.16114 2.19775 2.20617 2.24056 Alpha virt. eigenvalues -- 2.25542 2.26304 2.27423 2.27706 2.28748 Alpha virt. eigenvalues -- 2.38209 2.39191 2.44355 2.45116 2.53317 Alpha virt. eigenvalues -- 2.60014 2.66014 2.72089 2.72795 2.76974 Alpha virt. eigenvalues -- 2.84347 2.94967 4.11558 4.16914 4.22550 Alpha virt. eigenvalues -- 4.31547 4.31837 4.38486 4.53377 4.71132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166096 0.386899 -0.057235 -0.004562 -0.000628 -0.000047 2 C 0.386899 4.724046 0.373094 -0.030126 -0.001847 -0.000004 3 C -0.057235 0.373094 5.172103 0.381736 -0.064916 0.004588 4 C -0.004562 -0.030126 0.381736 4.561351 0.388677 -0.028756 5 C -0.000628 -0.001847 -0.064916 0.388677 5.185757 0.363879 6 H -0.000047 -0.000004 0.004588 -0.028756 0.363879 0.560793 7 H 0.002610 0.000263 -0.000292 -0.033034 0.361229 -0.027373 8 H 0.000047 -0.000133 -0.004021 -0.027864 0.360729 -0.027849 9 C -0.000637 -0.004956 -0.047152 0.677645 -0.058705 -0.005881 10 H -0.000006 -0.000005 0.005759 -0.022984 -0.012567 0.006828 11 H 0.000083 -0.000072 -0.011318 -0.027666 0.006704 -0.000003 12 H -0.006246 -0.036063 0.356005 -0.036701 -0.007094 0.000121 13 H 0.006238 -0.031492 0.353865 -0.029102 0.005262 -0.000190 14 C -0.061353 0.378980 -0.056668 0.004421 -0.000125 0.000003 15 H 0.005854 -0.029765 -0.004959 0.000053 0.000003 -0.000000 16 H -0.004938 -0.029158 -0.005529 0.000023 -0.000010 0.000000 17 H -0.004866 -0.027430 0.005165 -0.000120 0.000002 -0.000000 18 C -0.065868 0.390288 -0.056728 -0.008378 -0.000185 0.000003 19 H -0.004571 -0.027605 -0.006362 0.005936 -0.000005 0.000007 20 H 0.005789 -0.029443 -0.004606 -0.000141 0.000009 -0.000000 21 H -0.004880 -0.029580 0.005489 0.000180 0.000004 -0.000000 22 H 0.366084 -0.027546 -0.006285 0.005612 -0.001841 0.000124 23 H 0.365271 -0.028345 0.005513 -0.000023 0.000131 -0.000003 24 H 0.366139 -0.028837 -0.004167 -0.000683 -0.000477 0.000025 7 8 9 10 11 12 1 C 0.002610 0.000047 -0.000637 -0.000006 0.000083 -0.006246 2 C 0.000263 -0.000133 -0.004956 -0.000005 -0.000072 -0.036063 3 C -0.000292 -0.004021 -0.047152 0.005759 -0.011318 0.356005 4 C -0.033034 -0.027864 0.677645 -0.022984 -0.027666 -0.036701 5 C 0.361229 0.360729 -0.058705 -0.012567 0.006704 -0.007094 6 H -0.027373 -0.027849 -0.005881 0.006828 -0.000003 0.000121 7 H 0.564685 -0.035409 0.000829 0.000197 -0.000198 0.000061 8 H -0.035409 0.571661 -0.000224 0.000229 -0.000201 0.004438 9 C 0.000829 -0.000224 5.145371 0.355843 0.358931 0.004808 10 H 0.000197 0.000229 0.355843 0.574139 -0.043876 -0.000220 11 H -0.000198 -0.000201 0.358931 -0.043876 0.572365 0.000041 12 H 0.000061 0.004438 0.004808 -0.000220 0.000041 0.613425 13 H -0.000049 -0.000018 -0.010038 0.000013 0.005226 -0.036140 14 C -0.000052 0.000012 0.000058 0.000003 -0.000055 -0.005943 15 H -0.000001 0.000000 -0.000010 0.000000 -0.000000 -0.000185 16 H -0.000004 -0.000000 0.000002 -0.000000 -0.000000 0.005515 17 H 0.000001 -0.000000 -0.000000 -0.000000 0.000001 0.000015 18 C 0.000155 -0.000003 -0.001482 -0.000046 0.000429 0.006303 19 H -0.000128 0.000013 0.006500 0.000114 0.000126 0.000028 20 H -0.000003 0.000000 0.000063 0.000004 0.000796 -0.000032 21 H -0.000006 0.000000 0.000011 -0.000002 0.000020 -0.000172 22 H 0.001426 0.000097 0.000712 0.000014 -0.000002 -0.000051 23 H 0.000012 -0.000005 -0.000012 -0.000000 0.000000 -0.000088 24 H 0.001597 0.000066 0.000040 -0.000001 -0.000003 0.003884 13 14 15 16 17 18 1 C 0.006238 -0.061353 0.005854 -0.004938 -0.004866 -0.065868 2 C -0.031492 0.378980 -0.029765 -0.029158 -0.027430 0.390288 3 C 0.353865 -0.056668 -0.004959 -0.005529 0.005165 -0.056728 4 C -0.029102 0.004421 0.000053 0.000023 -0.000120 -0.008378 5 C 0.005262 -0.000125 0.000003 -0.000010 0.000002 -0.000185 6 H -0.000190 0.000003 -0.000000 0.000000 -0.000000 0.000003 7 H -0.000049 -0.000052 -0.000001 -0.000004 0.000001 0.000155 8 H -0.000018 0.000012 0.000000 -0.000000 -0.000000 -0.000003 9 C -0.010038 0.000058 -0.000010 0.000002 -0.000000 -0.001482 10 H 0.000013 0.000003 0.000000 -0.000000 -0.000000 -0.000046 11 H 0.005226 -0.000055 -0.000000 -0.000000 0.000001 0.000429 12 H -0.036140 -0.005943 -0.000185 0.005515 0.000015 0.006303 13 H 0.601820 -0.005788 0.005020 -0.000225 -0.000057 -0.008636 14 C -0.005788 5.168286 0.366407 0.366127 0.364818 -0.061990 15 H 0.005020 0.366407 0.579114 -0.030558 -0.030243 -0.004820 16 H -0.000225 0.366127 -0.030558 0.579040 -0.030232 0.005855 17 H -0.000057 0.364818 -0.030243 -0.030232 0.578401 -0.004742 18 C -0.008636 -0.061990 -0.004820 0.005855 -0.004742 5.169853 19 H 0.000071 0.005944 -0.000032 -0.000190 -0.000080 0.361193 20 H 0.004625 -0.004981 0.004049 -0.000041 -0.000118 0.365744 21 H 0.000050 -0.005314 -0.000132 -0.000035 0.004108 0.365600 22 H -0.000044 0.005851 -0.000191 -0.000039 -0.000078 -0.005297 23 H -0.000167 -0.006445 -0.000015 -0.000160 0.004503 -0.004681 24 H -0.000070 -0.004468 -0.000064 0.003911 -0.000112 0.005792 19 20 21 22 23 24 1 C -0.004571 0.005789 -0.004880 0.366084 0.365271 0.366139 2 C -0.027605 -0.029443 -0.029580 -0.027546 -0.028345 -0.028837 3 C -0.006362 -0.004606 0.005489 -0.006285 0.005513 -0.004167 4 C 0.005936 -0.000141 0.000180 0.005612 -0.000023 -0.000683 5 C -0.000005 0.000009 0.000004 -0.001841 0.000131 -0.000477 6 H 0.000007 -0.000000 -0.000000 0.000124 -0.000003 0.000025 7 H -0.000128 -0.000003 -0.000006 0.001426 0.000012 0.001597 8 H 0.000013 0.000000 0.000000 0.000097 -0.000005 0.000066 9 C 0.006500 0.000063 0.000011 0.000712 -0.000012 0.000040 10 H 0.000114 0.000004 -0.000002 0.000014 -0.000000 -0.000001 11 H 0.000126 0.000796 0.000020 -0.000002 0.000000 -0.000003 12 H 0.000028 -0.000032 -0.000172 -0.000051 -0.000088 0.003884 13 H 0.000071 0.004625 0.000050 -0.000044 -0.000167 -0.000070 14 C 0.005944 -0.004981 -0.005314 0.005851 -0.006445 -0.004468 15 H -0.000032 0.004049 -0.000132 -0.000191 -0.000015 -0.000064 16 H -0.000190 -0.000041 -0.000035 -0.000039 -0.000160 0.003911 17 H -0.000080 -0.000118 0.004108 -0.000078 0.004503 -0.000112 18 C 0.361193 0.365744 0.365600 -0.005297 -0.004681 0.005792 19 H 0.570525 -0.030323 -0.029959 0.004472 -0.000332 -0.000034 20 H -0.030323 0.582198 -0.030527 -0.000013 -0.000060 -0.000194 21 H -0.029959 -0.030527 0.582871 -0.000164 0.004099 -0.000037 22 H 0.004472 -0.000013 -0.000164 0.572792 -0.030671 -0.032329 23 H -0.000332 -0.000060 0.004099 -0.030671 0.581316 -0.030353 24 H -0.000034 -0.000194 -0.000037 -0.032329 -0.030353 0.578922 Mulliken charges: 1 1 C -0.455272 2 C 0.108838 3 C -0.333079 4 C 0.224504 5 C -0.523988 6 H 0.153736 7 H 0.163484 8 H 0.158434 9 C -0.421717 10 H 0.136563 11 H 0.138669 12 H 0.134290 13 H 0.139823 14 C -0.447727 15 H 0.140476 16 H 0.140648 17 H 0.141063 18 C -0.448357 19 H 0.144692 20 H 0.137207 21 H 0.138375 22 H 0.147369 23 H 0.140517 24 H 0.141453 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025934 2 C 0.108838 3 C -0.058965 4 C 0.224504 5 C -0.048335 9 C -0.146485 14 C -0.025540 18 C -0.028083 APT charges: 1 1 C 0.076932 2 C 0.184074 3 C 0.090665 4 C 0.180244 5 C 0.060304 6 H -0.030616 7 H -0.008711 8 H -0.036222 9 C -0.203195 10 H 0.007860 11 H 0.018944 12 H -0.066798 13 H -0.065543 14 C 0.097618 15 H -0.043496 16 H -0.045531 17 H -0.053312 18 C 0.061260 19 H -0.016049 20 H -0.044878 21 H -0.041295 22 H -0.033650 23 H -0.045596 24 H -0.043009 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045323 2 C 0.184074 3 C -0.041676 4 C 0.180244 5 C -0.015244 9 C -0.176391 14 C -0.044721 18 C -0.040962 Electronic spatial extent (au): = 1198.8163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2827 Y= -0.5434 Z= -0.1404 Tot= 0.6284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1687 YY= -52.4871 ZZ= -53.8945 XY= -0.9216 XZ= 0.6022 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0147 YY= 0.6963 ZZ= -0.7111 XY= -0.9216 XZ= 0.6022 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9598 YYY= 0.1687 ZZZ= -0.4969 XYY= 0.8326 XXY= -1.6572 XXZ= 5.6799 XZZ= -1.3815 YZZ= -1.3881 YYZ= -2.7748 XYZ= 1.7937 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -984.2580 YYYY= -399.6354 ZZZZ= -261.3055 XXXY= -2.2450 XXXZ= 5.1286 YYYX= 1.4074 YYYZ= -0.8805 ZZZX= -0.0864 ZZZY= 0.3180 XXYY= -236.0894 XXZZ= -211.8853 YYZZ= -110.5730 XXYZ= 3.7125 YYXZ= 2.7120 ZZXY= -3.9979 N-N= 3.975593664467D+02 E-N=-1.521172128060D+03 KE= 3.112675517175D+02 Exact polarizability: 115.588 7.180 119.493 6.040 3.659 91.965 Approx polarizability: 117.677 10.012 132.138 6.047 5.346 100.538 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1422 -0.0009 -0.0006 -0.0005 3.4484 11.7526 Low frequencies --- 53.5537 116.6068 177.7665 Diagonal vibrational polarizability: 3.6489276 1.7816392 5.2297780 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 -- 53.4684 116.6013 177.7663 Red. masses -- 2.7502 2.3251 1.2876 Frc consts -- 0.0046 0.0186 0.0240 IR Inten -- 0.1634 0.2186 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.09 0.07 0.00 -0.01 0.07 -0.00 -0.03 2 6 0.00 0.03 -0.01 -0.00 0.01 0.01 0.02 -0.00 -0.02 3 6 0.00 0.04 -0.01 -0.00 0.16 0.02 -0.00 0.02 -0.05 4 6 -0.00 -0.03 0.01 0.01 0.03 0.00 -0.03 0.01 -0.01 5 6 0.00 -0.06 -0.19 -0.14 -0.05 0.05 -0.08 -0.01 0.06 6 1 -0.02 -0.14 -0.12 -0.06 -0.13 -0.08 -0.32 -0.06 0.55 7 1 -0.02 -0.18 -0.33 -0.15 0.10 0.20 -0.33 -0.18 -0.37 8 1 0.05 0.11 -0.28 -0.32 -0.17 0.09 0.40 0.22 0.03 9 6 -0.02 -0.07 0.21 0.17 -0.03 -0.08 -0.01 0.00 -0.01 10 1 -0.03 -0.13 0.23 0.19 -0.13 -0.11 -0.05 -0.01 0.06 11 1 -0.03 -0.03 0.35 0.28 0.02 -0.11 0.04 0.01 -0.09 12 1 -0.02 0.06 -0.04 -0.01 0.27 -0.13 0.00 0.03 -0.07 13 1 0.02 0.07 0.02 0.00 0.27 0.16 -0.01 0.04 -0.03 14 6 0.01 -0.11 0.01 0.03 -0.09 -0.02 -0.02 -0.01 0.04 15 1 -0.03 -0.19 -0.06 -0.01 -0.11 -0.04 -0.07 -0.00 0.05 16 1 0.06 -0.16 0.10 0.10 -0.10 0.01 -0.03 -0.00 0.03 17 1 0.01 -0.11 0.02 0.01 -0.13 -0.04 0.01 -0.03 0.09 18 6 -0.08 0.08 -0.11 -0.13 -0.02 0.03 0.05 -0.01 -0.00 19 1 -0.09 0.19 -0.12 -0.10 0.09 -0.04 0.08 0.00 -0.05 20 1 -0.14 0.02 -0.17 -0.29 -0.03 0.05 -0.01 -0.01 0.01 21 1 -0.07 0.07 -0.10 -0.07 -0.14 0.11 0.08 -0.02 0.05 22 1 0.12 0.20 0.03 -0.00 0.10 0.06 0.09 0.00 -0.05 23 1 0.12 0.13 0.14 0.04 -0.13 -0.09 0.09 -0.02 -0.00 24 1 0.09 0.08 0.16 0.24 0.03 -0.02 0.06 -0.00 -0.03 4 5 6 A A A Frequencies -- 195.6871 239.5086 272.5641 Red. masses -- 1.9993 1.0323 1.3614 Frc consts -- 0.0451 0.0349 0.0596 IR Inten -- 0.2819 0.1846 0.