Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/536064/Gau-8446.inp" -scrdir="/scratch/webmo-13362/536064/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8447. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,Solvent=ethan ol) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,72=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 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=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=2,72=4,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------------------------------- C6H14OCl(-1) E2 trans Zaitsev TS -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 C 5 B5 4 A4 1 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 1 D7 0 H 4 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 16 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 15 B20 14 A19 16 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.09811 B2 1.09617 B3 1.52559 B4 1.45412 B5 1.50881 B6 1.09255 B7 1.10011 B8 1.09324 B9 1.093 B10 1.09675 B11 1.09612 B12 2.2475 B13 3.59063 B14 1.36942 B15 1.11995 B16 1.12206 B17 1.09 B18 1.09 B19 1.09 B20 1.12073 B21 3.56882 A1 107.78885 A2 111.78754 A3 119.3536 A4 114.34208 A5 112.53356 A6 105.61189 A7 111.71642 A8 117.77267 A9 111.41161 A10 107.76605 A11 142.35522 A12 156.38678 A13 108.43746 A14 114.07987 A15 114.60066 A16 109.47122 A17 109.47122 A18 109.47122 A19 114.44374 A20 56.61491 D1 -123.72426 D2 61.35635 D3 -178.29307 D4 176.30025 D5 -64.18879 D6 52.82434 D7 42.87964 D8 -69.76834 D9 115.16348 D10 -120.27205 D11 -116.84177 D12 -98.91525 D13 152.5624 D14 120.10208 D15 59.09082 D16 179.09082 D17 -60.90918 D18 -119.79477 D19 -103.51398 3 tetrahedral angles replaced. Add virtual bond connecting atoms H13 and C4 Dist= 2.30D+00. Add virtual bond connecting atoms O14 and H13 Dist= 2.86D+00. Add virtual bond connecting atoms Cl22 and C5 Dist= 4.32D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0981 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0962 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5256 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4541 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0967 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2171 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5088 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.093 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2857 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.1001 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0932 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.5141 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3694 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1199 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.1221 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1207 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.09 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.09 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7888 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.7875 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.7661 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.1785 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 106.9984 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.1006 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.3536 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 111.4116 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.5501 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 110.7774 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 100.1786 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 103.8727 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 114.3421 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.7727 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 107.7464 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 114.5033 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 100.1326 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 99.075 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.5336 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 105.6119 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.7164 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 109.5765 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.361 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8673 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 107.2543 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 114.0799 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 114.6007 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 114.4437 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 104.2695 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.1321 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 104.0575 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 109.4712 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 109.4712 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 109.4712 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,6,-1) 176.1479 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,6,-2) 182.2459 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 61.3563 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -69.7683 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 175.867 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -59.8585 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 169.0169 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 54.6522 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -178.8948 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 49.9805 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -64.3841 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) -178.2931 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 42.8796 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -67.9572 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -46.8896 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,10) 174.2831 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 63.4463 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 62.2982 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,10) -76.5291 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 172.6341 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) 97.6348 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -135.6173 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) -21.8824 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.3002 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -64.1888 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 52.8243 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -43.5025 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 76.0085 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -166.9784 calculate D2E/DX2 analytically ! ! D28 D(22,5,6,7) 61.4217 calculate D2E/DX2 analytically ! ! D29 D(22,5,6,8) -179.0673 calculate D2E/DX2 analytically ! ! D30 D(22,5,6,9) -62.0542 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 130.2562 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -109.6417 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 10.4614 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 59.0908 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) 179.0908 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -60.9092 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -175.4958 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -55.4958 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 64.5042 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -66.6276 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 53.3724 