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.00 -0.07 -0.02 -0.01 -0.01 -0.03 -0.01 0.03 2 6 0.04 0.01 -0.05 -0.00 -0.00 0.00 0.03 -0.02 0.01 3 6 -0.01 0.00 -0.10 0.00 -0.01 0.01 -0.00 0.03 -0.01 4 6 -0.05 -0.01 -0.02 0.00 -0.00 0.00 -0.02 0.05 -0.02 5 6 -0.07 -0.01 0.08 0.03 0.01 -0.01 -0.10 0.01 -0.03 6 1 0.08 0.05 -0.24 0.01 0.02 0.02 -0.08 -0.07 -0.04 7 1 0.06 0.20 0.43 0.02 -0.02 -0.04 -0.15 0.06 -0.02 8 1 -0.39 -0.27 0.17 0.06 0.03 -0.02 -0.16 -0.01 -0.03 9 6 -0.11 -0.01 0.10 -0.01 0.00 0.00 -0.01 0.04 0.01 10 1 -0.16 -0.00 0.21 -0.00 0.01 -0.00 -0.02 0.02 0.03 11 1 -0.12 -0.01 0.09 -0.02 -0.00 0.01 -0.00 0.05 0.02 12 1 -0.01 0.01 -0.10 -0.01 -0.00 0.00 0.02 0.05 -0.05 13 1 0.01 0.02 -0.08 0.00 -0.00 0.01 -0.05 0.05 0.03 14 6 -0.04 0.01 0.06 -0.00 0.02 -0.01 0.05 -0.05 -0.01 15 1 -0.10 0.00 0.06 0.26 -0.21 -0.28 0.24 -0.25 -0.24 16 1 -0.11 0.00 0.07 -0.21 -0.19 0.32 -0.05 -0.21 0.25 17 1 0.01 0.03 0.15 -0.04 0.46 -0.06 0.00 0.25 -0.09 18 6 0.10 0.01 -0.04 0.01 -0.00 0.01 0.08 -0.02 0.02 19 1 0.17 0.02 -0.13 0.16 0.15 -0.24 -0.08 -0.26 0.29 20 1 0.02 0.00 -0.03 -0.32 -0.04 0.01 0.50 0.04 0.03 21 1 0.17 0.00 0.06 0.18 -0.12 0.26 -0.12 0.16 -0.26 22 1 0.11 0.07 -0.06 -0.13 0.04 0.10 -0.04 -0.03 0.06 23 1 0.14 -0.10 -0.07 -0.09 -0.11 -0.13 -0.05 0.04 0.01 24 1 0.23 0.02 -0.08 0.13 0.01 -0.01 -0.06 -0.03 0.06 7 8 9 A A A Frequencies -- 293.8585 298.5549 315.7126 Red. masses -- 1.6196 1.8064 1.2660 Frc consts -- 0.0824 0.0949 0.0743 IR Inten -- 0.1136 0.2420 0.2505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.05 0.03 0.05 0.08 -0.06 -0.04 -0.01 2 6 0.01 -0.04 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 3 6 0.01 0.02 -0.00 -0.01 -0.04 -0.01 0.00 -0.00 0.02 4 6 -0.00 0.06 -0.00 -0.03 -0.03 -0.04 0.01 0.03 0.01 5 6 -0.07 0.03 -0.03 -0.06 -0.04 -0.03 0.01 0.02 -0.02 6 1 -0.04 -0.06 -0.07 -0.07 -0.07 0.00 0.00 -0.00 0.00 7 1 -0.11 0.07 -0.01 -0.11 -0.01 -0.05 -0.01 -0.00 -0.06 8 1 -0.16 0.01 -0.04 -0.05 -0.04 -0.03 0.03 0.06 -0.04 9 6 0.03 0.04 0.04 -0.11 0.01 -0.03 0.05 0.01 0.02 10 1 0.03 -0.00 0.04 -0.14 0.10 0.00 0.07 -0.04 -0.01 11 1 0.06 0.07 0.06 -0.19 -0.04 -0.06 0.08 0.03 0.05 12 1 0.06 0.03 -0.03 -0.05 -0.08 0.05 0.03 -0.01 0.03 13 1 -0.05 0.03 0.02 -0.02 -0.08 -0.05 -0.01 -0.01 0.00 14 6 0.04 -0.07 -0.02 0.13 0.04 -0.10 -0.05 -0.02 0.06 15 1 -0.08 0.02 0.09 0.16 0.16 0.03 -0.18 0.03 0.13 16 1 0.17 0.02 -0.14 0.29 0.14 -0.26 -0.02 0.03 -0.03 17 1 0.04 -0.28 -0.02 0.06 -0.15 -0.22 0.00 -0.15 0.14 18 6 0.12 -0.01 -0.03 0.01 -0.02 0.08 0.05 0.03 -0.06 19 1 0.33 0.10 -0.35 0.04 -0.01 0.04 0.03 -0.01 -0.02 20 1 -0.19 -0.07 -0.05 -0.09 0.01 0.14 0.17 -0.00 -0.12 21 1 0.34 -0.05 0.29 0.05 -0.11 0.14 0.00 0.16 -0.12 22 1 -0.06 -0.16 0.00 -0.18 0.29 0.29 -0.37 0.15 0.31 23 1 -0.10 0.21 0.10 -0.10 -0.14 -0.16 -0.26 -0.35 -0.39 24 1 -0.35 -0.08 0.08 0.40 0.06 0.18 0.41 0.04 -0.01 10 11 12 A A A Frequencies -- 380.0025 391.8414 411.9689 Red. masses -- 2.2254 2.3101 2.4572 Frc consts -- 0.1893 0.2090 0.2457 IR Inten -- 0.3061 0.5702 2.7604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 -0.04 -0.02 -0.12 0.10 0.04 0.01 2 6 -0.03 0.02 -0.09 -0.01 0.12 0.05 -0.13 -0.02 -0.03 3 6 0.00 0.06 -0.11 -0.03 0.07 0.05 -0.09 -0.00 0.09 4 6 0.02 -0.04 -0.09 -0.03 -0.08 0.03 -0.11 0.00 0.16 5 6 0.11 0.03 0.04 0.06 -0.05 0.02 0.01 0.04 -0.01 6 1 0.05 0.19 0.09 0.04 0.04 0.01 0.05 0.09 -0.10 7 1 0.14 0.04 0.10 0.12 -0.11 0.01 0.17 -0.13 -0.04 8 1 0.23 -0.07 0.12 0.11 -0.02 0.01 -0.02 0.20 -0.11 9 6 0.02 -0.06 0.03 -0.10 -0.03 -0.05 0.05 -0.03 -0.03 10 1 -0.01 -0.12 0.11 -0.10 0.11 -0.07 0.13 -0.10 -0.19 11 1 0.06 -0.03 0.07 -0.20 -0.10 -0.12 0.13 0.02 -0.04 12 1 -0.04 0.14 -0.22 -0.14 0.12 -0.02 -0.00 0.00 0.09 13 1 0.03 0.15 0.00 0.05 0.13 0.12 -0.03 -0.00 0.08 14 6 -0.08 -0.08 -0.02 0.08 -0.13 0.01 -0.08 -0.02 -0.14 15 1 -0.21 -0.12 -0.06 -0.06 -0.25 -0.10 0.01 -0.02 -0.15 16 1 -0.03 -0.10 0.03 0.34 -0.18 0.14 -0.00 -0.01 -0.15 17 1 -0.03 -0.13 0.05 0.04 -0.29 -0.05 -0.16 -0.04 -0.26 18 6 0.03 -0.08 0.11 0.05 0.15 0.06 0.12 -0.02 0.01 19 1 0.06 -0.29 0.14 0.09 0.10 0.02 0.25 -0.24 -0.11 20 1 0.07 0.09 0.31 0.09 0.15 0.05 0.24 0.03 0.05 21 1 0.05 -0.18 0.13 0.08 0.22 0.10 0.20 0.16 0.13 22 1 -0.17 0.27 0.10 -0.03 -0.23 -0.09 0.18 0.25 -0.13 23 1 -0.15 0.23 -0.06 -0.05 -0.11 -0.15 0.20 -0.10 0.15 24 1 -0.02 0.05 0.22 -0.09 0.09 -0.34 0.22 0.03 0.05 13 14 15 A A A Frequencies -- 422.8574 461.2751 561.7245 Red. masses -- 1.7243 2.1649 2.4483 Frc consts -- 0.1817 0.2714 0.4552 IR Inten -- 0.5529 3.9907 4.2794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.09 -0.02 0.07 -0.02 0.03 -0.04 0.02 2 6 0.01 -0.08 0.03 0.03 -0.00 -0.09 -0.12 -0.01 0.04 3 6 -0.02 0.13 0.01 0.11 0.03 0.04 0.01 0.01 0.07 4 6 -0.02 -0.06 -0.01 0.07 -0.02 0.16 0.20 0.02 -0.16 5 6 0.06 -0.02 0.02 -0.01 -0.12 -0.03 0.02 -0.09 0.01 6 1 0.03 0.10 0.03 0.07 -0.34 -0.10 -0.04 -0.26 0.20 7 1 0.12 -0.05 0.04 -0.04 -0.16 -0.11 -0.28 0.19 0.02 8 1 0.14 -0.03 0.05 -0.19 0.04 -0.15 0.06 -0.32 0.15 9 6 -0.07 -0.03 -0.03 -0.07 0.10 -0.06 0.00 0.09 0.04 10 1 -0.08 0.05 -0.02 -0.06 0.43 -0.11 0.01 0.26 -0.01 11 1 -0.13 -0.07 -0.07 -0.29 -0.06 -0.26 -0.27 0.00 0.26 12 1 -0.06 0.39 -0.37 0.17 0.09 -0.05 -0.04 0.02 0.06 13 1 -0.04 0.41 0.37 0.21 0.09 0.10 -0.04 -0.00 0.07 14 6 0.02 0.06 -0.00 -0.07 -0.01 0.03 -0.12 -0.02 -0.09 15 1 0.13 0.15 0.08 -0.19 -0.02 0.03 -0.06 -0.02 -0.09 16 1 -0.06 0.11 -0.11 -0.17 -0.02 0.04 -0.06 -0.01 -0.09 17 1 -0.01 0.10 -0.04 0.03 0.01 0.19 -0.18 -0.03 -0.17 18 6 0.02 -0.02 -0.09 0.01 -0.07 -0.01 0.01 0.05 0.02 19 1 0.02 0.05 -0.11 0.00 -0.12 0.01 0.10 -0.05 -0.07 20 1 0.07 -0.12 -0.22 -0.02 0.00 0.08 0.10 0.03 -0.02 21 1 0.01 0.11 -0.11 0.01 -0.16 -0.01 0.06 0.23 0.11 22 1 -0.01 -0.02 0.09 -0.05 0.13 0.00 0.11 0.05 -0.10 23 1 -0.01 -0.02 0.08 -0.05 0.15 -0.06 0.12 -0.19 0.16 24 1 -0.00 -0.10 0.15 -0.01 0.02 0.08 0.09 0.00 -0.03 16 17 18 A A A Frequencies -- 695.2623 778.8631 838.6432 Red. masses -- 1.4698 1.8676 3.0037 Frc consts -- 0.4186 0.6675 1.2447 IR Inten -- 0.5198 1.2081 3.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.07 -0.02 0.11 -0.09 0.01 0.01 -0.01 2 6 -0.03 0.00 0.02 -0.05 -0.00 0.04 0.05 -0.01 -0.01 3 6 0.05 -0.01 -0.11 -0.07 -0.01 0.11 0.17 -0.07 0.20 4 6 0.02 0.01 0.02 0.04 0.01 -0.07 0.03 -0.08 -0.07 5 6 0.01 -0.02 0.01 0.01 -0.02 0.00 -0.11 0.21 -0.05 6 1 0.08 -0.06 -0.12 0.04 -0.04 -0.04 -0.13 0.25 -0.03 7 1 0.11 -0.14 -0.04 0.02 -0.03 -0.01 -0.17 0.27 -0.05 8 1 -0.08 0.14 -0.10 -0.00 0.00 -0.02 -0.10 0.14 -0.01 9 6 0.02 0.02 0.00 0.01 0.02 0.00 -0.04 -0.14 -0.04 10 1 -0.25 0.04 0.56 -0.26 0.01 0.58 -0.20 -0.14 0.28 11 1 0.26 0.02 -0.55 0.22 0.03 -0.40 -0.07 -0.18 -0.13 12 1 0.03 -0.02 -0.09 -0.17 -0.00 0.11 0.12 0.10 -0.04 13 1 0.04 0.00 -0.09 -0.16 -0.00 0.13 0.25 0.10 0.41 14 6 -0.06 -0.01 -0.04 0.06 0.01 0.06 -0.07 -0.02 -0.07 15 1 -0.02 -0.01 -0.05 0.10 0.02 0.07 -0.22 -0.02 -0.05 16 1 -0.02 -0.00 -0.05 0.10 0.01 0.06 -0.21 -0.04 -0.05 17 1 -0.10 -0.02 -0.11 0.04 0.01 0.03 0.06 0.01 0.12 18 6 -0.01 0.08 0.05 0.00 -0.13 -0.06 0.01 0.04 0.02 19 1 -0.01 0.08 0.04 0.06 -0.17 -0.13 -0.03 0.08 0.06 20 1 0.00 0.07 0.04 0.06 -0.16 -0.11 -0.03 0.06 0.05 21 1 -0.01 0.12 0.06 0.02 -0.02 -0.03 -0.00 -0.03 0.00 22 1 0.01 -0.08 0.06 0.03 0.15 -0.15 0.02 0.02 -0.03 23 1 0.01 -0.11 0.08 0.02 0.02 -0.03 0.03 -0.01 0.02 24 1 0.01 -0.06 0.05 0.03 0.16 -0.15 0.02 0.01 -0.01 19 20 21 A A A Frequencies -- 903.0014 915.0292 920.8755 Red. masses -- 1.9235 1.5698 1.7253 Frc consts -- 0.9241 0.7744 0.8620 IR Inten -- 0.3800 42.7370 17.0354 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.06 0.02 0.01 -0.02 -0.03 -0.03 0.04 2 6 0.09 0.08 -0.02 0.07 -0.03 -0.02 -0.10 0.05 0.00 3 6 -0.04 0.16 0.10 -0.08 -0.05 0.03 0.08 0.08 -0.06 4 6 -0.02 0.01 -0.04 -0.03 0.03 0.03 -0.00 -0.03 0.04 5 6 -0.00 -0.05 -0.01 0.03 -0.04 0.02 -0.03 0.04 -0.01 6 1 -0.04 0.15 -0.01 0.05 -0.10 0.00 -0.04 0.11 -0.02 7 1 0.11 -0.07 0.07 0.02 -0.07 -0.01 0.02 0.00 0.00 8 1 0.13 -0.09 0.04 -0.00 -0.01 -0.01 -0.01 0.07 -0.02 9 6 -0.01 -0.02 -0.00 0.06 0.05 -0.13 0.05 -0.05 -0.10 10 1 -0.08 0.03 0.12 -0.24 -0.09 0.53 -0.18 0.10 0.35 11 1 -0.01 -0.05 -0.12 -0.14 0.12 0.59 -0.38 -0.14 0.44 12 1 -0.10 -0.16 0.55 -0.07 0.05 -0.12 0.09 -0.07 0.15 13 1 -0.03 -0.18 -0.34 -0.13 0.05 0.17 0.20 -0.07 -0.26 14 6 -0.06 0.01 -0.08 -0.02 -0.02 -0.04 0.04 0.03 0.06 15 1 -0.24 -0.05 -0.12 -0.05 0.01 -0.01 0.06 -0.02 0.01 16 1 -0.12 -0.04 -0.01 -0.11 -0.01 -0.06 0.18 0.01 0.11 17 1 0.04 -0.00 0.08 0.03 0.01 0.04 -0.01 -0.02 -0.03 18 6 0.03 -0.05 -0.04 0.03 0.05 0.02 -0.04 -0.06 -0.04 19 1 -0.01 -0.01 -0.01 -0.07 0.18 0.12 0.09 -0.27 -0.16 20 1 -0.00 -0.05 -0.03 -0.08 0.04 0.03 0.09 -0.01 -0.00 21 1 0.01 -0.13 -0.08 -0.02 -0.11 -0.06 0.05 0.11 0.09 22 1 -0.07 -0.25 0.24 -0.03 -0.01 0.04 0.04 0.01 -0.05 23 1 -0.07 0.14 -0.13 -0.03 0.13 -0.09 0.04 -0.19 0.15 24 1 -0.10 -0.10 0.09 -0.03 -0.04 0.05 0.04 0.02 -0.04 22 23 24 A A A Frequencies -- 946.2237 950.8467 971.8509 Red. masses -- 1.6301 1.5171 1.2037 Frc consts -- 0.8599 0.8082 0.6698 IR Inten -- 1.5962 0.1838 0.0563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.03 0.04 0.06 -0.09 -0.03 -0.04 -0.05 2 6 -0.03 -0.05 -0.11 0.01 -0.09 0.05 -0.00 -0.00 0.01 3 6 -0.02 0.03 0.05 0.03 0.05 -0.02 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 5 6 0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.00 6 1 -0.01 0.03 0.01 -0.03 0.10 -0.02 -0.00 0.01 -0.00 7 1 0.03 -0.02 0.03 0.04 -0.02 0.02 -0.00 0.01 0.00 8 1 0.06 -0.07 0.03 0.03 0.02 -0.00 -0.00 0.01 -0.00 9 6 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 10 1 -0.02 -0.04 0.04 -0.01 0.10 0.03 0.00 0.03 0.00 11 1 0.07 0.04 -0.06 -0.13 -0.10 0.01 -0.03 -0.03 -0.01 12 1 0.01 -0.02 0.11 0.06 -0.07 0.14 -0.00 -0.01 0.02 13 1 -0.05 -0.04 -0.04 0.01 -0.07 -0.17 0.01 -0.01 -0.03 14 6 0.12 -0.01 -0.00 -0.03 -0.07 0.02 -0.01 0.07 -0.00 15 1 -0.11 0.05 0.09 0.31 0.13 0.19 -0.23 -0.16 -0.23 16 1 -0.24 -0.03 -0.01 -0.20 0.06 -0.23 0.30 -0.05 0.25 17 1 0.37 0.11 0.38 -0.13 0.11 -0.14 -0.02 -0.16 -0.02 18 6 -0.06 0.09 0.03 -0.03 0.01 0.09 0.04 -0.03 0.06 19 1 0.10 -0.18 -0.11 0.05 0.15 -0.06 -0.07 0.37 0.08 20 1 0.09 0.18 0.12 0.11 -0.23 -0.22 -0.04 -0.31 -0.27 21 1 0.05 0.26 0.20 -0.03 0.40 0.11 -0.09 0.08 -0.11 22 1 0.01 0.30 -0.14 -0.10 0.05 0.06 -0.00 0.36 -0.16 23 1 0.05 0.06 0.12 -0.08 0.35 -0.25 0.06 0.10 0.11 24 1 0.07 -0.25 0.32 -0.10 -0.05 0.09 0.09 -0.21 0.30 25 26 27 A A A Frequencies -- 997.0199 1029.6640 1057.1344 Red. masses -- 1.7886 1.3380 1.3757 Frc consts -- 1.0475 0.8358 0.9058 IR Inten -- 0.5576 3.2395 0.7007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.06 0.03 0.00 0.03 -0.05 -0.04 2 6 0.01 -0.00 -0.04 0.00 -0.04 0.01 -0.03 -0.01 -0.05 3 6 -0.16 -0.03 -0.03 0.04 0.00 0.01 0.01 0.01 0.05 4 6 0.09 -0.04 0.04 -0.03 0.03 -0.01 -0.02 0.00 0.02 5 6 -0.03 0.09 0.00 -0.08 -0.08 -0.04 0.01 -0.01 -0.06 6 1 -0.01 0.03 -0.02 -0.18 0.50 -0.05 -0.08 0.06 0.10 7 1 -0.06 0.08 -0.04 0.28 -0.18 0.18 -0.09 0.19 0.06 8 1 -0.09 0.13 -0.04 0.31 -0.15 0.08 0.12 -0.25 0.10 9 6 0.12 -0.06 0.06 0.05 0.02 0.02 -0.01 0.01 -0.01 10 1 0.07 0.61 0.05 0.03 0.24 0.03 -0.05 -0.05 0.09 11 1 -0.39 -0.39 -0.21 -0.10 -0.06 -0.04 0.09 0.03 -0.10 12 1 -0.22 -0.00 -0.07 0.23 -0.00 0.01 0.12 0.01 0.04 13 1 -0.19 -0.00 0.00 -0.17 -0.02 0.02 0.11 -0.00 0.02 14 6 0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.04 0.00 0.10 15 1 0.01 0.01 0.01 0.04 0.03 0.05 0.32 -0.00 0.05 16 1 -0.00 0.00 -0.01 -0.08 0.00 -0.06 0.29 0.07 0.02 17 1 0.04 0.01 0.03 0.00 0.03 0.01 -0.29 -0.05 -0.32 18 6 0.01 0.03 -0.02 0.04 0.03 0.00 0.02 0.05 -0.05 19 1 -0.03 -0.02 0.05 -0.08 0.14 0.13 -0.04 -0.09 0.07 20 1 -0.05 0.12 0.11 -0.09 0.04 0.04 -0.08 0.24 0.21 21 1 0.01 -0.13 -0.03 -0.02 -0.18 -0.10 0.02 -0.24 -0.05 22 1 -0.02 -0.01 0.04 0.08 0.10 -0.17 -0.07 0.10 0.05 23 1 -0.02 0.08 -0.04 0.06 -0.21 0.15 -0.02 0.22 -0.09 24 1 -0.02 -0.07 0.08 0.10 0.12 -0.13 -0.04 -0.22 0.25 28 29 30 A A A Frequencies -- 1081.2501 1087.6690 1189.0856 Red. masses -- 1.4765 1.4994 1.4313 Frc consts -- 1.0171 1.0451 1.1924 IR Inten -- 1.1190 1.6635 1.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.03 0.03 0.02 0.02 0.04 0.00 2 6 -0.00 -0.03 -0.00 0.01 -0.00 0.01 0.01 -0.12 0.01 3 6 -0.00 0.10 0.01 -0.02 0.03 -0.04 0.02 0.04 0.01 4 6 0.02 -0.01 -0.04 -0.05 -0.01 0.11 -0.05 0.04 -0.02 5 6 0.04 0.03 0.07 0.08 0.03 -0.11 0.05 0.00 0.02 6 1 0.15 -0.30 -0.04 -0.07 -0.15 0.26 0.08 -0.20 0.03 7 1 -0.07 -0.05 -0.13 -0.32 0.50 0.04 -0.06 0.02 -0.05 8 1 -0.22 0.23 -0.10 0.07 -0.46 0.17 -0.08 -0.00 -0.00 9 6 -0.04 -0.05 -0.01 0.01 -0.02 -0.02 -0.00 -0.06 -0.00 10 1 -0.02 -0.14 -0.04 -0.06 0.01 0.12 -0.02 0.01 0.02 11 1 -0.03 -0.04 0.03 0.04 -0.04 -0.16 -0.13 -0.15 -0.07 12 1 0.04 -0.05 0.22 0.03 -0.02 0.03 0.58 -0.00 0.04 13 1 -0.06 -0.08 -0.21 0.00 -0.01 -0.10 -0.52 -0.07 -0.02 14 6 -0.00 -0.06 0.02 0.02 -0.02 -0.03 -0.01 0.08 -0.00 15 1 0.22 0.09 0.16 -0.05 0.04 0.04 -0.16 -0.10 -0.17 16 1 -0.14 0.04 -0.16 -0.17 -0.02 -0.06 0.19 -0.03 0.19 17 1 -0.06 0.09 -0.06 0.11 0.06 0.12 0.00 -0.13 0.01 18 6 0.08 0.03 -0.01 0.02 -0.02 0.03 -0.03 0.04 -0.01 19 1 -0.11 0.19 0.19 -0.02 0.15 0.04 0.01 -0.09 -0.02 20 1 -0.15 0.08 0.08 -0.02 -0.12 -0.09 0.02 0.12 0.10 21 1 -0.02 -0.31 -0.17 -0.03 0.02 -0.05 0.03 0.05 0.08 22 1 0.06 0.23 -0.22 0.05 -0.01 -0.06 0.00 -0.09 0.05 23 1 0.07 -0.17 0.20 0.03 -0.17 0.10 -0.04 0.02 -0.10 24 1 0.12 0.01 0.01 0.04 0.12 -0.14 -0.05 0.10 -0.12 31 32 33 A A A Frequencies -- 1237.6620 1268.2457 1293.9440 Red. masses -- 2.2480 2.6896 2.7153 Frc consts -- 2.0288 2.5489 2.6786 IR Inten -- 10.2597 23.7224 8.1170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.07 0.08 -0.02 -0.08 0.02 0.05 0.01 2 6 0.22 0.02 0.17 -0.20 0.02 0.26 -0.04 -0.20 0.01 3 6 0.04 0.00 -0.05 0.08 -0.01 -0.06 -0.03 0.07 -0.05 4 6 -0.01 -0.01 0.05 -0.04 0.01 0.00 0.22 -0.14 0.12 5 6 0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.07 0.03 -0.04 6 1 -0.03 0.01 0.04 0.01 -0.04 0.02 -0.13 0.33 -0.02 7 1 -0.02 0.05 0.02 -0.00 0.01 -0.00 -0.00 0.09 0.08 8 1 -0.00 -0.04 0.01 -0.01 -0.02 0.01 0.04 0.09 -0.04 9 6 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.08 0.06 -0.04 10 1 0.01 -0.02 -0.03 0.02 0.04 -0.02 -0.04 -0.34 -0.03 11 1 0.00 0.01 0.03 -0.03 -0.02 0.01 0.25 0.26 0.12 12 1 -0.34 -0.05 0.05 0.00 -0.03 -0.02 -0.36 -0.06 0.14 13 1 -0.34 0.02 0.05 0.01 0.04 0.02 -0.13 -0.06 -0.20 14 6 -0.07 -0.00 -0.02 0.06 -0.01 -0.09 0.02 0.06 -0.01 15 1 -0.08 -0.05 -0.08 -0.26 0.08 0.06 -0.10 -0.07 -0.12 16 1 -0.05 0.01 -0.06 -0.26 -0.10 0.06 0.08 -0.04 0.16 17 1 -0.15 -0.05 -0.15 0.24 0.05 0.23 0.06 -0.15 0.05 18 6 -0.08 0.00 -0.07 0.07 0.01 -0.08 0.02 0.04 -0.02 19 1 0.07 -0.36 -0.15 -0.10 -0.11 0.18 -0.07 0.04 0.12 20 1 0.16 0.20 0.14 -0.18 0.12 0.10 -0.08 0.14 0.12 21 1 0.12 0.01 0.21 0.04 -0.37 -0.13 0.03 -0.04 0.02 22 1 0.02 0.32 -0.23 -0.15 0.14 0.14 0.03 -0.06 0.01 23 1 0.09 0.03 0.20 -0.03 0.35 -0.18 -0.05 -0.02 -0.11 24 1 0.19 -0.08 0.13 -0.15 -0.17 0.15 -0.07 0.11 -0.15 34 35 36 A A A Frequencies -- 1335.4202 1371.4206 1421.8037 Red. masses -- 1.5474 1.5358 1.2514 Frc consts -- 1.6259 1.7018 1.4905 IR Inten -- 3.1085 2.5235 6.5565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.02 -0.02 -0.01 0.00 -0.06 0.04 2 6 0.04 -0.16 0.04 0.05 0.03 0.08 0.00 0.03 0.01 3 6 -0.02 0.02 0.01 -0.16 -0.00 0.00 -0.01 -0.01 -0.00 4 6 -0.10 0.03 -0.06 0.08 -0.04 0.01 0.01 0.00 0.01 5 6 0.02 0.00 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.00 6 1 0.04 -0.12 0.01 -0.01 0.07 -0.05 0.00 -0.06 -0.00 7 1 0.02 -0.06 -0.04 -0.00 0.01 0.01 0.05 -0.04 0.00 8 1 -0.02 -0.07 0.04 0.05 0.03 -0.01 0.03 -0.04 0.03 9 6 0.04 0.00 0.02 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 10 1 0.03 0.22 0.02 -0.03 -0.08 0.02 -0.00 -0.06 -0.00 11 1 -0.02 -0.03 -0.02 0.08 0.07 0.01 -0.03 -0.02 -0.02 12 1 -0.28 -0.02 0.07 0.76 0.10 -0.18 0.06 0.01 -0.02 13 1 0.79 0.04 -0.10 0.42 -0.05 -0.18 -0.03 0.00 0.01 14 6 -0.01 0.04 -0.01 -0.00 -0.01 -0.02 -0.04 -0.02 -0.03 15 1 -0.04 -0.06 -0.11 -0.06 0.02 0.01 0.14 0.11 0.09 16 1 0.04 -0.03 0.11 -0.05 -0.02 -0.01 0.18 -0.04 0.06 17 1 0.01 -0.15 0.02 0.02 0.03 0.02 0.09 0.08 0.16 18 6 -0.01 0.03 -0.02 -0.02 0.01 -0.01 0.01 -0.10 -0.06 19 1 -0.05 -0.02 0.06 0.05 -0.13 -0.06 -0.22 0.39 0.12 20 1 0.00 0.12 0.09 0.08 -0.04 -0.07 -0.03 0.25 0.36 21 1 0.06 -0.01 0.08 0.01 -0.10 0.03 0.11 0.43 0.14 22 1 0.07 0.05 -0.10 -0.00 0.11 -0.05 0.06 0.24 -0.09 23 1 -0.04 0.00 -0.05 0.01 0.09 0.04 -0.10 0.24 -0.10 24 1 0.02 0.11 -0.13 0.07 0.01 -0.03 0.02 0.10 -0.24 37 38 39 A A A Frequencies -- 1422.2343 1435.3026 1449.0680 Red. masses -- 1.2402 1.2318 1.2304 Frc consts -- 1.4781 1.4951 1.5222 IR Inten -- 4.1096 6.6956 2.7452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.00 -0.01 0.01 0.00 -0.06 0.05 2 6 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 3 6 -0.01 0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.04 -0.01 -0.02 -0.01 -0.00 0.00 5 6 0.01 -0.01 0.00 0.07 -0.11 0.02 0.00 -0.00 -0.00 6 1 -0.00 0.05 -0.01 -0.07 0.49 0.05 -0.02 0.01 0.04 7 1 -0.04 0.04 0.01 -0.40 0.36 0.07 0.01 -0.00 0.00 8 1 -0.01 0.04 -0.03 -0.26 0.40 -0.31 -0.04 -0.00 -0.01 9 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 10 1 0.00 0.03 -0.00 -0.00 0.23 0.00 0.00 0.01 -0.00 11 1 0.02 0.01 0.01 0.13 0.08 0.07 -0.00 0.00 0.01 12 1 0.02 -0.01 0.01 0.04 0.01 -0.01 -0.10 0.02 -0.02 13 1 0.05 0.01 -0.01 0.02 -0.01 -0.01 -0.09 -0.03 -0.02 14 6 -0.08 -0.01 -0.06 0.00 0.00 0.00 -0.07 -0.01 -0.04 15 1 0.35 0.20 0.13 -0.02 -0.01 -0.01 0.28 0.14 0.09 16 1 0.36 -0.11 0.19 -0.02 0.01 -0.01 0.30 -0.07 0.12 17 1 0.21 0.03 0.37 -0.01 -0.00 -0.02 0.15 0.04 0.29 18 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.07 0.04 19 1 -0.04 0.02 0.03 -0.02 0.06 0.00 0.17 -0.25 -0.11 20 1 0.02 0.04 0.03 0.01 0.04 0.05 0.04 -0.18 -0.25 21 1 0.04 0.02 0.05 0.01 0.05 0.01 -0.09 -0.30 -0.10 22 1 -0.11 -0.31 0.15 -0.02 0.09 0.01 0.10 0.27 -0.13 23 1 0.16 -0.28 0.20 -0.00 0.04 0.00 -0.14 0.25 -0.16 24 1 0.02 -0.15 0.34 -0.04 0.03 -0.09 0.01 0.14 -0.30 40 41 42 A A A Frequencies -- 1465.5906 1498.4589 1505.8201 Red. masses -- 1.2022 1.0503 1.0548 Frc consts -- 1.5215 1.3895 1.4092 IR Inten -- 0.1572 3.5736 0.6456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 0.01 0.00 0.02 0.01 0.01 2 6 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.01 0.01 -0.00 0.00 -0.00 0.02 0.01 0.00 0.03 4 6 -0.03 -0.11 -0.02 0.01 0.00 -0.01 -0.00 0.00 0.00 5 6 0.00 0.06 0.01 0.03 0.01 -0.04 0.01 0.00 0.01 6 1 0.01 -0.03 -0.00 -0.29 0.02 0.57 0.03 0.09 -0.08 7 1 0.02 -0.19 -0.23 0.34 -0.14 0.13 -0.08 -0.05 -0.13 8 1 -0.14 -0.23 0.13 -0.49 -0.02 -0.11 -0.03 -0.09 0.05 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.03 0.59 -0.01 0.00 -0.03 0.01 0.01 -0.03 0.00 11 1 0.48 0.33 0.24 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 12 1 0.12 -0.05 0.09 -0.02 0.11 -0.15 -0.08 0.15 -0.19 13 1 -0.12 0.03 0.05 -0.01 -0.12 -0.14 -0.03 -0.16 -0.19 14 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.03 0.00 15 1 -0.01 0.00 0.01 -0.07 0.06 0.07 -0.21 0.04 0.09 16 1 0.02 0.01 -0.01 -0.00 -0.04 0.07 0.18 0.01 -0.03 17 1 -0.00 0.04 -0.00 -0.03 0.04 -0.06 -0.04 0.30 -0.06 18 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.02 19 1 0.01 0.03 -0.03 -0.02 -0.01 0.03 -0.17 0.15 0.15 20 1 0.01 0.02 0.03 -0.03 -0.00 -0.00 0.36 -0.05 -0.14 21 1 -0.02 0.01 -0.02 0.02 0.02 0.02 0.23 -0.24 0.33 22 1 0.01 0.00 -0.01 0.08 -0.16 -0.08 0.06 0.12 -0.07 23 1 -0.01 -0.01 -0.02 -0.04 0.07 -0.04 -0.07 -0.24 -0.17 24 1 -0.01 -0.01 0.01 0.18 -0.01 0.09 -0.27 -0.07 0.07 43 44 45 A A A Frequencies -- 1508.9980 1511.6119 1514.7934 Red. masses -- 1.0677 1.0552 1.0464 Frc consts -- 1.4324 1.4206 1.4147 IR Inten -- 2.2649 1.2955 2.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.01 0.02 -0.03 0.01 0.01 2 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 3 6 0.02 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 6 1 0.09 0.07 -0.19 -0.02 -0.08 0.05 0.08 0.03 -0.17 7 1 -0.15 -0.03 -0.16 0.06 0.07 0.13 -0.13 0.06 -0.04 8 1 0.07 -0.09 0.08 0.05 0.10 -0.05 0.12 0.02 0.02 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 11 1 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 12 1 -0.12 0.25 -0.32 0.07 -0.19 0.25 -0.01 -0.03 0.04 13 1 -0.07 -0.27 -0.31 0.05 0.20 0.23 0.01 0.03 0.04 14 6 0.02 0.02 -0.02 0.02 -0.00 -0.03 0.01 -0.03 -0.01 15 1 0.03 0.21 0.20 -0.14 0.27 0.30 -0.29 0.12 0.18 16 1 -0.21 -0.20 0.32 -0.05 -0.21 0.34 0.22 -0.05 0.08 17 1 -0.08 -0.24 -0.16 -0.11 0.00 -0.21 -0.08 0.36 -0.12 18 6 -0.00 -0.01 0.01 -0.02 -0.01 0.02 0.02 0.02 -0.01 19 1 0.08 0.09 -0.13 0.12 0.22 -0.24 -0.07 -0.25 0.18 20 1 0.05 0.06 0.08 0.27 0.10 0.10 -0.31 -0.08 -0.07 21 1 -0.08 -0.01 -0.10 -0.08 -0.16 -0.09 0.02 0.17 0.02 22 1 -0.06 -0.09 0.06 0.12 0.02 -0.13 0.20 -0.28 -0.19 23 1 0.06 0.16 0.13 -0.09 -0.12 -0.16 -0.10 0.17 -0.11 24 1 0.19 0.05 -0.04 -0.08 -0.05 0.08 0.36 0.01 0.11 46 47 48 A A A Frequencies -- 1517.2906 1527.2827 1531.0943 Red. masses -- 1.0625 1.0599 1.0585 Frc consts -- 1.4411 1.4567 1.4620 IR Inten -- 13.6869 5.5561 1.7655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.03 2 6 -0.01 -0.01 -0.01 0.02 -0.03 0.02 -0.02 -0.03 -0.01 3 6 0.02 0.00 0.02 0.00 0.00 0.02 -0.00 0.00 -0.02 4 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 5 6 -0.04 -0.00 -0.03 -0.00 0.00 -0.01 0.01 0.00 0.01 6 1 0.01 -0.41 0.06 -0.01 -0.05 0.03 -0.01 0.11 0.01 7 1 0.19 0.25 0.45 0.05 0.01 0.05 -0.03 -0.09 -0.12 8 1 0.35 0.32 -0.12 0.02 0.02 -0.01 -0.11 -0.09 0.03 9 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.02 0.24 -0.01 0.00 0.01 0.00 0.01 -0.08 0.00 11 1 0.18 0.10 0.09 -0.00 -0.00 0.00 -0.07 -0.03 -0.03 12 1 -0.05 0.09 -0.11 -0.07 0.11 -0.13 -0.01 -0.11 0.15 13 1 -0.05 -0.10 -0.11 0.04 -0.12 -0.15 0.04 0.11 0.12 14 6 0.00 -0.00 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.01 15 1 -0.05 -0.00 0.01 -0.26 -0.02 0.03 -0.17 -0.03 -0.00 16 1 0.04 0.01 -0.02 0.29 0.07 -0.11 0.17 0.06 -0.09 17 1 -0.01 0.06 -0.02 -0.02 0.40 -0.01 -0.01 0.25 -0.01 18 6 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.00 0.01 19 1 -0.07 0.05 0.07 0.24 -0.01 -0.29 0.02 0.21 -0.10 20 1 0.13 -0.03 -0.06 -0.17 0.14 0.22 0.31 0.04 0.00 21 1 0.09 -0.09 0.13 -0.27 0.13 -0.37 0.02 -0.21 0.05 22 1 -0.08 -0.04 0.09 -0.11 0.16 0.09 -0.22 -0.12 0.25 23 1 0.07 0.11 0.12 0.06 -0.15 0.05 0.18 0.34 0.34 24 1 0.10 0.05 -0.07 -0.23 -0.02 -0.04 0.30 0.13 -0.19 49 50 51 A A A Frequencies -- 1539.6297 1721.6384 3023.0565 Red. masses -- 1.0569 4.7294 1.0582 Frc consts -- 1.4761 8.2593 5.6977 IR Inten -- 17.7015 24.8252 41.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.03 0.00 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 3 6 0.01 0.00 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 -0.06 4 6 -0.00 0.00 0.00 0.18 0.39 0.10 0.00 -0.00 0.00 5 6 -0.00 -0.01 0.00 -0.00 -0.05 -0.00 -0.00 0.01 0.00 6 1 0.04 0.00 -0.07 -0.04 0.20 -0.00 0.07 0.02 0.04 7 1 -0.06 0.05 0.00 0.06 -0.17 -0.09 -0.04 -0.05 0.05 8 1 0.07 0.03 0.00 -0.03 -0.17 0.07 0.02 -0.07 -0.14 9 6 -0.00 -0.00 -0.00 -0.16 -0.33 -0.08 -0.00 -0.00 -0.00 10 1 0.00 0.01 -0.00 -0.24 0.41 -0.11 0.01 -0.00 0.00 11 1 0.00 0.00 0.01 0.44 0.01 0.21 -0.00 0.01 -0.00 12 1 -0.02 0.06 -0.08 -0.21 0.01 -0.06 0.01 0.64 0.44 13 1 -0.02 -0.06 -0.07 0.13 0.04 0.04 0.06 -0.44 0.32 14 6 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.01 0.00 0.01 15 1 0.09 -0.20 -0.22 -0.01 -0.00 -0.00 -0.00 0.08 -0.07 16 1 0.02 0.16 -0.25 0.01 0.00 -0.00 0.01 -0.10 -0.05 17 1 0.10 -0.00 0.18 0.00 0.01 0.01 -0.08 -0.00 0.05 18 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.12 0.24 -0.24 0.01 0.00 -0.02 0.03 0.01 0.03 20 1 0.25 0.13 0.14 -0.00 0.00 0.01 -0.01 0.05 -0.05 21 1 -0.09 -0.15 -0.12 -0.01 -0.01 -0.02 -0.05 -0.00 0.04 22 1 0.28 -0.27 -0.27 -0.01 0.00 0.01 0.02 0.00 0.02 23 1 -0.17 0.09 -0.24 0.00 0.00 0.00 -0.05 -0.00 0.03 24 1 0.28 -0.06 0.22 -0.00 0.00 -0.00 0.01 -0.05 -0.03 52 53 54 A A A Frequencies -- 3031.8543 3034.5252 3035.4872 Red. masses -- 1.0349 1.0378 1.0404 Frc consts -- 5.6049 5.6306 5.6484 IR Inten -- 55.7053 14.2952 100.