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 173.3724 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.098108 3 1 0 1.043762 0.000000 -0.334891 4 6 0 -0.786498 1.178223 -0.566247 5 6 0 -0.354039 2.533841 -0.266661 6 6 0 -1.235370 3.610900 -0.849507 7 1 0 -0.921353 4.614596 -0.553444 8 1 0 -1.149822 3.504904 -1.941148 9 1 0 -2.284666 3.465040 -0.579551 10 1 0 0.716499 2.749121 -0.314117 11 1 0 -1.862505 1.064537 -0.386982 12 1 0 -0.443845 -0.944782 -0.334460 13 1 0 -0.691984 1.185516 -1.779601 14 8 0 -0.649417 1.283301 -3.289987 15 6 0 -1.789610 0.693990 -3.767475 16 1 0 -2.348902 1.316982 -4.511353 17 6 0 -1.625195 -0.283486 -4.293333 18 1 0 -1.152120 -0.988646 -3.609922 19 1 0 -2.583661 -0.684408 -4.623035 20 1 0 -0.980085 -0.126950 -5.157873 21 1 0 -2.552370 0.455483 -2.981763 22 17 0 -0.696359 2.897430 1.963793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098108 0.000000 3 H 1.096171 1.772829 0.000000 4 C 1.525589 2.185604 2.188969 0.000000 5 C 2.572315 2.899705 2.894625 1.454123 0.000000 6 C 3.909783 4.284617 4.300915 2.489908 1.508811 7 H 4.738110 4.987084 5.020352 3.439042 2.175690 8 H 4.168272 4.779489 4.435789 2.726867 2.092878 9 H 4.190714 4.476689 4.810904 2.733902 2.166184 10 H 2.858270 3.172604 2.768610 2.188673 1.093000 11 H 2.179890 2.609148 3.095535 1.096746 2.109219 12 H 1.096119 1.772530 1.762268 2.162935 3.480443 13 H 2.247504 3.188338 2.550579 1.217052 2.054550 14 O 3.590629 4.617789 3.639548 2.729211 3.285057 15 C 4.228261 5.230509 4.504692 3.389481 4.207329 16 H 5.253960 6.222366 5.539625 4.245495 4.845373 17 C 4.599383 5.638196 4.782567 4.090376 5.076145 18 H 3.916164 4.946752 4.065114 3.754059 4.921610 19 H 5.340054 6.314681 5.658161 4.812143 5.857161 20 H 5.251698 6.333559 5.231943 4.777445 5.603187 21 H 3.951325 4.833984 4.488380 3.078209 4.064973 22 Cl 3.568823 3.103131 4.087428 3.060212 2.285673 6 7 8 9 10 6 C 0.000000 7 H 1.092549 0.000000 8 H 1.100105 1.791462 0.000000 9 H 1.093241 1.783475 1.772965 0.000000 10 H 2.199795 2.493959 2.588743 3.096771 0.000000 11 H 2.662930 3.676465 2.979721 2.444938 3.081298 12 H 4.652529 5.584143 4.783258 4.784896 3.871916 13 H 2.653833 3.648926 2.369656 3.028694 2.564436 14 O 3.423010 4.319739 2.646751 3.844540 3.587500 15 C 4.162942 5.143444 3.412629 4.252842 4.736014 16 H 4.462189 5.345765 3.582004 4.480775 5.391150 17 C 5.213266 6.202690 4.484490 5.317755 5.523983 18 H 5.364947 6.386833 4.793413 5.504647 5.322122 19 H 5.874272 6.885077 5.176750 5.801472 6.422379 20 H 5.709528 6.609575 4.854534 5.963670 5.883210 21 H 4.029598 5.084798 3.514112 3.860015 4.802355 22 Cl 2.951988 3.055448 3.977840 3.051803 2.684592 11 12 13 14 15 11 H 0.000000 12 H 2.460227 0.000000 13 H 1.823223 2.586151 0.000000 14 O 3.153867 3.706987 1.514146 0.000000 15 C 3.401522 4.035127 2.323364 1.369424 0.000000 16 H 4.160618 5.117740 3.197675 2.093113 1.119947 17 C 4.139209 4.183966 3.057400 2.100873 1.122059 18 H 3.886843 3.351452 2.879025 2.348790 1.806234 19 H 4.639290 4.799842 3.893607 3.064343 1.806234 20 H 4.995969 4.921556 3.635696 2.363715 1.806234 21 H 2.753134 3.662626 2.332204 2.097979 1.120728 22 Cl 3.200865 4.484230 4.116269 5.496346 6.236808 16 17 18 19 20 16 H 0.000000 17 C 1.769967 0.000000 18 H 2.749689 1.090000 0.000000 19 H 2.018204 1.090000 1.779963 0.000000 20 H 2.092030 1.090000 1.779963 1.779963 0.000000 21 H 1.767265 1.768034 2.107319 1.998526 2.747138 22 Cl 6.867039 7.080436 6.809964 7.731609 7.742448 21 22 21 H 0.000000 22 Cl 5.819485 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374577 2.072480 0.230992 2 1 0 1.360092 2.471761 -0.043192 3 1 0 0.220942 2.264244 1.299268 4 6 0 0.248205 0.591388 -0.112253 5 6 0 1.144623 -0.365149 0.516990 6 6 0 0.947716 -1.791559 0.066332 7 1 0 1.677189 -2.474632 0.507858 8 1 0 -0.064262 -2.069323 0.396454 9 1 0 0.981323 -1.879978 -1.022808 10 1 0 1.342711 -0.250660 1.585776 11 1 0 0.210109 0.433598 -1.196921 12 1 0 -0.383003 2.650644 -0.310556 13 1 0 -0.824387 0.172162 0.281461 14 8 0 -2.133039 -0.450465 0.720100 15 6 0 -2.968405 -0.446932 -0.365015 16 1 0 -3.454312 -1.434766 -0.570834 17 6 0 -3.825807 0.273180 -0.292097 18 1 0 -3.440652 1.285584 -0.170462 19 1 0 -4.424210 0.218917 -1.201530 20 1 0 -4.445463 0.014578 0.566537 21 1 0 -2.470320 -0.180051 -1.332857 22 17 0 3.250183 0.022423 -0.283452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0116626 0.5892801 0.5222288 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 450.9093177770 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 1.85D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 8854572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 267. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1710 1708. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 267. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1710 1708. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01174 SCF Done: E(RB3LYP) = -772.366129157 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364600. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.58D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 3.32D+01 1.15D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 8.26D-01 1.37D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.72D-03 4.09D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.31D-06 9.94D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 9.00D-10 2.63D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 5.21D-13 7.06D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.68D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 137.09 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46689 -19.01487 -10.23761 -10.17172 -10.16225 Alpha occ. eigenvalues -- -10.15246 -10.14456 -10.11515 -9.38101 -7.14180 Alpha occ. eigenvalues -- -7.13717 -7.13710 -0.91235 -0.79904 -0.76880 Alpha occ. eigenvalues -- -0.72365 -0.71070 -0.62551 -0.55287 -0.52856 Alpha occ. eigenvalues -- -0.48417 -0.45365 -0.43401 -0.42562 -0.41644 Alpha occ. eigenvalues -- -0.39661 -0.37001 -0.36681 -0.33548 -0.33392 Alpha occ. eigenvalues -- -0.32594 -0.28967 -0.27505 -0.25865 -0.25404 Alpha occ. eigenvalues -- -0.25035 -0.16942 -0.16101 Alpha virt. eigenvalues -- -0.02528 0.10500 0.12685 0.13076 0.13666 Alpha virt. eigenvalues -- 0.15631 0.16465 0.17877 0.18436 0.19289 Alpha virt. eigenvalues -- 0.19894 0.20566 0.21640 0.24833 0.25365 Alpha virt. eigenvalues -- 0.26930 0.28141 0.30003 0.34215 0.35691 Alpha virt. eigenvalues -- 0.41038 0.44751 0.47530 0.49194 0.50228 Alpha virt. eigenvalues -- 0.52349 0.53443 0.56829 0.60346 0.61138 Alpha virt. eigenvalues -- 0.63351 0.65474 0.66930 0.67912 0.68369 Alpha virt. eigenvalues -- 0.68499 0.73246 0.75766 0.79267 0.80332 Alpha virt. eigenvalues -- 0.82588 0.84349 0.85237 0.86734 0.89351 Alpha virt. eigenvalues -- 0.91083 0.92247 0.92664 0.93409 0.93887 Alpha virt. eigenvalues -- 0.94286 0.95595 0.96249 0.96929 0.98910 Alpha virt. eigenvalues -- 0.99777 1.00237 1.01207 1.03002 1.05879 Alpha virt. eigenvalues -- 1.12679 1.14875 1.18128 1.22309 1.26281 Alpha virt. eigenvalues -- 1.38178 1.39112 1.42302 1.46469 1.49092 Alpha virt. eigenvalues -- 1.56458 1.58875 1.59480 1.61561 1.63501 Alpha virt. eigenvalues -- 1.70527 1.79879 1.85764 1.88127 1.90820 Alpha virt. eigenvalues -- 1.92218 1.95512 1.98560 2.02780 2.04889 Alpha virt. eigenvalues -- 2.07936 2.13827 2.18268 2.21185 2.22952 Alpha virt. eigenvalues -- 2.26152 2.28773 2.32158 2.40147 2.41465 Alpha virt. eigenvalues -- 2.41919 2.43611 2.45106 2.57612 2.61363 Alpha virt. eigenvalues -- 2.71722 2.76463 2.76761 2.78829 3.03601 Alpha virt. eigenvalues -- 3.29382 3.99421 4.19353 4.25560 4.30553 Alpha virt. eigenvalues -- 4.31759 4.39862 4.48202 4.56104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086202 0.368966 0.375187 0.352462 -0.037772 0.004679 2 H 0.368966 0.581314 -0.032955 -0.032909 -0.008822 0.000021 3 H 0.375187 -0.032955 0.583417 -0.034972 -0.003445 0.000010 4 C 0.352462 -0.032909 -0.034972 5.293472 0.428402 -0.053099 5 C -0.037772 -0.008822 -0.003445 0.428402 4.955572 0.371222 6 C 0.004679 0.000021 0.000010 -0.053099 0.371222 5.171410 7 H -0.000158 0.000003 0.000002 0.005142 -0.027418 0.362492 8 H 0.000268 -0.000034 0.000012 -0.004278 -0.031378 0.317269 9 H -0.000006 0.000021 0.000003 -0.004507 -0.032747 0.376885 10 H -0.004339 0.000209 0.003533 -0.041325 0.366648 -0.043447 11 H -0.044899 -0.001777 0.004903 0.372210 -0.041304 -0.006876 12 H 0.370857 -0.032412 -0.031149 -0.029879 0.004466 -0.000156 13 H -0.018343 0.002459 -0.002393 0.179789 -0.023266 -0.001518 14 O 0.001151 -0.000033 0.000486 -0.091078 -0.005346 -0.007526 15 C 0.000257 -0.000012 -0.000037 0.006101 -0.000603 -0.000183 16 H -0.000004 0.000000 0.000001 -0.001235 -0.000045 0.000283 17 C -0.000063 0.000001 0.000002 -0.000166 -0.000005 -0.000055 18 H 0.000133 0.000001 0.000062 -0.001599 -0.000021 0.000002 19 H -0.000008 0.000000 -0.000000 0.000137 0.000002 0.000004 20 H 0.000001 -0.000000 -0.000002 0.000098 0.000007 -0.000002 21 H -0.000305 0.000017 -0.000015 0.010635 0.000549 -0.000129 22 Cl -0.006017 0.011054 -0.000289 -0.044900 0.111083 -0.044298 7 8 9 10 11 12 1 C -0.000158 0.000268 -0.000006 -0.004339 -0.044899 0.370857 2 H 0.000003 -0.000034 0.000021 0.000209 -0.001777 -0.032412 3 H 0.000002 0.000012 0.000003 0.003533 0.004903 -0.031149 4 C 0.005142 -0.004278 -0.004507 -0.041325 0.372210 -0.029879 5 C -0.027418 -0.031378 -0.032747 0.366648 -0.041304 0.004466 6 C 0.362492 0.317269 0.376885 -0.043447 -0.006876 -0.000156 7 H 0.558931 -0.021512 -0.029103 -0.003396 0.000006 0.000002 8 H -0.021512 0.563737 -0.025647 -0.000639 0.000311 0.000000 9 H -0.029103 -0.025647 0.544854 0.004426 0.005207 -0.000003 10 H -0.003396 -0.000639 0.004426 0.558569 0.005686 -0.000048 11 H 0.000006 0.000311 0.005207 0.005686 0.601525 -0.003579 12 H 0.000002 0.000000 -0.000003 -0.000048 -0.003579 0.583099 13 H -0.000091 -0.001465 -0.000397 -0.001639 -0.023326 -0.001245 14 O 0.000078 0.026114 -0.000128 0.000020 -0.000443 0.000367 15 C 0.000009 0.001978 -0.000004 -0.000019 -0.000631 0.000133 16 H -0.000004 -0.000888 -0.000017 0.000002 0.000034 0.000006 17 C -0.000000 0.000446 0.000004 0.000000 -0.000033 -0.000127 18 H -0.000000 -0.000012 -0.000000 0.000002 0.000012 0.000699 19 H -0.000000 -0.000028 0.000000 0.000000 0.000003 -0.000002 20 H 0.000000 0.000005 0.000000 -0.000000 0.000007 -0.000002 21 H 0.000003 -0.000427 0.000196 0.000006 0.003385 -0.000098 22 Cl -0.000195 0.003347 -0.001511 -0.023166 -0.002404 0.000004 13 14 15 16 17 18 1 C -0.018343 0.001151 0.000257 -0.000004 -0.000063 0.000133 2 H 0.002459 -0.000033 -0.000012 0.000000 0.000001 0.000001 3 H -0.002393 0.000486 -0.000037 0.000001 0.000002 0.000062 4 C 0.179789 -0.091078 0.006101 -0.001235 -0.000166 -0.001599 5 C -0.023266 -0.005346 -0.000603 -0.000045 -0.000005 -0.000021 6 C -0.001518 -0.007526 -0.000183 0.000283 -0.000055 0.000002 7 H -0.000091 0.000078 0.000009 -0.000004 -0.000000 -0.000000 8 H -0.001465 0.026114 0.001978 -0.000888 0.000446 -0.000012 9 H -0.000397 -0.000128 -0.000004 -0.000017 0.000004 -0.000000 10 H -0.001639 0.000020 -0.000019 0.000002 0.000000 0.000002 11 H -0.023326 -0.000443 -0.000631 0.000034 -0.000033 0.000012 12 H -0.001245 0.000367 0.000133 0.000006 -0.000127 0.000699 13 H 0.496970 0.139260 -0.020548 0.005543 -0.000568 0.005819 14 O 0.139260 8.528560 0.326735 -0.047791 -0.114875 0.005586 15 C -0.020548 0.326735 4.683667 0.364233 0.349019 -0.049565 16 H 0.005543 -0.047791 0.364233 0.886192 -0.124649 0.027838 17 C -0.000568 -0.114875 0.349019 -0.124649 5.375036 0.342448 18 H 0.005819 0.005586 -0.049565 0.027838 0.342448 0.702104 19 H -0.000317 0.012767 -0.012425 -0.001444 0.266613 -0.027891 20 H -0.000821 0.002993 -0.050224 -0.041081 0.348086 -0.053858 21 H -0.018704 -0.056933 0.347468 -0.081816 -0.109725 -0.039317 22 Cl 0.001401 -0.000060 -0.000004 -0.000000 0.000000 -0.000000 19 20 21 22 1 C -0.000008 0.000001 -0.000305 -0.006017 2 H 0.000000 -0.000000 0.000017 0.011054 3 H -0.000000 -0.000002 -0.000015 -0.000289 4 C 0.000137 0.000098 0.010635 -0.044900 5 C 0.000002 0.000007 0.000549 0.111083 6 C 0.000004 -0.000002 -0.000129 -0.044298 7 H -0.000000 0.000000 0.000003 -0.000195 8 H -0.000028 0.000005 -0.000427 0.003347 9 H 0.000000 0.000000 0.000196 -0.001511 10 H 0.000000 -0.000000 0.000006 -0.023166 11 H 0.000003 0.000007 0.003385 -0.002404 12 H -0.000002 -0.000002 -0.000098 0.000004 13 H -0.000317 -0.000821 -0.018704 0.001401 14 O 0.012767 0.002993 -0.056933 -0.000060 15 C -0.012425 -0.050224 0.347468 -0.000004 16 H -0.001444 -0.041081 -0.081816 -0.000000 17 C 0.266613 0.348086 -0.109725 0.000000 18 H -0.027891 -0.053858 -0.039317 -0.000000 19 H 0.712522 -0.033828 -0.005997 0.000000 20 H -0.033828 0.714252 0.028861 0.000000 21 H -0.005997 0.028861 0.910151 0.000020 22 Cl 0.000000 0.000000 0.000020 17.566164 Mulliken charges: 1 1 C -0.448246 2 H 0.144887 3 H 0.137640 4 C -0.308498 5 C -0.025778 6 C -0.446989 7 H 0.155211 8 H 0.172822 9 H 0.162476 10 H 0.178918 11 H 0.131983 12 H 0.139068 13 H 0.283401 14 O -0.719903 15 C 0.054655 16 H 0.014843 17 C -0.331391 18 H 0.087557 19 H 0.089892 20 H 0.085507 21 H 0.012176 22 Cl -0.570229 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026652 4 C 0.106885 5 C 0.153139 6 C 0.043520 14 O -0.719903 15 C 0.081674 17 C -0.068434 22 Cl -0.570229 APT charges: 1 1 C 0.236981 2 H -0.044830 3 H -0.050477 4 C -0.801067 5 C 1.383981 6 C -0.076023 7 H -0.018651 8 H 0.059132 9 H 0.001181 10 H -0.061326 11 H 0.042497 12 H -0.047921 13 H 0.841200 14 O -1.612134 15 C 1.008420 16 H -0.339486 17 C 0.365291 18 H -0.114998 19 H -0.131791 20 H -0.120534 21 H -0.251626 22 Cl -1.267820 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093753 4 C 0.082630 5 C 1.322655 6 C -0.034361 14 O -1.612134 15 C 0.417308 17 C -0.002031 22 Cl -1.267820 Electronic spatial extent (au): = 2162.3733 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2108 Y= 0.4894 Z= -0.5084 Tot= 1.4015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -110.0300 YY= -63.4960 ZZ= -63.4209 XY= -3.9776 XZ= 8.0704 YZ= 0.3547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0477 YY= 15.4863 ZZ= 15.5614 XY= -3.9776 XZ= 8.0704 YZ= 0.3547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.3650 YYY= -3.2490 ZZZ= 3.7303 XYY= 5.6501 XXY= -0.1058 XXZ= 1.4327 XZZ= 6.8384 YZZ= 0.3221 YYZ= 0.8595 XYZ= -1.7692 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2817.0860 YYYY= -508.9878 ZZZZ= -157.2463 XXXY= 10.2207 XXXZ= 32.0077 YYYX= -9.0593 YYYZ= -4.8575 ZZZX= 0.9044 ZZZY= 0.4065 XXYY= -484.3818 XXZZ= -427.0566 YYZZ= -110.2297 XXYZ= -1.5772 YYXZ= -1.4511 ZZXY= -4.2304 N-N= 4.509093177770D+02 E-N=-2.735084294164D+03 KE= 7.694920462742D+02 Exact polarizability: 213.622 2.536 103.084 -2.161 -0.697 94.549 Approx polarizability: 230.078 5.065 106.707 -10.710 -2.557 110.900 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110986 0.000452719 0.000379834 2 1 -0.000223413 -0.000052864 -0.000207463 3 1 0.000964002 0.001315325 -0.000070642 4 6 0.006872559 0.002798722 0.002432041 5 6 -0.017309584 -0.004653114 -0.000968430 6 6 0.005789217 0.001999393 0.000477796 7 1 -0.000231834 0.000275663 -0.000377219 8 1 0.000319281 0.000043920 -0.000405590 9 1 0.000311607 -0.000458812 0.000518930 10 1 -0.002027616 -0.001935433 0.006050034 11 1 -0.000115858 0.000633023 -0.000376937 12 1 0.000187500 -0.000283264 -0.000024363 13 1 0.000975153 0.000961140 -0.002122983 14 8 0.010367141 0.018372017 0.012213930 15 6 -0.114370539 0.554138027 0.297524337 16 1 -0.006398603 0.024855153 0.008794854 