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.03 -0.02 -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 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.02 6 1 0.02 0.00 0.01 -0.21 -0.04 -0.11 -0.28 -0.06 -0.15 7 1 -0.01 -0.01 0.01 0.14 0.15 -0.15 0.17 0.18 -0.18 8 1 0.01 -0.02 -0.04 -0.08 0.22 0.41 -0.10 0.30 0.54 9 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 11 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 12 1 0.00 0.06 0.04 0.00 0.07 0.05 0.00 0.07 0.05 13 1 0.01 -0.04 0.03 0.01 -0.06 0.05 0.01 -0.07 0.05 14 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.39 0.35 -0.00 0.01 -0.01 -0.00 0.01 -0.01 16 1 -0.04 0.46 0.25 0.00 -0.01 -0.01 0.00 -0.01 -0.01 17 1 0.42 0.00 -0.28 -0.01 -0.00 0.01 -0.01 -0.00 0.01 18 6 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.01 -0.02 -0.01 19 1 0.11 0.02 0.08 -0.18 -0.03 -0.13 0.19 0.04 0.14 20 1 -0.02 0.15 -0.13 0.03 -0.24 0.21 -0.03 0.26 -0.22 21 1 -0.15 -0.01 0.10 0.24 0.01 -0.17 -0.26 -0.02 0.18 22 1 0.11 0.02 0.10 0.24 0.05 0.20 -0.13 -0.02 -0.10 23 1 -0.16 -0.01 0.10 -0.33 -0.02 0.20 0.18 0.01 -0.11 24 1 0.03 -0.17 -0.09 0.06 -0.34 -0.19 -0.03 0.18 0.10 55 56 57 A A A Frequencies -- 3043.8086 3066.5333 3091.2286 Red. masses -- 1.0384 1.1026 1.0932 Frc consts -- 5.6681 6.1087 6.1546 IR Inten -- 19.0188 42.6454 33.3356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.02 -0.00 0.00 0.00 -0.02 0.00 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 -0.01 -0.01 0.01 -0.09 0.01 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.08 6 1 -0.04 -0.01 -0.02 -0.03 -0.01 -0.01 -0.32 -0.06 -0.15 7 1 0.02 0.02 -0.02 0.01 0.01 -0.01 0.40 0.45 -0.41 8 1 -0.02 0.05 0.10 -0.00 -0.00 -0.00 0.08 -0.26 -0.45 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 11 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 12 1 0.00 0.16 0.11 0.01 0.45 0.33 -0.00 -0.01 -0.01 13 1 0.01 -0.08 0.06 -0.09 0.64 -0.49 0.00 -0.02 0.02 14 6 -0.02 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 15 1 0.02 -0.18 0.16 0.00 -0.03 0.03 0.00 -0.00 -0.00 16 1 -0.02 0.21 0.12 0.01 -0.06 -0.03 -0.00 0.03 0.02 17 1 0.19 0.00 -0.13 -0.00 0.00 0.00 -0.03 -0.00 0.02 18 6 -0.01 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.22 -0.04 -0.16 0.01 0.00 0.01 -0.01 -0.00 -0.01 20 1 0.04 -0.31 0.26 0.00 -0.02 0.02 0.00 -0.02 0.02 21 1 0.31 0.02 -0.21 -0.04 -0.00 0.02 -0.03 -0.00 0.02 22 1 -0.23 -0.04 -0.20 0.00 0.00 0.00 0.06 0.01 0.06 23 1 0.32 0.02 -0.19 0.00 0.00 -0.00 0.16 0.01 -0.10 24 1 -0.05 0.33 0.18 0.01 -0.03 -0.02 0.01 -0.06 -0.03 58 59 60 A A A Frequencies -- 3096.5735 3097.5124 3100.1253 Red. masses -- 1.1025 1.1021 1.1020 Frc consts -- 6.2285 6.2302 6.2403 IR Inten -- 7.7461 3.6268 95.4966 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.05 0.03 0.04 0.03 -0.01 -0.02 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 -0.01 0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 0.01 6 1 -0.04 -0.01 -0.02 0.08 0.02 0.04 -0.05 -0.01 -0.02 7 1 0.04 0.04 -0.04 -0.06 -0.07 0.06 0.02 0.02 -0.02 8 1 0.01 -0.03 -0.04 -0.02 0.05 0.08 0.01 -0.02 -0.03 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.04 0.03 13 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.06 -0.04 14 6 0.01 0.04 -0.02 0.03 -0.02 -0.04 0.01 -0.08 0.01 15 1 0.03 -0.28 0.25 0.01 -0.05 0.03 -0.04 0.45 -0.42 16 1 0.02 -0.15 -0.09 -0.02 0.35 0.19 -0.04 0.53 0.31 17 1 -0.17 0.01 0.11 -0.41 -0.01 0.26 -0.00 -0.02 0.01 18 6 -0.03 -0.04 0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.02 19 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.01 20 1 -0.06 0.44 -0.36 -0.01 0.11 -0.09 -0.02 0.15 -0.12 21 1 0.50 0.02 -0.34 0.11 0.00 -0.08 0.17 0.01 -0.12 22 1 -0.02 -0.01 -0.03 0.03 0.01 0.04 -0.05 -0.01 -0.05 23 1 -0.18 -0.01 0.11 0.46 0.04 -0.27 -0.24 -0.02 0.14 24 1 -0.02 0.16 0.08 0.06 -0.43 -0.23 -0.03 0.19 0.10 61 62 63 A A A Frequencies -- 3102.6865 3111.2102 3118.6769 Red. masses -- 1.1014 1.1015 1.1004 Frc consts -- 6.2471 6.2820 6.3059 IR Inten -- 144.7948 52.3653 69.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.06 -0.04 -0.05 -0.02 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 6 1 0.04 0.01 0.02 0.12 0.02 0.06 0.05 0.01 0.03 7 1 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.02 8 1 -0.01 0.01 0.03 -0.01 0.03 0.06 -0.00 0.01 0.02 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 12 1 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 14 6 -0.04 -0.00 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 -0.03 0.26 -0.23 -0.00 0.02 -0.02 -0.00 0.01 -0.01 16 1 0.01 -0.23 -0.12 -0.00 0.02 0.01 0.00 -0.00 -0.00 17 1 0.53 0.01 -0.34 -0.00 -0.00 0.00 0.01 0.00 -0.01 18 6 -0.01 -0.02 0.03 0.02 -0.00 0.01 -0.08 0.00 -0.04 19 1 -0.04 -0.01 -0.02 -0.15 -0.03 -0.11 0.69 0.15 0.51 20 1 -0.03 0.23 -0.19 -0.00 0.06 -0.05 0.01 -0.22 0.18 21 1 0.24 0.01 -0.16 -0.04 -0.00 0.03 0.26 0.01 -0.20 22 1 0.02 0.01 0.03 0.63 0.11 0.54 0.13 0.02 0.11 23 1 0.30 0.03 -0.18 0.19 0.00 -0.13 0.07 0.00 -0.05 24 1 0.04 -0.27 -0.15 -0.07 0.37 0.20 -0.01 0.05 0.03 64 65 66 A A A Frequencies -- 3124.8051 3151.0538 3226.3603 Red. masses -- 1.1024 1.0600 1.1157 Frc consts -- 6.3423 6.2010 6.8428 IR Inten -- 25.4875 17.7421 33.9923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 5 6 -0.08 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 6 1 0.71 0.13 0.37 0.03 0.01 0.02 -0.01 0.00 -0.01 7 1 0.28 0.32 -0.32 -0.00 -0.01 0.00 -0.00 -0.00 0.00 8 1 -0.04 0.06 0.12 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.08 -0.05 0.04 10 1 -0.03 0.00 -0.01 0.66 0.03 0.31 -0.61 -0.05 -0.29 11 1 0.01 -0.01 0.00 -0.32 0.58 -0.15 -0.33 0.63 -0.15 12 1 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.03 -0.01 -0.02 0.02 0.00 0.01 0.01 0.00 0.01 20 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.10 -0.02 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.06 -0.00 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 112.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 608.094747 1352.176547 1519.649271 X 0.999901 -0.011682 0.007813 Y 0.011669 0.999930 0.001681 Z -0.007832 -0.001590 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14243 0.06406 0.05700 Rotational constants (GHZ): 2.96786 1.33469 1.18760 Zero-point vibrational energy 583111.4 (Joules/Mol) 139.36698 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.93 167.76 255.77 281.55 344.60 (Kelvin) 392.16 422.80 429.55 454.24 546.74 563.77 592.73 608.40 663.67 808.20 1000.33 1120.61 1206.62 1299.22 1316.52 1324.93 1361.40 1368.06 1398.28 1434.49 1481.46 1520.98 1555.68 1564.91 1710.83 1780.72 1824.72 1861.70 1921.37 1973.17 2045.66 2046.28 2065.08 2084.89 2108.66 2155.95 2166.54 2171.11 2174.87 2179.45 2183.04 2197.42 2202.90 2215.18 2477.05 4349.50 4362.16 4366.00 4367.39 4379.36 4412.06 4447.59 4455.28 4456.63 4460.39 4464.07 4476.34 4487.08 4495.90 4533.66 4642.01 Zero-point correction= 0.222095 (Hartree/Particle) Thermal correction to Energy= 0.232354 Thermal correction to Enthalpy= 0.233298 Thermal correction to Gibbs Free Energy= 0.187711 Sum of electronic and zero-point Energies= -314.256865 Sum of electronic and thermal Energies= -314.246607 Sum of electronic and thermal Enthalpies= -314.245663 Sum of electronic and thermal Free Energies= -314.291250 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 145.804 38.983 95.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.059 Rotational 0.889 2.981 28.615 Vibrational 144.027 33.021 27.272 Vibration 1 0.596 1.976 4.685 Vibration 2 0.608 1.936 3.156 Vibration 3 0.628 1.870 2.352 Vibration 4 0.636 1.846 2.173 Vibration 5 0.657 1.780 1.807 Vibration 6 0.676 1.724 1.580 Vibration 7 0.689 1.685 1.452 Vibration 8 0.692 1.676 1.425 Vibration 9 0.703 1.644 1.332 Vibration 10 0.750 1.513 1.039 Vibration 11 0.759 1.488 0.993 Vibration 12 0.776 1.444 0.920 Vibration 13 0.785 1.421 0.882 Vibration 14 0.819 1.336 0.762 Vibration 15 0.917 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.456135D-86 -86.340907 -198.807285 Total V=0 0.654337D+16 15.815801 36.417228 Vib (Bot) 0.244267D-99 -99.612135 -229.365418 Vib (Bot) 1 0.386492D+01 0.587140 1.351940 Vib (Bot) 2 0.175398D+01 0.244024 0.561885 Vib (Bot) 3 0.113072D+01 0.053356 0.122857 Vib (Bot) 4 0.102061D+01 0.008861 0.020402 Vib (Bot) 5 0.818862D+00 -0.086789 -0.199840 Vib (Bot) 6 0.708119D+00 -0.149894 -0.345144 Vib (Bot) 7 0.649390D+00 -0.187495 -0.431722 Vib (Bot) 8 0.637507D+00 -0.195515 -0.450190 Vib (Bot) 9 0.596940D+00 -0.224069 -0.515938 Vib (Bot) 10 0.475800D+00 -0.322576 -0.742759 Vib (Bot) 11 0.457568D+00 -0.339545 -0.781831 Vib (Bot) 12 0.428821D+00 -0.367724 -0.846715 Vib (Bot) 13 0.414336D+00 -0.382647 -0.881078 Vib (Bot) 14 0.368345D+00 -0.433745 -0.998736 Vib (Bot) 15 0.276223D+00 -0.558741 -1.286548 Vib (V=0) 0.350407D+03 2.544573 5.859096 Vib (V=0) 1 0.439712D+01 0.643169 1.480951 Vib (V=0) 2 0.232385D+01 0.366208 0.843226 Vib (V=0) 3 0.173634D+01 0.239635 0.551779 Vib (V=0) 4 0.163651D+01 0.213918 0.492564 Vib (V=0) 5 0.145944D+01 0.164188 0.378056 Vib (V=0) 6 0.136685D+01 0.135721 0.312510 Vib (V=0) 7 0.131958D+01 0.120435 0.277311 Vib (V=0) 8 0.131019D+01 0.117336 0.270176 Vib (V=0) 9 0.127868D+01 0.106761 0.245826 Vib (V=0) 10 0.119021D+01 0.075622 0.174127 Vib (V=0) 11 0.117777D+01 0.071059 0.163620 Vib (V=0) 12 0.115870D+01 0.063972 0.147300 Vib (V=0) 13 0.114936D+01 0.060458 0.139209 Vib (V=0) 14 0.112103D+01 0.049617 0.114248 Vib (V=0) 15 0.107123D+01 0.029881 0.068804 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.466669D+08 7.669009 17.658545 Rotational 0.400147D+06 5.602220 12.899587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001327 -0.000000316 -0.000030614 2 6 0.000007591 -0.000003311 -0.000003999 3 6 -0.000009656 0.000026310 0.000018853 4 6 0.000014934 -0.000016944 -0.000018101 5 6 0.000022350 -0.000005689 0.000015725 6 1 -0.000006829 -0.000002436 0.000002518 7 1 -0.000010973 0.000005775 -0.000006725 8 1 -0.000007109 0.000007593 -0.000002058 9 6 -0.000009567 -0.000002082 -0.000002148 10 1 0.000003614 -0.000004191 0.000001047 11 1 0.000002910 -0.000000779 0.000001311 12 1 0.000003423 -0.000004980 -0.000005213 13 1 0.000003564 0.000000432 -0.000000447 14 6 -0.000006680 0.000016758 0.000006123 15 1 0.000002815 -0.000004548 0.000002555 16 1 0.000004536 -0.000004431 -0.000003188 17 1 -0.000001621 -0.000004990 -0.000001324 18 6 -0.000017057 -0.000002696 -0.000000412 19 1 0.000003902 0.000000041 -0.000001259 20 1 0.000001656 -0.000000204 0.000005545 21 1 -0.000000657 -0.000000856 0.000000643 22 1 0.000001257 -0.000001529 0.000008828 23 1 -0.000002684 -0.000000614 0.000006496 24 1 0.000001609 0.000003686 0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030614 RMS 0.000008645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021034 RMS 0.000004574 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 --- 0.00208 0.00247 0.00291 0.00363 0.00478 Eigenvalues --- 0.00594 0.01822 0.03099 0.03690 0.04302 Eigenvalues --- 0.04387 0.04678 0.04703 0.04719 0.04761 Eigenvalues --- 0.04787 0.04798 0.04838 0.05011 0.05398 Eigenvalues --- 0.05892 0.06136 0.08444 0.10882 0.11502 Eigenvalues --- 0.12270 0.12294 0.12370 0.12543 0.12783 Eigenvalues --- 0.12859 0.13242 0.14161 0.14597 0.14668 Eigenvalues --- 0.14890 0.14986 0.15470 0.17847 0.17962 Eigenvalues --- 0.18516 0.20961 0.22422 0.26699 0.27235 Eigenvalues --- 0.27287 0.30533 0.31542 0.32499 0.32760 Eigenvalues --- 0.33182 0.33283 0.33350 0.33394 0.33499 Eigenvalues --- 0.33550 0.33636 0.33803 0.34257 0.34439 Eigenvalues --- 0.34542 0.34636 0.35117 0.36036 0.36241 Eigenvalues --- 0.62173 Angle between quadratic step and forces= 72.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040865 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90998 0.00001 0.00000 0.00005 0.00005 2.91003 R2 2.07048 -0.00000 0.00000 -0.00001 -0.00001 2.07047 R3 2.07319 -0.00000 0.00000 -0.00001 -0.00001 2.07318 R4 2.07318 0.00000 0.00000 -0.00000 -0.00000 2.07318 R5 2.95474 0.00001 0.00000 0.00002 0.00002 2.95475 R6 2.91361 0.00000 0.00000 0.00003 0.00003 2.91364 R7 2.90912 0.00001 0.00000 0.00004 0.00004 2.90916 R8 2.87283 0.00002 0.00000 0.00010 0.00010 2.87293 R9 2.07718 -0.00000 0.00000 -0.00001 -0.00001 2.07717 R10 2.07456 -0.00000 0.00000 -0.00001 -0.00001 2.07455 R11 2.85684 -0.00001 0.00000 -0.00003 -0.00003 2.85681 R12 2.53145 0.00001 0.00000 0.00000 0.00000 2.53145 R13 2.06884 -0.00000 0.00000 -0.00001 -0.00001 2.06883 R14 2.07129 0.00001 0.00000 0.00005 0.00005 2.07134 R15 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 R16 2.05589 0.00000 0.00000 0.00002 0.00002 2.05591 R17 2.05518 -0.00000 0.00000 -0.00000 -0.00000 2.05518 R18 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R19 2.07337 -0.00000 0.00000 -0.00000 -0.00000 2.07337 R20 2.07296 0.00000 0.00000 0.00000 0.00000 2.07297 R21 2.06938 0.00000 0.00000 0.00001 0.00001 2.06939 R22 2.07376 0.00001 0.00000 0.00001 0.00001 2.07377 R23 2.07309 0.00000 0.00000 -0.00000 -0.00000 2.07309 A1 1.94796 -0.00001 0.00000 -0.00009 -0.00009 1.94787 A2 1.92615 -0.00001 0.00000 -0.00004 -0.00004 1.92610 A3 1.94529 -0.00001 0.00000 -0.00005 -0.00005 1.94524 A4 1.87549 0.00001 0.00000 0.00007 0.00007 1.87556 A5 1.88716 0.00001 0.00000 0.00006 0.00006 1.88723 A6 1.87894 0.00001 0.00000 0.00007 0.00007 1.87900 A7 1.95108 -0.00000 0.00000 -0.00003 -0.00003 1.95105 A8 1.90087 0.00000 0.00000 0.00002 0.00002 1.90090 A9 1.90642 -0.00000 0.00000 -0.00000 -0.00000 1.90641 A10 1.87286 -0.00000 0.00000 -0.00001 -0.00001 1.87286 A11 1.92942 0.00000 0.00000 0.00004 0.00004 1.92946 A12 1.90222 -0.00000 0.00000 -0.00002 -0.00002 1.90220 A13 2.05529 -0.00000 0.00000 -0.00005 -0.00005 2.05524 A14 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A15 1.86729 0.00000 0.00000 0.00008 0.00008 1.86736 A16 1.89621 -0.00000 0.00000 -0.00009 -0.00009 1.89612 A17 1.89985 0.00000 0.00000 0.00004 0.00004 1.89989 A18 1.85725 0.00000 0.00000 0.00004 0.00004 1.85728 A19 2.04580 -0.00001 0.00000 -0.00010 -0.00010 2.04569 A20 2.12398 0.00001 0.00000 0.00005 0.00005 2.12403 A21 2.11225 0.00001 0.00000 0.00005 0.00005 2.11231 A22 1.94858 -0.00000 0.00000 0.00000 0.00000 1.94858 A23 1.95585 -0.00001 0.00000 -0.00011 -0.00011 1.95574 A24 1.92660 -0.00000 0.00000 0.00001 0.00001 1.92661 A25 1.88819 0.00001 0.00000 0.00003 0.00003 1.88822 A26 1.88573 0.00001 0.00000 0.00013 0.00013 1.88586 A27 1.85507 -0.00000 0.00000 -0.00005 -0.00005 1.85502 A28 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A29 2.12593 0.00000 0.00000 0.00002 0.00002 2.12595 A30 2.03278 -0.00000 0.00000 -0.00002 -0.00002 2.03276 A31 1.94094 -0.00001 0.00000 -0.00005 -0.00005 1.94089 A32 1.94097 -0.00001 0.00000 -0.00005 -0.00005 1.94092 A33 1.93451 -0.00000 0.00000 -0.00003 -0.00003 1.93448 A34 1.88217 0.00001 0.00000 0.00005 0.00005 1.88221 A35 1.88123 0.00001 0.00000 0.00004 0.00004 1.88126 A36 1.88151 0.00001 0.00000 0.00006 0.00006 1.88157 A37 1.94429 -0.00001 0.00000 -0.00004 -0.00004 1.94425 A38 1.94012 -0.00000 0.00000 -0.00001 -0.00001 1.94012 A39 1.92921 0.00000 0.00000 0.00002 0.00002 1.92923 A40 1.88250 0.00000 0.00000 -0.00000 -0.00000 1.88250 A41 1.88455 0.00000 0.00000 0.00001 0.00001 1.88456 A42 1.88079 0.00000 0.00000 0.00002 0.00002 1.88082 D1 1.14561 0.00000 0.00000 -0.00025 -0.00025 1.14535 D2 -3.07112 -0.00000 0.00000 -0.00026 -0.00026 -3.07138 D3 -0.99534 -0.00000 0.00000 -0.00028 -0.00028 -0.99562 D4 -3.05333 0.00000 0.00000 -0.00025 -0.00025 -3.05359 D5 -0.98687 -0.00000 0.00000 -0.00026 -0.00026 -0.98713 D6 1.08890 -0.00000 0.00000 -0.00028 -0.00028 1.08862 D7 -0.96649 0.00000 0.00000 -0.00023 -0.00023 -0.96672 D8 1.09997 0.00000 0.00000 -0.00025 -0.00025 1.09973 D9 -3.10744 -0.00000 0.00000 -0.00026 -0.00026 -3.10770 D10 -0.98020 0.00000 0.00000 0.00023 0.00023 -0.97998 D11 1.16857 -0.00000 0.00000 0.00007 0.00007 1.16865 D12 -3.12457 0.00000 0.00000 0.00015 0.00015 -3.12441 D13 -3.06328 0.00000 0.00000 0.00022 0.00022 -3.06306 D14 -0.91450 -0.00000 0.00000 0.00006 0.00006 -0.91444 D15 1.07554 0.00000 0.00000 0.00014 0.00014 1.07569 D16 1.14758 0.00000 0.00000 0.00023 0.00023 1.14781 D17 -2.98683 -0.00000 0.00000 0.00007 0.00007 -2.98676 D18 -0.99678 0.00000 0.00000 0.00015 0.00015 -0.99663 D19 -3.13234 0.00000 0.00000 0.00012 0.00012 -3.13222 D20 -1.03440 0.00000 0.00000 0.00011 0.00011 -1.03429 D21 1.05841 0.00000 0.00000 0.00012 0.00012 1.05854 D22 -1.01735 0.00000 0.00000 0.00009 0.00009 -1.01726 D23 1.08059 -0.00000 0.00000 0.00009 0.00009 1.08068 D24 -3.10978 0.00000 0.00000 0.00010 0.00010 -3.10968 D25 1.07245 0.00000 0.00000 0.00012 0.00012 1.07257 D26 -3.11279 0.00000 0.00000 0.00011 0.00011 -3.11268 D27 -1.01998 0.00000 0.00000 0.00012 0.00012 -1.01986 D28 1.08254 0.00000 0.00000 -0.00009 -0.00009 1.08245 D29 -3.10059 -0.00000 0.00000 -0.00012 -0.00012 -3.10071 D30 -1.01275 0.00000 0.00000 -0.00009 -0.00009 -1.01284 D31 -1.07131 -0.00000 0.00000 -0.00008 -0.00008 -1.07139 D32 1.02875 -0.00000 0.00000 -0.00011 -0.00011 1.02864 D33 3.11659 -0.00000 0.00000 -0.00008 -0.00008 3.11651 D34 -3.12571 0.00000 0.00000 -0.00008 -0.00008 -3.12579 D35 -1.02565 -0.00000 0.00000 -0.00011 -0.00011 -1.02576 D36 1.06219 0.00000 0.00000 -0.00007 -0.00007 1.06211 D37 1.62347 0.00000 0.00000 0.00044 0.00044 1.62391 D38 -1.56921 0.00000 0.00000 0.00047 0.00047 -1.56873 D39 -0.51631 0.00000 0.00000 0.00055 0.00055 -0.51576 D40 2.57420 0.00000 0.00000 0.00058 0.00058 2.57478 D41 -2.53195 0.00000 0.00000 0.00054 0.00054 -2.53142 D42 0.55855 0.00000 0.00000 0.00057 0.00057 0.55912 D43 -3.13137 0.00000 0.00000 -0.00027 -0.00027 -3.13163 D44 -1.01004 0.00000 0.00000 -0.00031 -0.00031 -1.01035 D45 1.05396 -0.00001 0.00000 -0.00043 -0.00043 1.05353 D46 0.06095 0.00000 0.00000 -0.00030 -0.00030 0.06065 D47 2.18227 0.00000 0.00000 -0.00034 -0.00034 2.18193 D48 -2.03691 -0.00001 0.00000 -0.00046 -0.00046 -2.03737 D49 -3.13258 0.00000 0.00000 0.00006 0.00006 -3.13252 D50 0.00318 -0.00000 0.00000 -0.00007 -0.00007 0.00311 D51 -0.04400 0.00000 0.00000 0.00009 0.00009 -0.04391 D52 3.09175 -0.00000 0.00000 -0.00004 -0.00004 3.09171 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.416153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5636 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5418 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5394 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5202 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0992 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5118 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R15 R(5,8) 1.099 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0879 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0876 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0972 -DE/DX = 0.0 ! ! R20 R(14,17) 1.097 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0951 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,22) 111.6098 -DE/DX = 0.0 ! ! A2 A(2,1,23) 110.36 -DE/DX = 0.0 ! ! A3 A(2,1,24) 111.4569 -DE/DX = 0.0 ! ! A4 A(22,1,23) 107.4576 -DE/DX = 0.0 ! ! A5 A(22,1,24) 108.1265 -DE/DX = 0.0 ! ! A6 A(23,1,24) 107.6551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7885 -DE/DX = 0.0 ! ! A8 A(1,2,14) 108.912 -DE/DX = 0.0 ! ! A9 A(1,2,18) 109.2297 -DE/DX = 0.0 ! ! A10 A(3,2,14) 107.3071 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.5477 -DE/DX = 0.0 ! ! A12 A(14,2,18) 108.9889 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.7596 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.6285 -DE/DX = 0.0 ! ! A15 A(2,3,13) 106.9877 -DE/DX = 0.0 ! ! A16 A(4,3,12) 108.6448 -DE/DX = 0.0 ! ! A17 A(4,3,13) 108.8534 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.4125 -DE/DX = 0.0 ! ! A19 A(3,4,5) 117.2154 -DE/DX = 0.0 ! ! A20 A(3,4,9) 121.6953 -DE/DX = 0.0 ! ! A21 A(5,4,9) 121.0232 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.6452 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.0622 -DE/DX = 0.0 ! ! A24 A(4,5,8) 110.3859 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.1856 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.0445 -DE/DX = 0.0 ! ! A27 A(7,5,8) 106.2879 -DE/DX = 0.0 ! ! A28 A(4,9,10) 121.7224 -DE/DX = 0.0 ! ! A29 A(4,9,11) 121.8069 -DE/DX = 0.0 ! ! A30 A(10,9,11) 116.4699 -DE/DX = 0.0 ! ! A31 A(2,14,15) 111.2074 -DE/DX = 0.0 ! ! A32 A(2,14,16) 111.2095 -DE/DX = 0.0 ! ! A33 A(2,14,17) 110.8393 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.8401 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.7865 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.8026 -DE/DX = 0.0 ! ! A37 A(2,18,19) 111.3993 -DE/DX = 0.0 ! ! A38 A(2,18,20) 111.1609 -DE/DX = 0.0 ! ! A39 A(2,18,21) 110.5358 -DE/DX = 0.0 ! ! A40 A(19,18,20) 107.8593 -DE/DX = 0.0 ! ! A41 A(19,18,21) 107.9765 -DE/DX = 0.0 ! ! A42 A(20,18,21) 107.7615 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 65.6383 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) -175.962 -DE/DX = 0.0 ! ! D3 D(22,1,2,18) -57.0291 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) -174.9431 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -56.5435 -DE/DX = 0.0 ! ! D6 D(23,1,2,18) 62.3895 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -55.3758 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 63.0239 -DE/DX = 0.0 ! ! D9 D(24,1,2,18) -178.0432 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -56.1615 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 66.9544 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) -179.0244 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -175.5129 -DE/DX = 0.0 ! ! D14 D(14,2,3,12) -52.397 -DE/DX = 0.0 ! ! D15 D(14,2,3,13) 61.6242 -DE/DX = 0.0 ! ! D16 D(18,2,3,4) 65.7514 -DE/DX = 0.0 ! ! D17 D(18,2,3,12) -171.1328 -DE/DX = 0.0 ! ! D18 D(18,2,3,13) -57.1116 -DE/DX = 0.0 ! ! D19 D(1,2,14,15) -179.4699 -DE/DX = 0.0 ! ! D20 D(1,2,14,16) -59.2665 -DE/DX = 0.0 ! ! D21 D(1,2,14,17) 60.6427 -DE/DX = 0.0 ! ! D22 D(3,2,14,15) -58.29 -DE/DX = 0.0 ! ! D23 D(3,2,14,16) 61.9134 -DE/DX = 0.0 ! ! D24 D(3,2,14,17) -178.1774 -DE/DX = 0.0 ! ! D25 D(18,2,14,15) 61.4467 -DE/DX = 0.0 ! ! D26 D(18,2,14,16) -178.3499 -DE/DX = 0.0 ! ! D27 D(18,2,14,17) -58.4407 -DE/DX = 0.0 ! ! D28 D(1,2,18,19) 62.0247 -DE/DX = 0.0 ! ! D29 D(1,2,18,20) -177.6506 -DE/DX = 0.0 ! ! D30 D(1,2,18,21) -58.0262 -DE/DX = 0.0 ! ! D31 D(3,2,18,19) -61.3815 -DE/DX = 0.0 ! ! D32 D(3,2,18,20) 58.9431 -DE/DX = 0.0 ! ! D33 D(3,2,18,21) 178.5675 -DE/DX = 0.0 ! ! D34 D(14,2,18,19) -179.0901 -DE/DX = 0.0 ! ! D35 D(14,2,18,20) -58.7655 -DE/DX = 0.0 ! ! D36 D(14,2,18,21) 60.8589 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 93.018 -DE/DX = 0.0 ! ! D38 D(2,3,4,9) -89.909 -DE/DX = 0.0 ! ! D39 D(12,3,4,5) -29.5824 -DE/DX = 0.0 ! ! D40 D(12,3,4,9) 147.4906 -DE/DX = 0.0 ! ! D41 D(13,3,4,5) -145.0703 -DE/DX = 0.0 ! ! D42 D(13,3,4,9) 32.0027 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -179.4141 -DE/DX = 0.0 ! ! D44 D(3,4,5,7) -57.8712 -DE/DX = 0.0 ! ! D45 D(3,4,5,8) 60.3875 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 3.492 -DE/DX = 0.0 ! ! D47 D(9,4,5,7) 125.0349 -DE/DX = 0.0 ! ! D48 D(9,4,5,8) -116.7063 -DE/DX = 0.0 ! ! D49 D(3,4,9,10) -179.4834 -DE/DX = 0.0 ! ! D50 D(3,4,9,11) 0.1821 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -2.521 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) 177.1445 -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 0.247224D+00 0.628380D+00 0.209605D+01 x -0.138275D-01 -0.351459D-01 -0.117234D+00 y 0.212556D+00 0.540264D+00 0.180213D+01 z -0.125492D+00 -0.318968D+00 -0.106396D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.109015D+03 0.161544D+02 0.179742D+02 aniso 0.311418D+02 0.461474D+01 0.513459D+01 xx 0.105400D+03 0.156187D+02 0.173781D+02 yx -0.887739D+01 -0.131549D+01 -0.146368D+01 yy 0.117106D+03 0.173533D+02 0.193082D+02 zx -0.559282D+01 -0.828770D+00 -0.922131D+00 zy -0.128023D+02 -0.189711D+01 -0.211082D+01 zz 0.104539D+03 0.154911D+02 0.172362D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01840839 0.04872633 -0.08328718 6 -0.20350565 -2.48887160 -1.49549097 6 2.45929949 -3.51271621 -2.26469283 6 4.13826115 -1.81079835 -3.85770907 6 5.98995507 -0.13434351 -2.47125255 1 7.09374077 1.02833940 -3.77889178 1 5.04319997 1.12569938 -1.12730561 1 7.31382759 -1.28417230 -1.35831980 6 4.07006991 -1.86648135 -6.38762902 1 5.28235786 -0.66006145 -7.52851081 1 2.80824584 -3.12617822 -7.40974857 1 3.47392913 -4.00072904 -0.51911379 1 2.15286457 -5.29444167 -3.28221370 6 -1.41555668 -4.46536239 0.26902632 1 -1.56583506 -6.31113064 -0.66327076 1 -0.29628109 -4.71543945 1.99632431 1 -3.32408723 -3.88175804 0.82946421 6 -1.88764492 -2.15762184 -3.84430812 1 -1.07795782 -0.78727894 -5.16677159 1 -2.12474786 -3.95300304 -4.85468055 1 -3.77137696 -1.48499477 -3.29948372 1 0.70977386 1.55134020 -1.30753616 1 -1.88994591 0.64156989 0.58303354 1 1.22236352 -0.09305279 1.57154498 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.247224D+00 0.628380D+00 0.209605D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.247224D+00 0.628380D+00 0.209605D+01 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 0.109015D+03 0.161544D+02 0.179742D+02 aniso 0.311418D+02 0.461474D+01 0.513459D+01 xx 0.105514D+03 0.156356D+02 0.173969D+02 yx 0.906731D+01 0.134364D+01 0.149500D+01 yy 0.959892D+02 0.142241D+02 0.158265D+02 zx -0.366579D+01 -0.543214D+00 -0.604408D+00 zy 0.277029D+00 0.410514D-01 0.456758D-01 zz 0.125542D+03 0.186034D+02 0.206991D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C8H16\ZDANOVSKAIA\27-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\2,4,4-trimethyl-1-pentene C6H16 in H2O\\0,1\C,-0.0080784628,-0.05 13460877,0.0007476895\C,-0.0211944005,-0.0125670491,1.5400985674\C,1.4 250255308,-0.0414450357,2.1337246329\C,2.3300724654,-1.196909152,1.737 6102718\C,3.2385807916,-0.9870123688,0.5476447497\H,3.8405446841,-1.87 69089551,0.3372352616\H,2.6775733428,-0.7313809879,-0.3586193735\H,3.9 241584763,-0.1481919496,0.7326541565\C,2.3698810754,-2.3340854503,2.44 45309656\H,3.0234689066,-3.1580769181,2.1662178269\H,1.7550527744,-2.4 806665212,3.329559039\H,1.9174029107,0.9014934286,1.8568421613\H,1.323 3936255,-0.029011058,3.2267489561\C,-0.6801169894,1.3028615711,2.00124 93355\H,-0.7007272982,1.3739788198,3.0958973509\H,-0.135953345,2.17507 52098,1.6179259401\H,-1.7144104729,1.3682266873,1.6416724477\C,-0.8466 255507,-1.1989822591,2.0701569733\H,-0.4030353695,-2.1565956857,1.7779 544666\H,-0.9116257603,-1.1784425762,3.1654220687\H,-1.8688639649,-1.1 643126404,1.6735372151\H,0.3873311909,-1.0013252467,-0.3756037587\H,-1 .0261265007,0.0603252879,-0.3925691396\H,0.6005616843,0.7607392564,-0. 