17 6 0.098632665 -0.563850860 -0.304223846 18 1 0.008258824 -0.020779378 -0.004102177 19 1 -0.001923005 -0.019099801 -0.011821405 20 1 0.010651740 -0.016254016 -0.013649245 21 1 -0.006444723 0.021449234 0.015384661 22 17 0.005826471 0.000073207 -0.005426115 ------------------------------------------------------------------- Cartesian Forces: Max 0.563850860 RMS 0.112349313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.713455768 RMS 0.071075829 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02815 -0.00005 0.00139 0.00299 0.00480 Eigenvalues --- 0.00784 0.01435 0.01590 0.02175 0.02472 Eigenvalues --- 0.03088 0.03929 0.04124 0.04523 0.04698 Eigenvalues --- 0.04729 0.05110 0.05189 0.05255 0.05287 Eigenvalues --- 0.05977 0.06347 0.07376 0.08012 0.08196 Eigenvalues --- 0.09404 0.11013 0.12049 0.12584 0.13111 Eigenvalues --- 0.14289 0.14789 0.15294 0.15690 0.16638 Eigenvalues --- 0.16739 0.18759 0.19880 0.20065 0.20433 Eigenvalues --- 0.20611 0.23649 0.27347 0.29717 0.29827 Eigenvalues --- 0.30022 0.33161 0.33459 0.33520 0.33600 Eigenvalues --- 0.33907 0.34245 0.34502 0.34511 0.34920 Eigenvalues --- 0.35079 0.35796 0.36898 0.48029 2.10418 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 D13 1 -0.63570 0.60596 0.26532 0.14349 0.13283 R5 A17 D16 D11 D23 1 -0.12905 -0.09712 0.08844 -0.08665 -0.07713 RFO step: Lambda0=5.020969361D-07 Lambda=-2.24609370D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.04987601 RMS(Int)= 0.00833529 Iteration 2 RMS(Cart)= 0.01412908 RMS(Int)= 0.00014066 Iteration 3 RMS(Cart)= 0.00002694 RMS(Int)= 0.00013952 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07512 -0.00021 0.00000 -0.00043 -0.00043 2.07469 R2 2.07146 0.00094 0.00000 0.00161 0.00161 2.07307 R3 2.88295 -0.00064 0.00000 -0.00105 -0.00105 2.88190 R4 2.07136 0.00018 0.00000 0.00026 0.00026 2.07162 R5 2.74789 -0.00658 0.00000 -0.01145 -0.01145 2.73645 R6 2.07255 -0.00001 0.00000 0.00047 0.00047 2.07302 R7 2.29989 0.00200 0.00000 0.00480 0.00480 2.30469 R8 2.85124 -0.00236 0.00000 -0.00445 -0.00445 2.84679 R9 2.06547 -0.00263 0.00000 -0.00390 -0.00390 2.06157 R10 4.31930 -0.00615 0.00000 -0.02284 -0.02284 4.29646 R11 2.06462 0.00008 0.00000 -0.00012 -0.00012 2.06450 R12 2.07890 0.00041 0.00000 0.00076 0.00076 2.07966 R13 2.06593 -0.00010 0.00000 0.00021 0.00021 2.06613 R14 2.86132 -0.00020 0.00000 -0.00486 -0.00486 2.85646 R15 2.58784 0.02226 0.00000 0.01912 0.01912 2.60696 R16 2.11639 0.01118 0.00000 0.00813 0.00813 2.12453 R17 2.12038 0.71346 0.00000 0.28404 0.28404 2.40443 R18 2.11787 0.01061 0.00000 0.00712 0.00712 2.12499 R19 2.05980 0.01445 0.00000 0.01290 0.01290 2.07270 R20 2.05980 0.01229 0.00000 0.01482 0.01482 2.07462 R21 2.05980 0.01480 0.00000 0.01260 0.01260 2.07240 A1 1.88127 0.00041 0.00000 0.00088 0.00088 1.88215 A2 1.95106 -0.00001 0.00000 -0.00022 -0.00022 1.95084 A3 1.88087 -0.00017 0.00000 -0.00031 -0.00031 1.88056 A4 1.95788 -0.00150 0.00000 -0.00433 -0.00433 1.95355 A5 1.86747 0.00057 0.00000 0.00147 0.00147 1.86895 A6 1.92162 0.00076 0.00000 0.00268 0.00268 1.92430 A7 2.08311 -0.00363 0.00000 -0.00971 -0.00971 2.07341 A8 1.94450 0.00186 0.00000 0.00486 0.00486 1.94936 A9 1.91201 0.00029 0.00000 0.00090 0.00090 1.91291 A10 1.93343 0.00093 0.00000 0.00290 0.00291 1.93635 A11 1.74845 0.00172 0.00000 0.00408 0.00408 1.75253 A12 1.81292 -0.00094 0.00000 -0.00248 -0.00248 1.81044 A13 1.99565 0.00844 0.00000 0.01920 0.01914 2.01479 A14 2.05552 -0.00534 0.00000 -0.01399 -0.01397 2.04155 A15 1.88053 0.00148 0.00000 0.00725 0.00708 1.88761 A16 1.99846 -0.00197 0.00000 -0.00323 -0.00317 1.99529 A17 1.74764 -0.00010 0.00000 0.00326 0.00308 1.75072 A18 1.72919 -0.00322 0.00000 -0.01370 -0.01369 1.71550 A19 1.96408 0.00093 0.00000 0.00178 0.00178 1.96586 A20 1.84328 -0.00012 0.00000 0.00083 0.00083 1.84411 A21 1.94982 -0.00119 0.00000 -0.00254 -0.00254 1.94728 A22 1.91247 -0.00030 0.00000 -0.00091 -0.00092 1.91155 A23 1.90871 0.00013 0.00000 0.00023 0.00024 1.90894 A24 1.88264 0.00055 0.00000 0.00059 0.00059 1.88323 A25 1.87194 0.00311 0.00000 0.00522 0.00522 1.87716 A26 1.99107 -0.01636 0.00000 -0.02059 -0.02069 1.97038 A27 2.00016 0.00102 0.00000 -0.00592 -0.00581 1.99435 A28 1.99742 -0.01593 0.00000 -0.01912 -0.01924 1.97818 A29 1.81985 0.02267 0.00000 0.03340 0.03325 1.85310 A30 1.81745 -0.00980 0.00000 -0.01433 -0.01531 1.80214 A31 1.81615 0.02334 0.00000 0.03379 0.03364 1.84978 A32 1.91063 0.01698 0.00000 0.02231 0.02205 1.93269 A33 1.91063 0.02077 0.00000 0.02251 0.02222 1.93285 A34 1.91063 0.01838 0.00000 0.02384 0.02356 1.93420 A35 1.91063 -0.01785 0.00000 -0.02141 -0.02167 1.88896 A36 1.91063 -0.01992 0.00000 -0.02535 -0.02558 1.88505 A37 1.91063 -0.01837 0.00000 -0.02189 -0.02218 1.88846 A38 3.07436 0.00120 0.00000 0.00265 0.00265 3.07701 A39 3.18079 0.00149 0.00000 0.00593 0.00593 3.18672 D1 1.07087 -0.00013 0.00000 0.00001 0.00001 1.07088 D2 -1.21769 0.00009 0.00000 0.00010 0.00010 -1.21759 D3 3.06946 0.00001 0.00000 -0.00019 -0.00019 3.06927 D4 -1.04473 0.00042 0.00000 0.00212 0.00212 -1.04261 D5 2.94990 0.00064 0.00000 0.00221 0.00221 2.95211 D6 0.95386 0.00055 0.00000 0.00192 0.00192 0.95578 D7 -3.12230 0.00016 0.00000 0.00127 0.00127 -3.12103 D8 0.87232 0.00039 0.00000 0.00136 0.00136 0.87369 D9 -1.12372 0.00030 0.00000 0.00107 0.00108 -1.12264 D10 -3.11180 -0.00169 0.00000 -0.00656 -0.00662 -3.11842 D11 0.74839 -0.00254 0.00000 -0.00829 -0.00827 0.74012 D12 -1.18608 0.00338 0.00000 0.01151 0.01155 -1.17453 D13 -0.81838 -0.00148 0.00000 -0.00573 -0.00579 -0.82417 D14 3.04181 -0.00233 0.00000 -0.00746 -0.00744 3.03438 D15 1.10735 0.00359 0.00000 0.01234 0.01238 1.11972 D16 1.08731 -0.00143 0.00000 -0.00567 -0.00572 1.08159 D17 -1.33569 -0.00228 0.00000 -0.00739 -0.00737 -1.34305 D18 3.01303 0.00364 0.00000 0.01241 0.01245 3.02548 D19 1.70405 0.00128 0.00000 0.00378 0.00378 1.70783 D20 -2.36697 -0.00145 0.00000 -0.00327 -0.00326 -2.37022 D21 -0.38192 -0.00006 0.00000 0.00054 0.00053 -0.38139 D22 3.07702 0.00195 0.00000 0.00708 0.00709 3.08411 D23 -1.12031 0.00202 0.00000 0.00748 0.00750 -1.11281 D24 0.92196 0.00199 0.00000 0.00736 0.00738 0.92933 D25 -0.75926 0.00117 0.00000 0.00381 0.00383 -0.75544 D26 1.32660 0.00124 0.00000 0.00421 0.00423 1.33083 D27 -2.91432 0.00120 0.00000 0.00409 0.00411 -2.91021 D28 1.07201 -0.00316 0.00000 -0.01111 -0.01114 1.06087 D29 -3.12531 -0.00309 0.00000 -0.01071 -0.01074 -3.13605 D30 -1.08305 -0.00313 0.00000 -0.01083 -0.01086 -1.09391 D31 2.27340 -0.01906 0.00000 -0.02426 -0.02396 2.24944 D32 -1.91361 -0.00057 0.00000 -0.00004 -0.00004 -1.91365 D33 0.18259 0.01922 0.00000 0.02589 0.02558 0.20817 D34 1.03133 -0.00048 0.00000 0.00037 0.00037 1.03170 D35 3.12572 0.00077 0.00000 0.00159 0.00159 3.12731 D36 -1.06307 0.00225 0.00000 0.00315 0.00317 -1.05989 D37 -3.06298 -0.00380 0.00000 -0.00478 -0.00499 -3.06797 D38 -0.96858 -0.00255 0.00000 -0.00356 -0.00377 -0.97235 D39 1.12581 -0.00107 0.00000 -0.00199 -0.00218 1.12363 D40 -1.16287 0.00175 0.00000 0.00332 0.00351 -1.15936 D41 0.93152 0.00301 0.00000 0.00454 0.00473 0.93626 D42 3.02592 0.00449 0.00000 0.00610 0.00632 3.03223 Item Value Threshold Converged? Maximum Force 0.713456 0.000450 NO RMS Force 0.071076 0.000300 NO Maximum Displacement 0.237038 0.001800 NO RMS Displacement 0.063469 0.001200 NO Predicted change in Energy=-1.222845D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000888 0.020713 0.002724 2 1 0 -0.000543 0.014835 1.100589 3 1 0 1.043206 0.035387 -0.333598 4 6 0 -0.795967 1.195822 -0.556468 5 6 0 -0.364402 2.542131 -0.243267 6 6 0 -1.221732 3.644422 -0.808381 7 1 0 -0.888806 4.637399 -0.497441 8 1 0 -1.138591 3.554365 -1.902043 9 1 0 -2.273390 3.513737 -0.539398 10 1 0 0.707552 2.740420 -0.284994 11 1 0 -1.872192 1.077921 -0.379725 12 1 