4159790234\\Version=ES64L-G16RevC.01\State=1-A\HF=-314.4789606\RMSD=1. 714e-09\RMSF=8.645e-06\ZeroPoint=0.2220954\Thermal=0.2323537\ETot=-314 .2466069\HTot=-314.2456627\GTot=-314.2912498\Dipole=-0.0138275,0.21255 63,-0.1254917\DipoleDeriv=0.0913284,0.0142675,-0.0063069,-0.0003773,0. 1120899,-0.0192914,-0.0000947,-0.0214595,0.0273778,0.2696055,-0.079591 6,0.015808,0.0245419,0.0964143,0.0015829,0.0506585,-0.0701259,0.186200 8,-0.0112406,0.1303681,0.0093522,0.0537969,0.1805831,-0.022934,0.04090 2,0.0220362,0.1026529,0.0988846,-0.0819395,-0.1703409,-0.149398,0.2790 626,-0.1521951,-0.254798,-0.1104444,0.1627845,0.0751831,0.0242694,0.07 63592,0.0249339,0.0620085,0.0722959,0.0630581,0.0340816,0.0437203,-0.0 346722,0.097968,0.0713425,0.1430246,-0.0986616,-0.058906,0.0476775,-0. 0127276,0.0414862,0.0259406,-0.0016282,-0.0914251,0.0242303,0.0759305, 0.0450987,-0.0702255,0.0962064,-0.1280028,-0.0370905,-0.1450623,0.0506 842,-0.1363427,-0.0886732,-0.0181518,-0.0063856,-0.0190265,0.0170991,- 0.2284104,-0.1062758,-0.2033596,-0.1232765,-0.215644,0.0323086,-0.1605 811,0.0264607,-0.1655304,0.0206703,0.1522236,0.0682431,0.1307329,-0.06 32679,0.0026907,0.0942868,-0.0336885,0.0661774,0.050658,0.0014617,0.15 33538,0.0300046,0.0588808,0.0222026,0.1455417,0.0505729,-0.0527076,-0. 0512293,-0.0992134,0.0173162,-0.0848975,-0.1940508,0.0605051,0.0472278 ,0.0608044,0.0448867,0.0049468,0.043139,0.0319134,0.0393652,0.0142042, 0.0221469,0.0248032,-0.0466525,-0.2157798,0.0829942,0.0801394,0.006566 2,0.0122612,0.093402,-0.0315969,-0.0149895,0.0054364,0.1164573,0.06422 62,0.0141569,-0.0014714,0.0166679,0.0307811,-0.0069862,0.0251037,-0.05 75686,-0.225495,-0.0124423,-0.1243117,0.0579798,-0.0758564,-0.1534683, 0.0540723,0.056744,0.0809189,0.0293165,-0.2101403,0.0705651,-0.0777534 ,0.0305093,0.0144017,-0.0105826,-0.0934859,-0.0026483,0.0358033,0.0541 555,-0.0220786,0.0119024,-0.0217252,0.0149532,0.0272639,-0.002843,0.01 69982,0.114671,0.0765925,0.0783331,0.0377234,0.0658642,-0.1603596,-0.0 41577,0.0486114,-0.0520717,0.0356209,0.0547224,-0.0194884,0.006017,-0. 0190555,0.0407804,-0.0097705,0.0395068,0.0271106,-0.2301377,-0.2132701 ,-0.0193912,-0.0796995,0.0087242,0.0601064,0.0149627,-0.100755,0.00819 62,0.0292781,0.0445526,0.0745248,0.0670811,0.1018779,-0.1420467,-0.095 1034,0.0466743,-0.0781001,-0.0034555,-0.1939687,0.0374234,-0.1330517,0 .0298415,0.0687241,0.017735,-0.0786691,0.017142,-0.0115445,-0.0219964, -0.1198592,0.0817662,-0.1254474,-0.0861507,0.0942293,0.0520315,0.05854 9,-0.0208796\Polar=105.4000371,-8.8773857,117.1061462,-5.5928194,-12.8 023438,104.5394055\Quadrupole=0.0130922,-0.1518952,0.138803,0.0157672, -0.9584619,-0.0601745\PG=C01 [X(C8H16)]\NImag=0\\0.57880718,-0.0001362 4,0.58303565,-0.00446358,-0.00061546,0.46203473,-0.07760955,0.00026252 ,0.00276991,0.45744470,-0.00011407,-0.07745042,-0.00327121,0.00885326, 0.48771199,0.00056371,-0.00222976,-0.17448814,-0.00622981,0.00190851,0 .49027835,-0.00118664,-0.00014812,-0.00605236,-0.12443519,0.00280909,- 0.01846684,0.42880873,-0.00074048,-0.00027419,0.00018635,-0.00830226,- 0.07293922,-0.00443026,0.03139995,0.53800392,-0.03247857,0.00213898,-0 .01714543,-0.02749768,0.00052123,-0.08540655,-0.05598223,-0.03016242,0 .56165136,0.00105293,0.00011420,-0.00001857,-0.01864613,0.02196339,0.0 0680569,-0.11419654,0.05140573,0.02721200,0.34373762,-0.00072269,0.000 15216,0.00045322,0.01321923,0.00016796,0.00785072,0.03896498,-0.147687 74,-0.02472652,-0.08714636,0.69034164,-0.00008961,0.00110713,0.0012197 2,-0.00186817,0.01266381,0.00561377,0.01820352,-0.02049289,-0.09337165 ,-0.12849758,-0.21691108,0.48929448,-0.00084994,-0.00038135,-0.0005450 7,0.00019142,-0.00033569,0.00041720,-0.01016902,-0.00011279,0.01751863 ,-0.12689454,-0.00570812,0.06385263,0.52615293,0.00017685,-0.00064271, -0.00003751,-0.00044016,-0.00094051,-0.00142543,0.01413846,0.00313840, -0.01948646,-0.00316224,-0.08677984,0.01171519,-0.03125335,0.57817900, 0.00049772,-0.00023285,0.00027891,-0.00029731,0.00014698,-0.00012938,0 .00777944,-0.00306415,-0.00489804,0.05865439,0.01615290,-0.15680418,0. 02861234,0.00572376,0.51164802,-0.00025088,-0.00009557,-0.00010941,0.0 0044680,0.00010096,0.00001725,-0.00000474,-0.00190761,0.00384430,-0.01 194797,0.01720609,0.00303710,-0.12797099,0.11749053,0.02621336,0.13567 255,0.00007098,-0.00000130,0.00004893,-0.00003431,-0.00006941,-0.00024 686,-0.00042615,0.00068850,0.00114157,-0.00356467,0.00413179,0.0012731 1,0.11925733,-0.22812497,-0.04046246,-0.13022539,0.24534551,-0.0001468 8,0.00008123,-0.00021393,-0.00018405,-0.00036803,-0.00081243,0.0029130 1,0.00174834,-0.00298022,0.01407897,-0.02268250,-0.00458109,0.02510250 ,-0.03778142,-0.05869957,-0.03209375,0.04187033,0.06125597,-0.00138997 ,0.00057070,0.00022052,0.00000661,-0.00002799,0.00037578,0.00042424,0. 00010312,-0.00107255,0.01408177,-0.00560106,0.01867260,-0.11908649,0.0 3449041,-0.11187721,-0.00900989,0.00234163,-0.01332923,0.13084243,0.00 052452,0.00055783,0.00003607,-0.00011781,0.00005919,0.00009576,0.00006 445,-0.00000651,-0.00017375,0.00125606,-0.00311976,0.00611225,0.035033 11,-0.06126790,0.04790331,0.01344087,-0.00508951,0.02287203,-0.0352504 3,0.06229401,-0.00096865,-0.00026382,-0.00051577,0.00029476,-0.0002349 6,-0.00062069,0.00015517,0.00051239,0.00119689,-0.01266931,0.00836679, -0.02143288,-0.11266487,0.04801586,-0.22456551,0.00395396,-0.00100206, 0.00691531,0.12311846,-0.05590670,0.24500003,-0.00018720,-0.00031825,- 0.00012377,0.00009248,0.00002540,-0.00033862,0.00094210,-0.00120498,0. 00003698,-0.01199629,-0.01541626,-0.00186975,-0.14687024,-0.12040044,- 0.02871129,0.01308200,0.01384869,0.00337501,-0.01143686,-0.01388202,-0 .00390234,0.15713508,0.00001267,0.00007259,-0.00000643,-0.00007064,0.0 0019075,-0.00009088,0.00085295,0.00009179,0.00019323,-0.00312166,-0.00 508688,0.00305607,-0.11949335,-0.19684722,-0.03857763,-0.01674878,-0.0 1875549,-0.00480846,0.00502252,0.00622940,0.00081392,0.13482171,0.2123 3237,-0.00019342,-0.00024603,-0.00008159,-0.00008258,0.00012059,0.0000 3554,-0.00100753,0.00084933,0.00043996,0.01905195,0.02327409,0.0031038 6,-0.02740209,-0.03650446,-0.05293189,-0.00346456,-0.00343300,-0.00198 832,-0.01689130,-0.02200051,-0.00501590,0.02915935,0.03885538,0.059346 37,-0.00014147,-0.00009025,0.00022739,0.00019117,0.00046692,0.00037608 ,0.00327806,0.02022371,-0.00899494,-0.07931049,0.02733600,0.01679212,0 .00367288,-0.01644098,0.01634128,0.00043772,-0.00134368,-0.00019503,-0 .00185339,-0.00053202,0.00260398,-0.00141747,-0.00119923,0.00195718,0. 36194910,0.00045339,-0.00012312,-0.00028554,-0.00482332,-0.00180191,-0 .00138991,0.01037208,-0.02669741,0.01195000,0.02585168,-0.40975204,0.2 0571169,-0.00169761,-0.00380997,0.01039148,0.00055941,0.00064781,-0.00 125388,-0.00030100,0.00100996,-0.00153751,0.00118265,0.00125075,-0.000 83623,-0.15594237,0.70905008,0.00014387,-0.00004848,-0.00026662,0.0010 2734,-0.00185560,0.00016097,0.00033855,-0.00408497,0.00844388,0.017356 61,0.20429606,-0.21153059,0.00598355,0.02723182,-0.01711439,-0.0015510 2,0.00093398,0.00072591,0.00179281,0.00084169,-0.00227651,0.00150976,0 .00024785,-0.00200619,-0.22545732,-0.20675483,0.52560065,-0.00004765,0 .00001246,-0.00007538,0.00028486,-0.00159385,-0.00020959,0.00796615,0. 00260900,0.00298863,0.00166484,0.00140806,0.00236606,-0.00374698,-0.00 326035,-0.00328112,0.00045006,-0.00009687,-0.00016946,0.00053984,0.000 38608,-0.00066514,-0.00019639,-0.00049167,0.00079843,-0.14663263,0.134 99576,0.05581977,0.14777810,0.00007909,0.00000268,-0.00016238,-0.00027 461,-0.00146049,-0.00054539,0.00170696,-0.00010306,0.00551024,0.018091 18,-0.01707303,-0.00858310,-0.00118469,-0.00041503,-0.00361530,-0.0007 2021,0.00029169,0.00083519,0.00012233,0.00049280,-0.00029395,-0.000272 78,-0.00004069,0.00053183,0.13207348,-0.21000778,-0.04816191,-0.147009 91,0.22318526,-0.00000439,-0.00001390,-0.00004654,0.00023780,-0.001080 87,-0.00012398,0.00571274,0.00422229,0.00124641,-0.01008476,0.01420238 ,0.00708241,-0.00442552,-0.00082375,-0.00191729,0.00026177,0.00001959, -0.00017057,0.00037622,0.00041816,-0.00039588,-0.00030059,-0.00034125, 0.00064152,0.05736902,-0.05214124,-0.06925963,-0.06087289,0.05216635,0 .06473267,-0.00003159,0.00001411,0.00006296,0.00010521,0.00092589,-0.0 0001737,-0.00424469,-0.00092116,-0.00271023,0.00346975,0.00042085,-0.0 0113291,0.00739733,0.00350741,0.00554935,0.00009231,-0.00008032,-0.000 34165,-0.00124322,-0.00087425,0.00138034,0.00086932,0.00035640,-0.0016 4343,-0.13536313,-0.01302296,0.14123116,-0.00715244,-0.00356877,0.0128 1399,0.13627911,-0.00004805,0.00004990,0.00005406,0.00006200,0.0003824 7,0.00012616,-0.00319734,0.00064039,-0.00029886,-0.01637237,-0.0008352 4,0.02285559,0.00485236,-0.00144003,0.00431779,-0.00017513,0.00023792, -0.00005600,-0.00125092,-0.00048811,0.00139596,-0.00000362,0.00015097, -0.00037047,-0.01016925,-0.05897602,0.03066528,0.01198356,0.00532886,- 0.01792163,0.01391568,0.05534098,-0.00004062,-0.00006055,0.00003794,0. 00007657,0.00111126,0.00011195,-0.00329378,-0.00255317,-0.00137107,0.0 1155329,-0.00037374,-0.01124875,0.00378631,0.00502105,0.00472320,-0.00 031464,-0.00017166,0.00027214,-0.00055559,-0.00010459,0.00047257,0.000 91553,0.00076150,-0.00186780,0.13904307,0.03429135,-0.23415705,0.00275 946,0.00183607,-0.00314510,-0.15376517,-0.03960372,0.24577462,0.000925 71,-0.00021500,0.00129170,-0.01740288,-0.02567587,0.00846669,-0.094916 83,-0.09632498,0.03079559,0.00787380,0.01896238,-0.00456200,0.00070558 ,0.00066546,-0.00011204,0.00022201,-0.00004591,-0.00015222,-0.00000146 ,-0.00008653,0.00006122,-0.00018212,-0.00000931,-0.00007445,-0.0021441 2,0.00199454,0.00112623,-0.00080867,0.00049154,-0.00093207,0.00027797, 0.00015360,0.00025796,0.11191169,0.00015142,0.00003562,0.00023723,-0.0 0142468,-0.00223892,0.00081466,-0.09564334,-0.23201429,0.05505043,-0.0 1082070,-0.02464750,0.00785616,-0.00126540,0.00123977,0.00108643,0.000 03286,0.00038590,0.00034327,0.00010039,-0.00003821,-0.00041953,0.00093 768,0.00036199,-0.00049405,0.00328499,-0.00275919,-0.00291954,0.001167 17,-0.00062573,0.00124604,-0.00048556,-0.00002874,-0.00038404,0.101219 57,0.25644760,0.00005284,-0.00089078,0.00100987,-0.00783860,-0.0115443 2,0.00244875,0.03146805,0.05593062,-0.06941434,-0.00473554,-0.00878270 ,0.00216686,-0.00012927,-0.00058546,0.00032109,-0.00022806,0.00008098, 0.00006531,-0.00007616,-0.00007895,-0.00003866,0.00004259,-0.00010083, 0.00007796,0.00123833,-0.00099274,-0.00003523,0.00017738,0.00000613,0. 00067555,-0.00012476,-0.00020319,0.00027713,-0.03329995,-0.06144946,0. 06946989,-0.00595580,0.00043854,-0.00117729,-0.00110788,0.00057112,-0. 03128961,-0.04599246,-0.00248828,0.02561305,-0.00525174,0.00266796,0.0 1971960,-0.00131496,0.00369101,0.00043926,-0.00088354,0.00007751,0.000 86200,0.00022006,-0.00017418,-0.00009824,0.00017285,-0.00002895,-0.000 22345,-0.00004450,-0.00132692,0.00037678,-0.00022574,-0.00027371,-0.00 024520,0.00056216,0.00024377,-0.00015740,-0.00133578,0.00066564,0.0146 6758,0.05864268,-0.00004383,0.00037961,0.00008075,-0.00105673,-0.00061 855,-0.00195974,-0.00164391,-0.05153528,0.00071454,0.00444434,-0.00068 647,-0.02616865,0.00159116,-0.00314600,-0.00014709,0.00087626,0.000334 85,-0.00072780,-0.00019366,-0.00002824,0.00005081,0.00015723,0.0001500 7,0.00005550,0.00099653,0.00056187,-0.00068066,-0.00016268,0.00036823, 0.00012134,-0.00021901,-0.00027943,0.00051088,-0.00164308,0.00088706,0 .02846885,-0.00390467,0.05292697,-0.00360802,0.00022835,0.00089630,-0. 00016277,0.00036361,-0.01616432,0.02602823,-0.00027898,-0.30114520,0.0 0231401,0.00109929,-0.00847364,0.00032800,-0.00213031,0.00071114,0.000 45089,-0.00003365,-0.00041378,-0.00025727,0.00012065,0.00017772,-0.000 06130,0.00003904,0.00005769,-0.00056188,0.00159060,0.00130318,0.000389 15,0.00010514,0.00059299,-0.00078662,-0.00080946,0.00006409,0.00074055 ,0.00035122,-0.00759047,-0.02628779,-0.00035361,0.32777741,-0.00115839 ,0.00219276,0.00358587,-0.09217412,0.03501497,0.01308824,-0.02522705,0 .02892589,0.00694471,-0.00394098,-0.00130952,-0.00330363,0.00000294,0. 00058715,-0.00013492,-0.00012584,0.00005734,0.00026158,-0.00003544,-0. 00007664,0.00009230,0.00000496,-0.00004305,-0.00000838,-0.00052775,0.0 0078085,0.00064365,0.00035095,0.00054781,0.00017246,-0.00013626,-0.000 09555,-0.00032014,0.00052486,0.00186772,0.00057277,0.00097144,0.000356 18,0.00115208,0.55851801,0.00188431,-0.00435694,-0.00716402,0.03465946 ,-0.14530095,-0.02408207,0.00727135,-0.00457245,0.00089253,-0.00063663 ,-0.00031693,-0.00066645,0.00010340,0.00015767,-0.00001742,-0.00008375 ,0.00006413,0.00005775,0.00008176,-0.00000884,-0.00001576,0.00000539,- 0.00002065,-0.00001660,-0.00017964,0.00049087,0.00024061,0.00005924,0. 00019446,0.00005004,-0.00003827,-0.00003234,-0.00011795,-0.00177554,0. 00064363,-0.00020821,-0.00060578,0.00005095,-0.00050040,0.04414201,0.4 9255224,0.01520289,-0.03195547,-0.01814406,0.01239775,-0.02392110,-0.0 8481416,-0.00587385,0.00937178,0.00328749,-0.00190198,-0.00080499,-0.0 0153655,-0.00002905,0.00044997,-0.00017496,-0.00006899,0.00004235,0.00 019334,-0.00013986,-0.00007499,0.00016962,0.00004269,-0.00004262,0.000 04296,-0.00025517,0.00053091,0.00033091,0.00010866,0.00029519,0.000088 64,-0.00006225,-0.00007793,-0.00009393,0.00053214,0.00007610,0.0003927 4,-0.00105271,0.00110543,0.00026054,0.01598331,-0.03029296,0.56925068, -0.00110476,0.00266249,0.00026166,-0.00166781,-0.00003779,0.01432888,0 .00055642,-0.00011608,0.00121257,0.00010291,-0.00012133,-0.00008954,0. 00003484,-0.00006406,0.00001289,0.00001363,-0.00000040,-0.00002372,0.0 0002857,0.00000396,-0.00002731,-0.00000398,0.00000405,-0.00000619,0.00 003879,-0.00002815,-0.00004049,0.00000475,-0.00001996,0.00000425,-0.00 000118,0.00001346,0.00000532,-0.00002520,-0.00008584,0.00000573,-0.000 27048,0.00036241,-0.00033149,-0.04927979,-0.00030604,0.00281983,0.0487 6456,0.00256222,-0.00507301,-0.00079521,-0.00049646,-0.00145491,-0.028 38132,-0.00098023,0.00077672,-0.00074014,-0.00027692,-0.00005535,0.000 13327,-0.00005732,0.00010801,-0.00002080,-0.00001187,-0.00000546,0.000 03793,-0.00005786,-0.00001238,0.00004823,0.00001403,-0.00000674,0.0000 1494,-0.00000120,-0.00001084,0.00001408,-0.00000268,0.00001181,0.00000 088,0.00000320,-0.00001514,0.00000120,0.00010469,0.00000529,0.00016182 ,0.00036147,0.00003431,0.00055174,-0.00027594,-0.04960057,-0.01245819, -0.00212696,0.05226828,0.00146105,-0.00328797,0.00081796,-0.00025316,0 .00033381,-0.01060201,-0.00079367,0.00077586,0.00017918,-0.00002018,-0 .00004017,0.00045376,-0.00006085,0.00008343,-0.00001286,0.00000334,-0. 00001962,0.00003231,-0.00004762,-0.00000188,0.00005054,0.00001303,-0.0 0000127,0.00000504,0.00005946,-0.00005730,-0.00004336,-0.00001772,-0.0 0002911,-0.00001426,0.00001455,-0.00000455,0.00001213,0.00004484,-0.00 004646,-0.00005357,0.00044973,-0.00002519,0.00066644,0.00340077,-0.013 54682,-0.30740011,-0.00400506,0.01596127,0.33494265,0.00040989,-0.0001 2721,-0.00042990,0.00603005,0.01115859,-0.00576270,0.00109500,0.001016 89,-0.00030965,0.00018202,-0.00008520,0.00007663,0.00000513,-0.0000289 3,0.00002144,0.00001055,-0.00000799,-0.00001086,-0.00000807,0.00000622 ,0.00000577,-0.00000279,0.00000391,0.00000175,0.00007710,-0.00000871,- 0.00004646,0.00000130,-0.00002959,-0.00000005,-0.00000435,-0.00000631, 0.00000683,-0.00022248,0.00009564,0.00011991,-0.00006231,0.00000738,-0 .00003819,-0.11527169,-0.10358827,0.04659573,-0.00026483,0.00105246,-0 .00022331,0.12243255,-0.00075345,0.00095840,0.00141451,-0.01520725,-0. 02220328,0.01064175,-0.00183322,0.00038271,0.00012178,0.00015465,0.000 41445,-0.00023979,0.00001373,-0.00003851,0.00001049,0.00000754,-0.0000 0026,-0.00001452,-0.00000187,-0.00000981,-0.00001663,0.00001652,0.0000 0203,-0.00000742,-0.00004763,0.00011432,0.00006749,-0.00000615,0.00002 092,-0.00003891,-0.00000297,0.00001996,-0.00003982,0.00107750,0.000560 53,0.00010631,0.00005269,0.00003305,-0.00005616,-0.10249801,-0.2084096 0,0.07243647,0.00180743,0.00223924,-0.00046323,0.11225283,0.22879813,- 0.00063969,-0.00065692,0.00082895,-0.00563014,-0.00801625,0.00220358,- 0.00012253,0.00031049,-0.00005677,-0.00017795,-0.00009050,-0.00011244, 0.00000625,0.00001286,0.00001135,-0.00000712,0.00000104,-0.00000021,0. 00000883,-0.00000112,-0.00000856,-0.00000585,-0.00000043,-0.00000003,- 0.00000988,-0.00000435,0.00000100,0.00002271,0.00001558,0.00002109,-0. 00000923,-0.00000703,-0.00001063,-0.00023759,0.00015457,0.00013573,0.0 0006567,0.00005204,0.00005116,0.04652682,0.07309619,-0.08248899,0.0172 4021,0.02620008,-0.01024221,-0.05247169,-0.07913139,0.08471781,0.00015 848,-0.00068189,-0.00086791,-0.01389789,-0.00031720,-0.00488292,-0.000 86365,0.00364465,0.00214096,-0.00016682,-0.00071089,-0.00100258,-0.000 01971,0.00023253,-0.00005942,-0.00007761,0.00003416,0.00008872,0.00000 615,-0.00002828,0.00001972,0.00000246,-0.00002089,0.00000663,-0.000257 93,0.00036936,0.00022576,0.00004040,0.00019057,0.00001880,-0.00003177, -0.00003514,-0.00006753,0.00052481,0.00004219,0.00016487,0.00024576,-0 .00006595,-0.00013556,-0.27929902,0.01140452,-0.08157626,0.00207886,-0 .00031665,0.00019920,-0.01448576,0.00095362,-0.00540252,0.30380221,0.0 0008981,0.00084680,0.00118118,0.02643333,-0.00212038,0.00998631,0.0020 0341,-0.00488784,-0.00220691,0.00120010,0.00088091,0.00095618,0.000019 68,-0.00027060,0.00007518,0.00006270,-0.00002798,-0.00010964,-0.000001 43,0.00002900,-0.00003894,0.00000003,0.00001717,-0.00000231,0.00024367 ,-0.00024922,-0.00021124,-0.00011179,-0.00018551,-0.00006978,0.0000302 9,0.00004024,0.00009614,0.00009418,0.00025214,-0.00025860,-0.00030877, -0.00012927,-0.00006644,0.01046843,-0.04890489,0.00418243,-0.00150562, -0.00076585,-0.00016918,-0.02418665,0.00209661,-0.01005698,-0.01419015 ,0.05200483,0.00109965,0.00002914,0.00073759,0.00960730,-0.00012416,0. 00173463,0.00090889,-0.00100667,-0.00038975,0.00029090,-0.00019912,0.0 0079705,-0.00008413,0.00007122,0.00003417,-0.00002442,-0.00000516,0.00 001028,0.00000209,0.00000920,-0.00001375,-0.00000202,-0.00000124,-0.00 000329,0.00011051,-0.00009315,-0.00006957,-0.00005561,-0.00006165,-0.0 0003023,0.00002416,0.00000476,0.00002646,-0.00018609,-0.00026892,-0.00 016374,0.00023880,-0.00008823,0.00041910,-0.08212578,0.00451094,-0.078 08023,-0.03157197,0.00132258,-0.00957853,0.01208117,-0.00149710,0.0041 1633,0.09005338,-0.00314433,0.08035090,-0.00178289,-0.00261359,0.00531 838,-0.10394990,-0.04059538,0.01813922,-0.02467527,-0.02507033,0.00788 915,0.00012254,-0.00127007,-0.00014247,-0.00006919,-0.00018566,0.00015 396,-0.00000731,0.00006347,0.00003971,-0.00009695,0.00003959,0.0000793 5,0.00001858,0.00011176,0.00006615,-0.00101958,-0.00027263,-0.00027854 ,-0.00021112,-0.00005283,-0.00004890,-0.00017380,0.00012838,0.00028123 ,-0.00550211,0.00011207,-0.00185969,0.00152646,-0.00004941,0.00134017, 0.00725756,0.00833793,-0.00496183,0.00010703,0.00006842,-0.00003902,-0 .00061352,0.00441799,0.00065687,0.00047006,0.00115268,-0.00016782,0.54 373764,-0.00105743,-0.00167896,0.00556370,-0.03780933,-0.13524236,0.02 596756,-0.00576578,0.00008338,-0.00202368,0.00010437,0.00055272,-0.000 20163,0.00011913,-0.00026412,-0.00003021,0.00006591,-0.00004097,-0.000 04763,-0.00008053,0.00007570,0.00010514,-0.00007223,-0.00003502,0.0000 7040,0.00042016,-0.00031129,-0.00023129,-0.00011326,-0.00005549,0.0000 2190,-0.00010268,-0.00004097,0.00024439,0.00168540,0.00119217,0.000390 48,0.00047096,0.00014549,0.00034001,-0.01440001,-0.03405370,0.00941060 ,-0.00070709,0.00156503,0.00093946,0.00184478,-0.00453029,-0.00149571, -0.00119132,0.00131331,0.00032359,-0.05178360,0.51549735,0.01983900,0. 02838662,-0.01991406,0.01838286,0.02654367,-0.08860928,-0.00565477,-0. 00860399,0.00358091,0.00046313,-0.00043086,-0.00035971,-0.00003371,0.0 0003586,-0.00015146,-0.00003224,0.00004800,0.00010073,-0.00004908,0.00 002716,0.00012657,-0.00000205,0.00002204,0.00006754,-0.00076372,-0.000 16446,0.00017725,-0.00017690,0.00008924,-0.00009762,-0.00021063,0.0001 6836,0.00027829,-0.00353465,-0.00078881,-0.00062527,-0.00098093,-0.000 93743,0.00049964,-0.00514839,-0.00595212,0.00324233,-0.00034956,-0.001 17166,0.00034118,0.00047232,-0.00294717,-0.00023081,-0.00003663,0.0004 4988,0.00007999,0.02214717,0.03143310,0.56618595,0.00045694,0.00022993 ,-0.00070180,0.00855874,-0.01566715,-0.00584966,0.00041658,0.00037610, -0.00053131,-0.00063263,-0.00107422,0.00023764,-0.00004459,0.00007793, 0.00004049,0.00001735,-0.00001435,-0.00001035,0.00000311,0.00000658,-0 .00005348,0.00005364,0.00002966,-0.00005475,-0.00066733,0.00077038,-0. 00030896,-0.00007211,-0.00001800,-0.00006593,-0.00046874,-0.00002246,- 0.00012081,0.00025782,0.00017435,0.00014247,-0.00002799,-0.00001074,-0 .00001055,-0.00195922,-0.00237415,0.00124932,-0.00016324,0.00014708,0. 00006944,0.00057534,-0.00117504,-0.00007757,0.00025126,-0.00014478,0.0 0014260,-0.09384527,0.09615953,0.03043164,0.09979735,0.00065493,0.0006 4198,-0.00139840,0.01110663,-0.02230082,-0.00761061,0.00137524,0.00007 720,-0.00001464,0.00015722,0.00014130,0.00027809,-0.00005975,0.0001472 3,0.00010221,0.00001505,-0.00000597,0.00000290,0.00000928,-0.00002406, -0.00007898,0.00010123,0.00001775,-0.00009861,0.00054564,0.00050341,0. 00023437,0.00016075,0.00002407,-0.00002381,0.00016453,-0.00001063,-0.0 0029752,-0.00000819,0.00004870,0.00011730,-0.00017390,-0.00002711,-0.0 0001418,-0.00440461,-0.00316170,0.00308699,-0.00009150,0.00029871,-0.0 0014964,0.00066084,-0.00175988,-0.00050164,0.00006409,0.00036762,0.000 14033,0.09423130,-0.24777781,-0.06259862,-0.10387223,0.27125045,-0.000 68788,0.00072024,0.00094612,-0.00597062,0.00977225,0.00191724,-0.00013 974,-0.00057885,0.00021606,0.00023635,-0.00037857,0.00023439,-0.000057 56,0.00004292,-0.00000914,0.00000896,-0.00000931,-0.00000831,0.0000491 3,0.00001141,-0.00005585,0.00003526,0.00001756,-0.00004188,0.00011997, 0.00026671,0.00008562,0.00015600,0.00002891,-0.00000663,-0.00023410,-0 .00002634,-0.00044691,-0.00011803,0.00005971,-0.00007777,0.00009498,0. 