0 -0.435159 -0.927012 -0.336396 13 1 0 -0.702313 1.211581 -1.772355 14 8 0 -0.667705 1.314905 -3.279994 15 6 0 -1.815051 0.721337 -3.764160 16 1 0 -2.375314 1.376468 -4.485857 17 6 0 -1.618839 -0.382294 -4.366172 18 1 0 -1.139300 -1.108753 -3.698840 19 1 0 -2.568404 -0.809843 -4.713715 20 1 0 -0.967715 -0.240814 -5.237205 21 1 0 -2.577027 0.507170 -2.965402 22 17 0 -0.674961 2.885692 1.982651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097880 0.000000 3 H 1.097023 1.773901 0.000000 4 C 1.525034 2.184780 2.186056 0.000000 5 C 2.559337 2.885405 2.876332 1.448065 0.000000 6 C 3.908916 4.278944 4.287248 2.498075 1.506457 7 H 4.727828 4.970996 4.993800 3.443336 2.174799 8 H 4.172434 4.779040 4.427581 2.736912 2.091775 9 H 4.202307 4.483046 4.810518 2.748782 2.162394 10 H 2.825150 3.138479 2.726212 2.172568 1.090937 11 H 2.183057 2.612384 3.096539 1.096995 2.106172 12 H 1.096255 1.772256 1.764024 2.164494 3.471114 13 H 2.249682 3.190373 2.549567 1.219590 2.054910 14 O 3.591075 4.617877 3.639456 2.729144 3.289344 15 C 4.239278 5.239977 4.517623 3.398963 4.220943 16 H 5.255791 6.221090 5.543107 4.238757 4.837572 17 C 4.676263 5.715074 4.850010 4.204927 5.208092 18 H 4.034012 5.059025 4.171001 3.911961 5.086296 19 H 5.433853 6.409378 5.739649 4.944383 6.006518 20 H 5.334793 6.416262 5.307114 4.899257 5.748755 21 H 3.960165 4.838692 4.500562 3.073983 4.055464 22 Cl 3.547195 3.078099 4.054793 3.052447 2.273586 6 7 8 9 10 6 C 0.000000 7 H 1.092487 0.000000 8 H 1.100509 1.791162 0.000000 9 H 1.093350 1.783662 1.773759 0.000000 10 H 2.193921 2.488377 2.585652 3.090106 0.000000 11 H 2.682120 3.694697 2.998065 2.473793 3.070497 12 H 4.662561 5.585195 4.798834 4.810463 3.841677 13 H 2.667912 3.660111 2.386586 3.047686 2.556815 14 O 3.441288 4.339407 2.671266 3.863153 3.590745 15 C 4.199176 5.183138 3.457040 4.290298 4.748137 16 H 4.471934 5.361981 3.598446 4.489192 5.386248 17 C 5.387951 6.379447 4.669031 5.500154 5.640873 18 H 5.563652 6.582550 4.997314 5.712762 5.466382 19 H 6.075001 7.090167 5.384810 6.017084 6.553611 20 H 5.896954 6.802099 5.055283 6.153928 6.018194 21 H 4.041276 5.098991 3.533443 3.875194 4.791705 22 Cl 2.943551 3.043857 3.968996 3.051254 2.659824 11 12 13 14 15 11 H 0.000000 12 H 2.467124 0.000000 13 H 1.823704 2.589773 0.000000 14 O 3.149366 3.707430 1.511572 0.000000 15 C 3.403647 4.046075 2.333627 1.379544 0.000000 16 H 4.147599 5.127207 3.192055 2.091369 1.124250 17 C 4.253019 4.235199 3.179363 2.228211 1.272368 18 H 4.041683 3.440185 3.047336 2.504387 1.951957 19 H 4.778266 4.870871 4.027413 3.191045 1.952872 20 H 5.113927 4.977190 3.766309 2.518123 1.952838 21 H 2.740122 3.681867 2.331117 2.096882 1.124495 22 Cl 3.206590 4.469026 4.111382 5.492073 6.245805 16 17 18 19 20 16 H 0.000000 17 C 1.918287 0.000000 18 H 2.885039 1.096828 0.000000 19 H 2.206617 1.097842 1.778105 0.000000 20 H 2.271885 1.096667 1.774634 1.777651 0.000000 21 H 1.762995 1.916097 2.283900 2.188881 2.882786 22 Cl 6.856425 7.202652 6.960643 7.879304 7.873187 21 22 21 H 0.000000 22 Cl 5.810202 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374106 2.053891 0.240399 2 1 0 1.354652 2.462660 -0.036689 3 1 0 0.228633 2.227802 1.313736 4 6 0 0.255184 0.576460 -0.118467 5 6 0 1.165161 -0.366485 0.497723 6 6 0 1.001317 -1.800434 0.066029 7 1 0 1.746140 -2.462182 0.514199 8 1 0 -0.003973 -2.098298 0.400376 9 1 0 1.036490 -1.899114 -1.022291 10 1 0 1.364877 -0.237823 1.562478 11 1 0 0.209645 0.425310 -1.204044 12 1 0 -0.391372 2.635271 -0.286684 13 1 0 -0.813409 0.143557 0.279153 14 8 0 -2.114750 -0.491290 0.713126 15 6 0 -2.962817 -0.487324 -0.374949 16 1 0 -3.412910 -1.496453 -0.582347 17 6 0 -3.939170 0.322289 -0.274043 18 1 0 -3.579390 1.350290 -0.144407 19 1 0 -4.566584 0.288978 -1.174320 20 1 0 -4.566175 0.071097 0.589927 21 1 0 -2.447046 -0.231603 -1.340907 22 17 0 3.258573 0.056497 -0.281961 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0012652 0.5787562 0.5132031 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 446.2128338260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.22D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.003507 -0.000937 -0.002952 Ang= -0.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 8937228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1720. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1724 1679. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1720. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1159 505. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -772.506080247 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364600. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.57D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 3.40D+01 1.14D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 7.95D-01 1.27D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.56D-03 4.32D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.25D-06 1.28D-04. 27 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 8.84D-10 2.57D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 5.30D-13 7.73D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.88D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 361 with 69 vectors. Isotropic polarizability for W= 0.000000 136.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006941 -0.000090263 -0.000124149 2 1 -0.000147303 0.000038639 -0.000109063 3 1 0.000500735 0.001034850 0.000215816 4 6 0.004314004 0.000880964 0.001350911 5 6 -0.013370204 -0.001861146 0.000287205 6 6 0.004163530 0.001207043 -0.000678797 7 1 -0.000135652 0.000095843 -0.000235902 8 1 0.000001931 0.000090186 -0.000216625 9 1 0.000076363 -0.000228424 0.000273004 10 1 -0.000606023 -0.001184111 0.005467654 11 1 -0.000176113 0.000262566 -0.000310427 12 1 0.000295881 -0.000177444 -0.000122907 13 1 0.000817325 0.000511745 -0.002910728 14 8 0.002523500 0.006723064 0.005827694 15 6 -0.048405007 0.216620921 0.117768053 16 1 -0.001831299 0.010110998 0.005332978 17 6 0.040899013 -0.220421566 -0.120671982 18 1 0.003180997 -0.008230797 -0.002567695 19 1 0.000093355 -0.008260828 -0.005196093 20 1 0.004183347 -0.007310125 -0.004776763 21 1 -0.001524576 0.010077576 0.005767065 22 17 0.005153139 0.000110310 -0.004369249 ------------------------------------------------------------------- Cartesian Forces: Max 0.220421566 RMS 0.044192895 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.282277805 RMS 0.028165929 Search for a saddle point. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.02818 -0.00006 0.00131 0.00221 0.00370 Eigenvalues --- 0.00718 0.00805 0.01568 0.02097 0.02424 Eigenvalues --- 0.03193 0.03777 0.03926 0.04382 0.04591 Eigenvalues --- 0.04711 0.04949 0.05080 0.05091 0.05176 Eigenvalues --- 0.05583 0.06271 0.06927 0.07297 0.08194 Eigenvalues --- 0.09334 0.11157 0.11912 0.12625 0.13054 Eigenvalues --- 0.13515 0.14272 0.14600 0.15266 0.15542 Eigenvalues --- 0.15676 0.16631 0.16986 0.18143 0.19820 Eigenvalues --- 0.20062 0.23460 0.26488 0.28251 0.29795 Eigenvalues --- 0.30485 0.32882 0.33145 0.33336 0.33430 Eigenvalues --- 0.33458 0.33479 0.33904 0.34448 0.34505 Eigenvalues --- 0.35090 0.35285 0.37764 0.43196 1.01668 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 D13 1 -0.64690 0.59271 0.27134 0.14657 0.13112 R5 A17 D16 D11 D23 1 -0.12622 -0.09236 0.08680 -0.08646 -0.07587 RFO step: Lambda0=3.686597436D-06 Lambda=-7.56579763D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04688220 RMS(Int)= 0.00564475 Iteration 2 RMS(Cart)= 0.00947309 RMS(Int)= 0.00010662 Iteration 3 RMS(Cart)= 0.00001300 RMS(Int)= 0.00010629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07469 -0.00012 0.00000 -0.00020 -0.00020 2.07449 R2 2.07307 0.00042 0.00000 0.00119 0.00119 2.07426 R3 2.88190 -0.00032 0.00000 -0.00095 -0.00095 2.88094 R4 2.07162 0.00009 0.00000 0.00018 0.00018 2.07181 R5 2.73645 -0.00296 0.00000 -0.00905 -0.00905 2.72740 R6 2.07302 0.00009 0.00000 0.00099 0.00099 2.07401 R7 2.30469 0.00144 0.00000 0.01526 0.01526 2.31995 R8 2.84679 -0.00120 0.00000 -0.00384 -0.00384 2.84295 R9 2.06157 -0.00102 0.00000 -0.00210 -0.00210 2.05947 R10 4.29646 -0.00496 0.00000 -0.03631 -0.03631 4.26015 R11 2.06450 -0.00002 0.00000 -0.00032 -0.00032 2.06418 R12 2.07966 0.00020 0.00000 0.00009 0.00009 2.07975 R13 2.06613 0.00001 0.00000 0.00080 0.00080 2.06693 R14 2.85646 -0.00151 0.00000 -0.03481 -0.03481 2.82165 R15 2.60696 0.00756 0.00000 0.00586 0.00586 2.61282 R16 2.12453 0.00339 0.00000 -0.00198 -0.00198 2.12255 R17 2.40443 0.28228 0.00000 0.25683 0.25683 2.66125 R18 2.12499 0.00321 0.00000 -0.00203 -0.00203 2.12296 R19 2.07270 0.00526 0.00000 0.00435 0.00435 2.07705 R20 2.07462 0.00479 0.00000 0.00699 0.00699 2.08161 R21 2.07240 0.00534 0.00000 0.00444 0.00444 2.07684 A1 1.88215 0.00024 0.00000 -0.00010 -0.00011 1.88204 A2 1.95084 -0.00011 0.00000 -0.00055 -0.00056 1.95028 A3 1.88056 -0.00005 0.00000 0.00014 0.00014 1.88070 A4 1.95355 -0.00104 0.00000 -0.00605 -0.00606 1.94749 A5 1.86895 0.00037 0.00000 0.00199 0.00200 1.87095 A6 1.92430 0.00064 0.00000 0.00479 0.00479 1.92909 A7 2.07341 -0.00241 0.00000 -0.01211 -0.01210 2.06131 A8 1.94936 0.00114 0.00000 0.00617 0.00618 1.95554 A9 1.91291 0.00027 0.00000 0.00083 0.00082 1.91373 A10 1.93635 0.00086 0.00000 0.00700 0.00702 1.94337 A11 1.75253 0.00091 0.00000 0.00242 0.00240 1.75493 A12 1.81044 -0.00064 0.00000 -0.00422 -0.00423 1.80620 A13 2.01479 0.00495 0.00000 0.02108 0.02084 2.03563 A14 2.04155 -0.00349 0.00000 -0.01814 -0.01807 2.02348 A15 1.88761 0.00162 0.00000 0.01919 0.01872 1.90633 A16 1.99529 -0.00087 0.00000 -0.00086 -0.00073 1.99456 A17 1.75072 0.00058 0.00000 0.01166 0.01111 1.76184 A18 1.71550 -0.00330 0.00000 -0.03514 -0.03502 1.68048 A19 1.96586 0.00044 0.00000 0.00092 0.00092 1.96677 A20 1.84411 0.00015 0.00000 0.00281 0.00281 1.84692 A21 1.94728 -0.00062 0.00000 -0.00202 -0.00202 1.94527 A22 1.91155 -0.00022 0.00000 -0.00096 -0.00096 1.91059 A23 1.90894 0.00007 0.00000 -0.00023 -0.00023 1.90872 A24 1.88323 0.00018 0.00000 -0.00050 -0.00050 1.88272 A25 1.87716 0.00187 0.00000 0.01075 0.01075 1.88791 A26 1.97038 -0.00719 0.00000 -0.01330 -0.01327 1.95711 A27 1.99435 -0.00069 0.00000 -0.00978 -0.00971 1.98464 A28 1.97818 -0.00688 0.00000 -0.01144 -0.01142 1.96676 A29 1.85310 0.01047 0.00000 0.02302 0.02292 1.87602 A30 1.80214 -0.00505 0.00000 -0.00815 -0.00860 1.79353 A31 1.84978 0.01073 0.00000 0.02348 0.02338 1.87316 A32 1.93269 0.00682 0.00000 0.00794 0.00788 1.94057 A33 1.93285 0.00921 0.00000 0.01987 0.01975 1.95261 A34 1.93420 0.00750 0.00000 0.01012 0.01004 1.94424 A35 1.88896 -0.00786 0.00000 -0.01218 -0.01228 1.87668 A36 1.88505 -0.00865 0.00000 -0.01484 -0.01485 1.87020 A37 1.88846 -0.00812 0.00000 -0.01270 -0.01282 1.87563 A38 3.07701 0.00055 0.00000 0.00370 0.00371 3.08071 A39 3.18672 0.00112 0.00000 0.00710 0.00710 3.19382 D1 1.07088 0.00009 0.00000 0.00390 0.00390 1.07478 D2 -1.21759 -0.00003 0.00000 -0.00120 -0.00120 -1.21879 D3 3.06927 -0.00006 0.00000 -0.00007 -0.00007 3.06921 D4 -1.04261 0.00060 0.00000 0.00872 0.00871 -1.03390 D5 2.95211 0.00048 0.00000 0.00362 0.00361 2.95572 D6 0.95578 0.00045 0.00000 0.00474 0.00474 0.96053 D7 -3.12103 0.00038 0.00000 0.00694 0.00694 -3.11409 D8 0.87369 0.00026 0.00000 0.00184 0.00184 0.87553 D9 -1.12264 0.00023 0.00000 0.00296 0.00297 -1.11967 D10 -3.11842 -0.00160 0.00000 -0.01509 -0.01523 -3.13365 D11 0.74012 -0.00207 0.00000 -0.01772 -0.01770 0.72242 D12 -1.17453 0.00281 0.00000 0.02288 0.02302 -1.15151 D13 -0.82417 -0.00134 0.00000 -0.01030 -0.01045 -0.83462 D14 3.03438 -0.00181 0.00000 -0.01293 -0.01292 3.02145 D15 1.11972 0.00307 0.00000 0.02767 0.02779 1.14752 D16 1.08159 -0.00135 0.00000 -0.01160 -0.01175 1.06984 D17 -1.34305 -0.00182 0.00000 -0.01423 -0.01421 -1.35726 D18 3.02548 0.00306 0.00000 0.02637 0.02650 3.05198 D19 1.70783 0.00078 0.00000 0.00415 0.00416 1.71199 D20 -2.37022 -0.00110 0.00000 -0.00653 -0.00652 -2.37674 D21 -0.38139 -0.00005 0.00000 0.00078 0.00076 -0.38063 D22 3.08411 0.00171 0.00000 0.01438 0.01443 3.09854 D23 -1.11281 0.00178 0.00000 0.01552 0.01557 -1.09724 D24 0.92933 0.00176 0.00000 0.01552 0.01558 0.94491 D25 -0.75544 0.00100 0.00000 0.00949 0.00952 -0.74591 D26 1.33083 0.00107 0.00000 0.01063 0.01067 1.34149 D27 -2.91021 0.00105 0.00000 0.01064 0.01067 -2.89954 D28 1.06087 -0.00273 0.00000 -0.02478 -0.02487 1.03600 D29 -3.13605 -0.00265 0.00000 -0.02364 -0.02373 3.12341 D30 -1.09391 -0.00267 0.00000 -0.02363 -0.02372 -1.11763 D31 2.24944 -0.00800 0.00000 -0.01252 -0.01246 2.23698 D32 -1.91365 -0.00015 0.00000 0.00034 0.00034 -1.91330 D33 0.20817 0.00831 0.00000 0.01523 0.01516 0.22333 D34 1.03170 -0.00021 0.00000 -0.00047 -0.00049 1.03121 D35 3.12731 0.00045 0.00000 0.00252 0.00251 3.12983 D36 -1.05989 0.00126 0.00000 0.00632 0.00636 -1.05354 D37 -3.06797 -0.00201 0.00000 -0.00676 -0.00691 -3.07488 D38 -0.97235 -0.00135 0.00000 -0.00377 -0.00391 -0.97626 D39 1.12363 -0.00054 0.00000 0.00003 -0.00006 1.12356 D40 -1.15936 0.00097 0.00000 0.00305 0.00314 -1.15622 D41 0.93626 0.00163 0.00000 0.00603 0.00615 0.94240 D42 3.03223 0.00244 0.00000 0.00984 0.00999 3.04222 Item Value Threshold Converged? Maximum Force 0.282278 0.000450 NO RMS Force 0.028166 0.000300 NO Maximum Displacement 0.212337 0.001800 NO RMS Displacement 0.055496 0.001200 NO Predicted change in Energy=-4.090086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006882 0.037997 0.002058 2 1 0 -0.005544 0.025463 1.099761 3 1 0 1.037130 0.073983 -0.334970 4 6 0 -0.814518 1.208012 -0.548378 5 6 0 -0.381823 2.545823 -0.222669 6 6 0 -1.208714 3.675118 -0.774241 7 1 0 -0.849783 4.655738 -0.453756 8 1 0 -1.131854 3.596271 -1.869277 9 1 0 -2.262998 3.568512 -0.503200 10 1 0 0.693458 2.720237 -0.255312 11 1 0 -1.891076 1.083060 -0.375285 12 1 0 -0.426147 -0.914557 -0.342684 13 1 0 -0.722373 1.233698 -1.772313 14 8 0 -0.698467 1.341560 -3.261373 15 6 0 -1.844057 0.745419 -3.755283 16 1 0 -2.401401 1.419089 -4.460351 17 6 0 -1.605629 -0.468039 -4.429010 18 1 0 -1.120230 -1.200352 -3.768563 19 1 0 -2.538472 -0.922207 -4.799050 20 1 0 -0.943584 -0.322936 -5.294154 21 1 0 -2.605076 0.539741 -2.954891 22 17 0 -0.619502 2.883959 1.993491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097775 0.000000 3 H 1.097653 1.774253 0.000000 4 C 1.524530 2.183855 2.181780 0.000000 5 C 2.545639 2.870996 2.852372 1.443278 0.000000 6 C 3.908413 4.275451 4.266725 2.508589 1.504423 7 H 4.716119 4.956369 4.956513 3.449204 2.173506 8 H 4.174779 4.778538 4.411927 2.747591 2.092201 9 H 4.220176 4.496529 4.809457 2.769855 2.159493 10 H 2.784085 3.096228 2.669665 2.155622 1.089823 11 H 2.187403 2.617155 3.097458 1.097520 2.107323 12 H 1.096352 1.772341 1.765913 2.167589 3.462744 13 H 2.256108 3.197262 2.550832 1.227667 2.058893 14 O 3.581558 4.607791 3.630824 2.718758 3.283936 15 C 4.241847 5.241175 4.522234 3.399732 4.225984 16 H 5.249213 6.212662 5.536386 4.226853 4.827647 17 C 4.737767 5.776775 4.902971 4.300501 5.317365 18 H 4.121970 5.142541 4.250611 4.032774 5.210800 19 H 5.511948 6.489204 5.805629 5.057475 6.133647 20 H 5.390505 6.471742 5.354837 4.988271 5.853658 21 H 3.968111 4.843784 4.510718 3.073106 4.053671 22 Cl 3.527125 3.057237 4.007758 3.050891 2.254372 6 7 8 9 10 6 C 0.000000 7 H 1.092317 0.000000 8 H 1.100558 1.790456 0.000000 9 H 1.093774 1.783726 1.773816 0.000000 10 H 2.190741 2.483372 2.589225 3.085717 0.000000 11 H 2.709898 3.722160 3.020705 2.516379 3.061789 12 H 4.675871 5.587485 4.814154 4.847442 3.804323 13 H 2.682015 3.669493 2.399756 3.071730 2.552581 14 