00001897,-0.00003127,0.00115919,0.00153022,-0.00051506,-0.00003672,0.0 0024913,0.00033054,-0.00002911,0.00065108,0.00064349,0.00023116,-0.000 16390,-0.00010577,0.02955658,-0.06287594,-0.06969501,-0.03395426,0.067 76331,0.07097937,-0.00182267,-0.00297039,0.00065857,-0.00214349,0.0015 1527,0.01806744,0.00085251,0.00045881,0.00139883,-0.00011709,-0.000005 86,-0.00005199,0.00001371,-0.00002632,-0.00001462,0.00000470,0.0000016 4,-0.00001993,0.00003695,0.00000350,-0.00004179,-0.00000098,-0.0000057 0,-0.00001183,-0.00004791,-0.00004120,0.00009031,0.00007412,0.00001480 ,-0.00001282,-0.00013714,0.00008387,-0.00013242,0.00024277,0.00007198, -0.00019422,-0.00030201,-0.00015045,-0.00051195,0.00028887,0.00085380, -0.00024593,0.00023943,-0.00013202,-0.00028489,-0.00017425,0.00016115, -0.00007594,0.00001451,-0.00007340,-0.00009975,-0.04980225,0.00075951, 0.01272624,-0.00096491,-0.00035848,0.01412421,0.04988060,-0.00310268,- 0.00408223,0.00099141,-0.00013751,0.00036912,0.02582538,0.00079006,0.0 0081986,0.00029299,0.00002719,-0.00010889,-0.00001073,0.00004275,-0.00 002189,0.00006397,-0.00000311,0.00000490,-0.00001598,0.00002326,-0.000 01338,-0.00002658,-0.00000838,0.00000803,-0.00000838,0.00006188,0.0001 9321,-0.00008477,-0.00006053,-0.00001808,0.00000835,-0.00001067,-0.000 00504,0.00012823,0.00035342,-0.00001814,-0.00012800,-0.00022637,0.0000 2425,-0.00045892,0.00010464,0.00133078,0.00115752,0.00001040,-0.000336 92,-0.00045917,-0.00001914,0.00034226,-0.00022078,0.00005095,-0.000081 05,-0.00003497,0.00092727,-0.04944684,-0.00904644,-0.00007947,0.000491 61,-0.02900783,0.00172862,0.05109896,0.00221879,0.00306738,0.00074781, -0.00021437,-0.00108588,-0.01215731,-0.00075686,-0.00054455,0.00013346 ,0.00002475,0.00008002,0.00016368,-0.00001989,0.00000238,0.00001121,0. 00001581,-0.00000938,0.00001357,-0.00005628,0.00000955,0.00004262,0.00 001202,-0.00000091,0.00000336,0.00017539,0.00013819,-0.00021526,-0.000 05185,-0.00004469,0.00005745,-0.00000918,-0.00007075,0.00016193,0.0000 2249,0.00009922,0.00034413,0.00052780,0.00003303,0.00064869,-0.0001937 8,-0.00102624,0.00033735,-0.00019902,0.00057869,0.00052514,0.00007349, 0.00012369,0.00033318,0.00001266,0.00003388,-0.00001819,0.01339150,-0. 00793551,-0.30631331,-0.00010097,-0.00027024,-0.00772361,-0.01544281,0 .00755417,0.33411954,0.00029738,0.00074992,-0.00103566,-0.01716615,0.0 0164753,-0.00687375,-0.00081025,-0.00318973,0.00236389,0.00057825,-0.0 0080964,-0.00037976,-0.00002076,0.00008111,-0.00004270,-0.00006159,0.0 0004579,0.00006876,0.00000773,-0.00001082,0.00003416,-0.00001581,0.000 01541,0.00003863,-0.00017051,0.00006962,0.00002019,-0.00007401,0.00008 919,0.00000577,-0.00002284,-0.00003705,0.00009403,-0.00134331,-0.00019 901,-0.00037399,0.00037190,0.00013583,0.00000879,0.00039924,0.00130977 ,-0.00012104,0.00003017,-0.00003202,0.00002678,0.00028040,-0.00005133, 0.00026130,0.00069051,-0.00052165,-0.00003776,-0.27256160,0.01049997,- 0.08852743,-0.01156130,0.00025139,-0.00470820,0.00320358,-0.00007302,0 .00061478,0.29720282,0.00007350,0.00078496,-0.00094316,-0.02409937,0.0 0012328,-0.01006971,-0.00215018,-0.00425219,0.00225535,0.00048673,-0.0 0060201,0.00014315,-0.00006809,0.00014607,0.00001278,-0.00001116,0.000 01988,0.00003639,0.00001337,-0.00001516,-0.00003432,0.00007215,0.00002 422,-0.00005577,0.00024511,0.00040445,0.00014833,0.00011096,0.00005714 ,-0.00002788,0.00001620,-0.00000802,-0.00029871,-0.00174148,0.00001792 ,-0.00041314,0.00031959,0.00001514,0.00009478,-0.00105442,0.00126003,- 0.00056495,0.00003536,-0.00009109,-0.00000855,0.00021168,0.00035320,0. 00012464,0.00041352,-0.00037343,0.00014256,0.01145747,-0.04875049,0.00 388656,0.02619498,0.00028186,0.01212945,-0.00141575,-0.00086062,-0.000 64686,-0.00970407,0.05143707,0.00094552,-0.00009828,0.00067185,0.01086 232,-0.00097276,0.00280267,0.00123777,0.00132532,-0.00055517,-0.000166 29,0.00032151,0.00009840,0.00002153,0.00006720,0.00000305,-0.00000119, 0.00000297,0.00000042,0.00002129,-0.00002223,0.00000692,0.00001440,-0. 00001738,-0.00001659,-0.00001440,0.00007770,-0.00016670,-0.00002362,-0 .00001850,0.00004643,-0.00000546,-0.00004973,0.00009716,0.00046456,0.0 0006530,0.00059125,0.00014055,0.00005250,0.00041096,-0.00018649,-0.000 33091,0.00007350,-0.00007864,0.00004158,0.00000871,0.00011524,-0.00018 375,-0.00008627,-0.00005578,-0.00013450,0.00011913,-0.08929008,0.00367 268,-0.08446815,0.00955421,0.00043079,0.00337389,-0.03105387,0.0019101 8,-0.01071691,0.09761803,-0.00614038,0.08760165,-0.08361650,0.08333546 ,0.03175505,-0.00112708,-0.00097438,-0.00020711,0.00013553,-0.00058092 ,0.00008327,0.00006376,0.00007954,-0.00016844,-0.00106736,-0.00011201, -0.00032038,0.00003721,-0.00002049,0.00004319,-0.00158117,-0.00009722, -0.00015069,-0.00000744,0.00001755,0.00002389,-0.00004012,0.00001375,0 .00004162,0.00001236,-0.00002567,0.00000651,-0.00003244,-0.00002509,0. 00001412,0.00000370,0.00001599,-0.00007230,0.00008214,0.00004019,0.000 13862,0.00044113,-0.00027372,0.00065371,0.00042174,0.00032196,0.000076 81,-0.00001411,0.00030406,-0.00008308,0.00039754,-0.00030566,-0.000111 78,0.00001623,0.00051785,0.00004661,0.00007757,-0.00021629,0.00021358, -0.00002779,-0.00016155,-0.00006529,-0.00005086,0.00007255,0.00001408, 0.08869923,0.08246491,-0.24854675,-0.07583193,-0.00060379,-0.00080827, 0.00032747,0.00031935,-0.00015348,-0.00026016,0.00012022,0.00007555,-0 .00064155,0.00050325,0.00046655,-0.00036343,0.00021530,-0.00010286,0.0 0019401,-0.00016472,-0.00019028,0.00080154,0.00027573,-0.00005023,0.00 024875,-0.00006349,0.00008667,0.00016093,0.00000952,0.00001921,-0.0000 0054,-0.00002813,-0.00004917,0.00001862,0.00004559,0.00002160,0.000014 83,-0.00015847,0.00006883,-0.00010391,-0.00049958,0.00112963,-0.000927 69,0.00027836,0.00000869,-0.00014084,-0.00003360,0.00029625,0.00018028 ,0.00002486,0.00002469,0.00017084,-0.00040728,0.00065853,0.00068144,0. 00018367,0.00044852,-0.00008837,-0.00009385,0.00023792,-0.00015804,-0. 00001255,0.00000224,-0.00003973,-0.09257293,0.26819102,0.03121649,-0.0 7458763,-0.07726005,0.01336492,-0.02976856,-0.00975169,0.00051796,-0.0 0023536,0.00124470,-0.00045915,-0.00011198,-0.00027989,-0.00024322,0.0 0026709,0.00003183,0.00002299,-0.00002643,0.00005242,-0.00011900,-0.00 014177,0.00027025,0.00013481,-0.00001914,0.00006842,0.00003910,0.00030 049,0.00009240,0.00001667,0.00000138,-0.00000071,-0.00001423,-0.000019 79,0.00001381,-0.00002578,0.00003601,-0.00004838,0.00019124,0.00019928 ,0.00006844,-0.00076994,0.00135368,-0.00701315,0.00101132,-0.00199997, -0.00095480,-0.00029631,0.00005350,0.00016405,0.00014804,0.00024916,0. 00014929,-0.00022882,-0.00135204,0.00153097,0.00012843,0.00089197,-0.0 0011114,-0.00037719,0.00005468,0.00026569,0.00004808,0.00012669,-0.000 03298,-0.03526575,0.08345341,0.08384593,-0.27491422,0.02492093,-0.0839 3764,-0.00079016,-0.00040368,0.00034258,0.00160114,0.00017865,-0.00010 946,0.00019828,-0.00043234,0.00022915,0.00001205,0.00004040,0.00042527 ,-0.00016435,0.00006981,-0.00011650,-0.00000171,0.00005459,-0.00050491 ,-0.00008662,-0.00000667,-0.00008712,-0.00002499,0.00010452,-0.0000140 4,-0.00001515,0.00005735,0.00000348,0.00000938,0.00000980,-0.00002135, 0.00012790,0.00003001,0.00019568,-0.00009706,0.00010868,-0.00029049,0. 00047384,0.00020114,0.00079204,0.00032392,-0.00010238,-0.00007106,-0.0 0004990,0.00001732,-0.00004194,0.00041390,-0.00038877,-0.00011679,0.00 036751,-0.00014477,0.00054078,-0.00001461,-0.00004819,0.00000786,0.000 30627,0.00005991,-0.00014351,0.00040514,0.00028265,-0.00002225,-0.0102 7859,0.00073049,-0.00335304,0.29824194,0.02488882,-0.05224147,0.009678 28,-0.00091328,-0.00156732,-0.00061920,-0.00006783,0.00025323,-0.00057 765,-0.00013203,0.00006540,-0.00026309,0.00008624,0.00022053,-0.000009 22,0.00005600,-0.00001109,0.00001275,-0.00008404,-0.00016266,0.0002343 8,0.00012917,-0.00002495,0.00010265,-0.00003000,0.00011631,0.00001909, 0.00000987,-0.00000092,0.00000963,-0.00001670,-0.00001497,0.00000709,0 .00034450,0.00015655,0.00014139,-0.00008195,0.00035712,-0.00010532,-0. 00086728,0.00020392,-0.00054781,-0.00001375,-0.00007215,0.00016724,-0. 00006101,-0.00001034,0.00000814,0.00010378,0.00013103,-0.00017721,0.00 069760,0.00003607,0.00028381,0.00004830,0.00002850,0.00004254,-0.00008 319,-0.00006317,-0.00009333,-0.00017975,0.00005466,0.00021617,0.027283 56,-0.00196524,0.01082976,-0.02780482,0.05107875,-0.08281308,0.0094824 8,-0.07857655,-0.03195904,0.00317679,-0.01226327,0.00202820,0.00005112 ,-0.00645943,0.00078409,-0.00056909,-0.00028713,0.00016519,0.00007967, -0.00026062,0.00004546,-0.00001862,0.00016637,-0.00009993,-0.00003048, 0.00032965,0.00004724,-0.00000752,0.00006196,-0.00020227,0.00031546,0. 00018298,-0.00001847,0.00008844,-0.00000430,-0.00000775,-0.00004121,-0 .00000534,0.00011057,-0.00019421,0.00020396,-0.00206234,-0.00004104,-0 .00107813,-0.00133799,0.00078187,0.00131980,0.00023609,0.00032160,0.00 032914,0.00010670,-0.00012251,-0.00003170,0.00078088,-0.00047636,-0.00 007949,-0.00125004,-0.00058663,0.00119784,0.00007905,0.00004205,-0.000 05290,0.00025178,-0.00030243,0.00028089,0.00079519,0.00038922,-0.00007 007,0.01066843,0.00002633,0.00372182,0.09202519,-0.00982207,0.08717125 ,-0.13005839,-0.10772614,0.05338634,-0.00123380,0.00069065,-0.00086079 ,0.00064590,0.00061710,-0.00035593,-0.00002725,0.00014846,-0.00002859, -0.00006405,0.00019525,0.00010983,0.00001784,-0.00000781,-0.00003981,- 0.00045287,0.00031069,-0.00005248,0.00003072,-0.00000869,0.00004712,0. 00001851,-0.00005311,-0.00003116,0.00001515,-0.00001356,0.00001029,-0. 00001896,-0.00000817,-0.00000426,0.00028634,-0.00004514,0.00008435,0.0 0007682,0.00006791,0.00015340,-0.00009827,-0.00045229,-0.00008915,0.00 003565,0.00023498,-0.00000245,0.00007476,0.00033990,0.00020406,0.00000 325,-0.00005965,0.00002447,0.00068715,0.00058045,0.00045092,-0.0000437 7,-0.00026498,-0.00005702,0.00038246,-0.00029792,0.00016432,0.00039186 ,0.00023872,-0.00011142,0.00745532,0.00946712,-0.00568760,-0.01604391, -0.02331219,0.01162685,0.13791955,-0.10736851,-0.19304708,0.07058555,0 .00121509,-0.00048703,-0.00046315,-0.00021224,0.00016758,-0.00011169,- 0.00014348,-0.00017219,0.00031726,-0.00000462,0.00020605,0.00055326,-0 .00014690,0.00008237,-0.00022627,0.00013673,-0.00027309,-0.00047527,-0 .00000865,-0.00003198,-0.00004962,0.00014164,0.00006907,-0.00006831,-0 .00000268,-0.00001130,-0.00000338,0.00001689,0.00003220,-0.00002231,0. 00033355,0.00011425,0.00021768,0.00019167,0.00011257,0.00002690,0.0004 7888,0.00066125,-0.00047705,0.00004664,0.00018435,0.00018987,-0.000128 62,0.00032993,0.00002719,0.00002958,-0.00000833,-0.00002325,0.00055485 ,0.00110856,0.00058583,0.00005409,0.00029909,-0.00017529,-0.00029632,0 .00013536,0.00016617,-0.00007487,-0.00002914,-0.00017572,-0.01663653,- 0.01986960,0.01044557,0.00246536,0.00343221,-0.00254284,0.11935844,0.2 0699491,0.05289285,0.06994636,-0.08357502,0.01916676,0.02558120,-0.011 36424,0.00085265,0.00075235,0.00157332,-0.00009481,0.00000481,-0.00020 988,-0.00009890,-0.00004550,-0.00010467,0.00002023,-0.00002464,0.00006 433,-0.00006667,0.00007972,0.00018124,-0.00002108,0.00000944,0.0000013 2,0.00000171,-0.00005342,0.00003634,0.00001483,0.00000630,0.00002756,- 0.00000152,-0.00002729,0.00002319,-0.00067968,-0.00051131,-0.00013280, 0.00018793,-0.00033448,0.00029133,-0.00005428,0.00142410,0.00127130,-0 .00037903,-0.00007175,0.00020697,-0.00005876,-0.00086868,0.00004087,-0 .00000370,-0.00010121,-0.00004238,-0.00079223,-0.00170274,-0.00694454, -0.00023487,-0.00003341,0.00015453,0.00125456,0.00181811,-0.00104509,0 .00010190,-0.00028649,0.00020687,-0.00733466,-0.00772228,0.00393277,-0 .00573197,-0.00953804,0.00420326,-0.05894127,-0.07830113,0.09120341\\0 .00000133,0.00000032,0.00003061,-0.00000759,0.00000331,0.00000400,0.00 000966,-0.00002631,-0.00001885,-0.00001493,0.00001694,0.00001810,-0.00 002235,0.00000569,-0.00001572,0.00000683,0.00000244,-0.00000252,0.0000 1097,-0.00000578,0.00000673,0.00000711,-0.00000759,0.00000206,0.000009 57,0.00000208,0.00000215,-0.00000361,0.00000419,-0.00000105,-0.0000029 1,0.00000078,-0.00000131,-0.00000342,0.00000498,0.00000521,-0.00000356 ,-0.00000043,0.00000045,0.00000668,-0.00001676,-0.00000612,-0.00000282 ,0.00000455,-0.00000256,-0.00000454,0.00000443,0.00000319,0.00000162,0 .00000499,0.00000132,0.00001706,0.00000270,0.00000041,-0.00000390,-0.0 0000004,0.00000126,-0.00000166,0.00000020,-0.00000554,0.00000066,0.000 00086,-0.00000064,-0.00000126,0.00000153,-0.00000883,0.00000268,0.0000 0061,-0.00000650,-0.00000161,-0.00000369,-0.00000584\\\@ The archive entry for this job was punched. MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 30 minutes 50.6 seconds. Elapsed time: 0 days 0 hours 2 minutes 36.7 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 27 14:57:19 2020.