O 3.448430 4.346191 2.685047 3.874867 3.588121 15 C 4.227695 5.213372 3.491648 4.326824 4.752755 16 H 4.483255 5.379239 3.614628 4.505355 5.380845 17 C 5.539010 6.528938 4.826522 5.669027 5.733295 18 H 5.722238 6.734603 5.158975 5.891569 5.568071 19 H 6.253218 7.269574 5.565859 6.220673 6.660204 20 H 6.040227 6.944454 5.208206 6.311693 6.109889 21 H 4.066405 5.126222 3.562487 3.911682 4.787756 22 Cl 2.938272 3.030057 3.961170 3.066457 2.609173 11 12 13 14 15 11 H 0.000000 12 H 2.477409 0.000000 13 H 1.827634 2.597420 0.000000 14 O 3.133472 3.699050 1.493153 0.000000 15 C 3.397146 4.051151 2.329970 1.382645 0.000000 16 H 4.130511 5.128618 3.174753 2.084117 1.123203 17 C 4.349722 4.276520 3.276293 2.336872 1.408275 18 H 4.162032 3.507147 3.172997 2.626109 2.076085 19 H 4.899991 4.931650 4.136094 3.297682 2.086298 20 H 5.202868 5.013463 3.856865 2.638717 2.078547 21 H 2.731183 3.699505 2.329085 2.090933 1.123423 22 Cl 3.235929 4.463611 4.112812 5.477119 6.254701 16 17 18 19 20 16 H 0.000000 17 C 2.048290 0.000000 18 H 2.996906 1.099129 0.000000 19 H 2.369636 1.101541 1.775015 0.000000 20 H 2.419733 1.099014 1.768754 1.774238 0.000000 21 H 1.755320 2.046349 2.427912 2.354283 2.996150 22 Cl 6.853692 7.311420 7.080508 8.019224 7.968625 21 22 21 H 0.000000 22 Cl 5.824461 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.369084 2.035919 0.234876 2 1 0 1.343235 2.454605 -0.049449 3 1 0 0.239895 2.188120 1.314222 4 6 0 0.256014 0.562848 -0.141248 5 6 0 1.181618 -0.365854 0.461929 6 6 0 1.047296 -1.809201 0.059441 7 1 0 1.804934 -2.447259 0.519903 8 1 0 0.048263 -2.123325 0.397803 9 1 0 1.085975 -1.926763 -1.027308 10 1 0 1.387669 -0.213318 1.521169 11 1 0 0.196159 0.418504 -1.227587 12 1 0 -0.407253 2.622419 -0.270401 13 1 0 -0.811163 0.113411 0.266556 14 8 0 -2.090042 -0.526914 0.695460 15 6 0 -2.956146 -0.524396 -0.382299 16 1 0 -3.381327 -1.543881 -0.585909 17 6 0 -4.038841 0.364312 -0.236671 18 1 0 -3.689227 1.397573 -0.101661 19 1 0 -4.702094 0.350770 -1.116049 20 1 0 -4.649789 0.111507 0.641204 21 1 0 -2.443591 -0.271582 -1.349487 22 17 0 3.267323 0.088398 -0.263109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0084871 0.5706003 0.5055538 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.0985306025 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.86D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.002782 -0.000954 -0.002839 Ang= -0.47 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9082800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1733. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1336 270. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1219 505. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -772.553429416 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.48D+02 1.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 3.28D+01 1.34D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 7.31D-01 1.25D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.37D-03 3.99D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 1.10D-06 1.08D-04. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 7.65D-10 2.35D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 4.43D-13 7.08D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 3.12D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 135.34 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095595 -0.000332337 -0.000440544 2 1 -0.000075147 -0.000028313 -0.000012482 3 1 0.000211307 0.000620011 0.000430055 4 6 0.001920466 -0.000236229 0.000649688 5 6 -0.007724356 -0.000143868 0.001124530 6 6 0.002265885 0.000511262 -0.001345755 7 1 -0.000066766 0.000006330 -0.000047690 8 1 -0.000163738 0.000012409 0.000000543 9 1 -0.000023254 -0.000006758 0.000122839 10 1 0.000007482 -0.000362539 0.003740011 11 1 -0.000103726 0.000076204 -0.000153037 12 1 0.000331337 -0.000056871 -0.000251036 13 1 0.000424883 0.000184141 -0.002879086 14 8 -0.000480519 0.001036374 0.002391699 15 6 -0.016189631 0.072322508 0.040084160 16 1 0.000085164 0.002085688 0.001440973 17 6 0.013163108 -0.072856782 -0.040661873 18 1 0.000784818 -0.001572481 -0.000613803 19 1 0.000538102 -0.002076788 -0.001424089 20 1 0.001379895 -0.001585009 -0.000709874 21 1 0.000303044 0.002327787 0.001358656 22 17 0.003507242 0.000075260 -0.002803886 ------------------------------------------------------------------- Cartesian Forces: Max 0.072856782 RMS 0.014763951 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090713547 RMS 0.009047479 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.02919 -0.00060 0.00141 0.00193 0.00365 Eigenvalues --- 0.00497 0.00798 0.01581 0.02194 0.02521 Eigenvalues --- 0.03354 0.03615 0.04235 0.04348 0.04636 Eigenvalues --- 0.04710 0.04758 0.04813 0.05034 0.05095 Eigenvalues --- 0.05379 0.06156 0.06554 0.07510 0.08613 Eigenvalues --- 0.09380 0.11486 0.12015 0.12188 0.12707 Eigenvalues --- 0.13085 0.13189 0.13448 0.14269 0.14635 Eigenvalues --- 0.15302 0.15672 0.16648 0.17095 0.18913 Eigenvalues --- 0.19801 0.23632 0.26402 0.27299 0.30004 Eigenvalues --- 0.30897 0.32637 0.32786 0.33086 0.33231 Eigenvalues --- 0.33342 0.33405 0.33456 0.34407 0.34451 Eigenvalues --- 0.35096 0.35431 0.38432 0.40607 0.52339 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 D13 1 -0.66189 0.56714 0.29137 0.14683 0.12669 R5 D11 A17 D16 D23 1 -0.12438 -0.08699 -0.08556 0.08502 -0.07103 RFO step: Lambda0=7.378832254D-07 Lambda=-1.70116760D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13450704 RMS(Int)= 0.03532581 Iteration 2 RMS(Cart)= 0.11745797 RMS(Int)= 0.00669806 Iteration 3 RMS(Cart)= 0.01073832 RMS(Int)= 0.00012383 Iteration 4 RMS(Cart)= 0.00007102 RMS(Int)= 0.00011938 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07449 -0.00002 0.00000 0.00003 0.00003 2.07452 R2 2.07426 0.00009 0.00000 0.00060 0.00060 2.07487 R3 2.88094 -0.00004 0.00000 -0.00167 -0.00167 2.87927 R4 2.07181 0.00001 0.00000 0.00029 0.00029 2.07210 R5 2.72740 -0.00041 0.00000 -0.00207 -0.00207 2.72533 R6 2.07401 0.00007 0.00000 0.00101 0.00101 2.07502 R7 2.31995 0.00103 0.00000 0.02103 0.02103 2.34099 R8 2.84295 -0.00027 0.00000 -0.00112 -0.00112 2.84182 R9 2.05947 -0.00016 0.00000 -0.00091 -0.00091 2.05856 R10 4.26015 -0.00311 0.00000 -0.05526 -0.05526 4.20488 R11 2.06418 -0.00003 0.00000 -0.00005 -0.00005 2.06413 R12 2.07975 -0.00002 0.00000 -0.00160 -0.00160 2.07815 R13 2.06693 0.00005 0.00000 0.00117 0.00117 2.06811 R14 2.82165 -0.00186 0.00000 -0.03900 -0.03900 2.78265 R15 2.61282 0.00072 0.00000 -0.00898 -0.00898 2.60384 R16 2.12255 0.00031 0.00000 -0.00864 -0.00864 2.11391 R17 2.66125 0.09071 0.00000 0.17504 0.17504 2.83629 R18 2.12296 0.00034 0.00000 -0.00345 -0.00345 2.11951 R19 2.07705 0.00101 0.00000 0.00093 0.00093 2.07798 R20 2.08161 0.00088 0.00000 -0.00112 -0.00112 2.08049 R21 2.07684 0.00118 0.00000 -0.00066 -0.00066 2.07618 A1 1.88204 -0.00002 0.00000 -0.00305 -0.00305 1.87898 A2 1.95028 -0.00003 0.00000 0.00148 0.00147 1.95175 A3 1.88070 0.00001 0.00000 -0.00012 -0.00013 1.88057 A4 1.94749 -0.00046 0.00000 -0.00406 -0.00406 1.94343 A5 1.87095 0.00015 0.00000 0.00163 0.00163 1.87258 A6 1.92909 0.00036 0.00000 0.00410 0.00410 1.93319 A7 2.06131 -0.00089 0.00000 -0.00434 -0.00435 2.05696 A8 1.95554 0.00046 0.00000 0.00384 0.00382 1.95937 A9 1.91373 0.00007 0.00000 -0.00160 -0.00164 1.91209 A10 1.94337 0.00044 0.00000 0.00888 0.00886 1.95223 A11 1.75493 0.00021 0.00000 -0.00605 -0.00607 1.74886 A12 1.80620 -0.00028 0.00000 -0.00216 -0.00214 1.80407 A13 2.03563 0.00159 0.00000 0.00577 0.00538 2.04101 A14 2.02348 -0.00139 0.00000 -0.01436 -0.01418 2.00930 A15 1.90633 0.00138 0.00000 0.03552 0.03502 1.94135 A16 1.99456 -0.00012 0.00000 0.00123 0.00129 1.99585 A17 1.76184 0.00082 0.00000 0.02297 0.02222 1.78406 A18 1.68048 -0.00255 0.00000 -0.05111 -0.05079 1.62969 A19 1.96677 0.00009 0.00000 0.00091 0.00091 1.96769 A20 1.84692 0.00017 0.00000 -0.00090 -0.00090 1.84602 A21 1.94527 -0.00016 0.00000 -0.00157 -0.00158 1.94369 A22 1.91059 -0.00005 0.00000 0.00549 0.00549 1.91608 A23 1.90872 -0.00002 0.00000 -0.00150 -0.00150 1.90721 A24 1.88272 -0.00003 0.00000 -0.00236 -0.00236 1.88036 A25 1.88791 0.00064 0.00000 -0.00931 -0.00931 1.87860 A26 1.95711 -0.00182 0.00000 -0.01191 -0.01190 1.94520 A27 1.98464 -0.00019 0.00000 -0.00020 -0.00021 1.98443 A28 1.96676 -0.00167 0.00000 0.00514 0.00515 1.97191 A29 1.87602 0.00243 0.00000 0.00378 0.00377 1.87979 A30 1.79353 -0.00102 0.00000 0.01133 0.01135 1.80489 A31 1.87316 0.00251 0.00000 -0.00700 -0.00700 1.86616 A32 1.94057 0.00111 0.00000 -0.01213 -0.01218 1.92839 A33 1.95261 0.00294 0.00000 0.01045 0.01049 1.96309 A34 1.94424 0.00129 0.00000 -0.00993 -0.00999 1.93425 A35 1.87668 -0.00189 0.00000 0.00422 0.00425 1.88094 A36 1.87020 -0.00191 0.00000 0.00073 0.00059 1.87079 A37 1.87563 -0.00193 0.00000 0.00732 0.00734 1.88297 A38 3.08071 0.00022 0.00000 -0.00835 -0.00835 3.07237 A39 3.19382 0.00059 0.00000 0.01143 0.01143 3.20525 D1 1.07478 0.00023 0.00000 0.02146 0.02145 1.09623 D2 -1.21879 -0.00004 0.00000 0.00825 0.00825 -1.21053 D3 3.06921 -0.00001 0.00000 0.00966 0.00967 3.07887 D4 -1.03390 0.00059 0.00000 0.02718 0.02717 -1.00673 D5 2.95572 0.00032 0.00000 0.01398 0.01398 2.96969 D6 0.96053 0.00035 0.00000 0.01538 0.01539 0.97591 D7 -3.11409 0.00047 0.00000 0.02506 0.02505 -3.08904 D8 0.87553 0.00020 0.00000 0.01186 0.01186 0.88739 D9 -1.11967 0.00023 0.00000 0.01326 0.01327 -1.10639 D10 -3.13365 -0.00120 0.00000 -0.01995 -0.02010 3.12943 D11 0.72242 -0.00124 0.00000 -0.01066 -0.01072 0.71170 D12 -1.15151 0.00176 0.00000 0.03750 0.03773 -1.11378 D13 -0.83462 -0.00092 0.00000 -0.00905 -0.00919 -0.84381 D14 3.02145 -0.00095 0.00000 0.00025 0.00019 3.02164 D15 1.14752 0.00204 0.00000 0.04840 0.04865 1.19616 D16 1.06984 -0.00098 0.00000 -0.01142 -0.01159 1.05825 D17 -1.35726 -0.00102 0.00000 -0.00212 -0.00221 -1.35948 D18 3.05198 0.00197 0.00000 0.04603 0.04624 3.09823 D19 1.71199 0.00039 0.00000 -0.16299 -0.16297 1.54902 D20 -2.37674 -0.00035 0.00000 -0.17021 -0.17025 -2.54700 D21 -0.38063 0.00011 0.00000 -0.16521 -0.16518 -0.54582 D22 3.09854 0.00115 0.00000 0.04958 0.04967 -3.13498 D23 -1.09724 0.00125 0.00000 0.05623 0.05632 -1.04092 D24 0.94491 0.00123 0.00000 0.05208 0.05216 0.99708 D25 -0.74591 0.00067 0.00000 0.03411 0.03412 -0.71180 D26 1.34149 0.00076 0.00000 0.04076 0.04077 1.38226 D27 -2.89954 0.00075 0.00000 0.03661 0.03661 -2.86293 D28 1.03600 -0.00185 0.00000 -0.01203 -0.01212 1.02388 D29 3.12341 -0.00176 0.00000 -0.00538 -0.00547 3.11793 D30 -1.11763 -0.00177 0.00000 -0.00954 -0.00963 -1.12726 D31 2.23698 -0.00163 0.00000 0.40121 0.40118 2.63816 D32 -1.91330 0.00004 0.00000 0.39685 0.39687 -1.51643 D33 0.22333 0.00193 0.00000 0.39136 0.39137 0.61470 D34 1.03121 -0.00013 0.00000 0.00758 0.00763 1.03883 D35 3.12983 0.00024 0.00000 0.01172 0.01172 3.14154 D36 -1.05354 0.00069 0.00000 0.02138 0.02134 -1.03220 D37 -3.07488 -0.00078 0.00000 -0.00508 -0.00503 -3.07991 D38 -0.97626 -0.00041 0.00000 -0.00094 -0.00094 -0.97720 D39 1.12356 0.00004 0.00000 0.00872 0.00868 1.13224 D40 -1.15622 0.00027 0.00000 0.00638 0.00642 -1.14979 D41 0.94240 0.00063 0.00000 0.01052 0.01051 0.95292 D42 3.04222 0.00108 0.00000 0.02018 0.02013 3.06236 Item Value Threshold Converged? Maximum Force 0.090714 0.000450 NO RMS Force 0.009047 0.000300 NO Maximum Displacement 0.899459 0.001800 NO RMS Displacement 0.223807 0.001200 NO Predicted change in Energy=-9.327627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038158 0.012026 -0.205346 2 1 0 -0.009921 -0.096855 0.886665 3 1 0 0.998422 0.087068 -0.559481 4 6 0 -0.859412 1.222063 -0.632958 5 6 0 -0.401085 2.526532 -0.222860 6 6 0 -1.218081 3.707349 -0.669724 7 1 0 -0.806526 4.659425 -0.327268 8 1 0 -1.214781 3.674268 -1.768931 9 1 0 -2.257105 3.622241 -0.336731 10 1 0 0.676143 2.677714 -0.281121 11 1 0 -1.931809 1.086268 -0.439955 12 1 0 -0.459093 -0.910545 -0.622484 13 1 0 -0.803601 1.346945 -1.864179 14 8 0 -0.840907 1.581197 -3.317464 15 6 0 -1.888689 0.848799 -3.831599 16 1 0 -2.311338 1.328247 -4.749662 17 6 0 -1.522631 -0.564019 -4.181809 18 1 0 -1.159205 -1.099158 -3.292590 19 1 0 -2.373739 -1.130421 -4.590328 20 1 0 -0.714818 -0.585137 -4.926161 21 1 0 -2.768086 0.795726 -3.137465 22 17 0 -0.443121 2.735856 1.992002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097789 0.000000 3 H 1.097972 1.772547 0.000000 4 C 1.523646 2.184132 2.178339 0.000000 5 C 2.540623 2.875103 2.832476 1.442181 0.000000 6 C 3.906824 4.284153 4.246348 2.511303 1.503828 7 H 4.712066 4.972968 4.921200 3.451333 2.173595 8 H 4.152258 4.767100 4.385093 2.725808 2.090391 9 H 4.239651 4.514223 4.810980 2.793233 2.158323 10 H 2.760771 3.087497 2.625413 2.144910 1.089343 11 H 2.189737 2.617891 3.098216 1.098055 2.112962 12 H 1.096507 1.772393 1.767357 2.169881 3.460718 13 H 2.262662 3.206498 2.556720 1.238797 2.060916 14 O 3.576587 4.602292 3.636209 2.708485 3.265528 15 C 4.156244 5.165854 4.429718 3.380835 4.248619 16 H 5.248865 6.252649 5.482030 4.366534 5.057361 17 C 4.283427 5.309987 4.461041 4.027939 5.146130 18 H 3.467355 4.448779 3.678637 3.542821 4.810782 19 H 5.097861 6.054200 5.394578 4.846456 6.028221 20 H 4.806304 5.875733 4.738665 4.660308 5.648181 21 H 4.082158 4.959617 4.618959 3.177633 4.134406 22 Cl 3.523007 3.071430 3.950214 3.058641 2.225128 6 7 8 9 10 6 C 0.000000 7 H 1.092292 0.000000 8 H 1.099710 1.793210 0.000000 9 H 1.094395 1.783261 1.772102 0.000000 10 H 2.190718 2.475402 2.604283 3.082072 0.000000 11 H 2.726219 3.747854 2.996340 2.558834 3.059304 12 H 4.680090 5.588598 4.786013 4.884737 3.779006 13 H 2.677690 3.651661 2.365284 3.102055 2.542963 14 O 3.416623 4.291613 2.630338 3.880238 3.566955 15 C 4.314914 5.288884 3.562587 4.476809 4.746492 16 H 4.847808 5.737489 3.948545 4.973863 5.542018 17 C 5.538238 6.531054 4.886699 5.731392 5.528002 18 H 5.475893 6.486817 5.011009 5.677508 5.167418 19 H 6.333301 7.358814 5.691089 6.379223 6.509449 20 H 6.065968 6.975934 5.325466 6.414323 5.844430 21 H 4.119443 5.164600 3.545652 4.011783 4.854204 22 Cl 2.937540 3.034994 3.952302 3.082079 2.534407 11 12 13 14 15 11 H 0.000000 12 H 2.487865 0.000000 13 H 1.835544 2.599376 0.000000 14 O 3.116902 3.690187 1.472515 0.000000 15 C 3.400221 3.929054 2.301371 1.377894 0.000000 16 H 4.333148 5.047435 3.255707 2.068174 1.118633 17 C 4.110030 3.730951 3.088721 2.411181 1.500900 18 H 3.675667 2.766803 2.854861 2.699302 2.148771 19 H 4.725950 4.411122 4.004318 3.364911 2.174454 20 H 4.939706 4.323531 3.621678 2.701260 2.152257 21 H 2.839072 3.816797 2.405058 2.088872 1.121596 22 Cl 3.294199 4.486873 4.114505 5.448109 6.290070 16 17 18 19 20 16 H 0.000000 17 C 2.127248 0.000000 18 H 3.056593 1.099620 0.000000 19 H 2.464615 1.100946 1.777693 0.000000 20 H 2.498212 1.098666 1.769252 1.778240 0.000000 21 H 1.758231 2.119132 2.490612 2.444659 3.053215 22 Cl 7.135939 7.083111 6.568639 7.874163 7.678788 21 22 21 H 0.000000 22 Cl 5.956593 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206640 1.957515 0.242382 2 1 0 1.140558 2.455442 -0.049176 3 1 0 0.098832 2.062294 1.330013 4 6 0 0.190190 0.493149 -0.178164 5 6 0 1.179167 -0.384457 0.397700 6 6 0 1.134059 -1.828602 -0.019325 7 1 0 1.907521 -2.431381 0.461834 8 1 0 0.139814 -2.194069 0.276099 9 1 0 1.218377 -1.932766 -1.105483 10 1 0 1.374146 -0.228985 1.458115 11 1 0 0.122711 0.373932 -1.267640 12 1 0 -0.622751 2.504523 -0.221535 13 1 0 -0.846941 -0.044866 0.233561 14 8 0 -2.052470 -0.786720 0.639334 15 6 0 -2.995986 -0.624103 -0.351586 16 1 0 -3.687220 -1.501906 -0.406345 17 6 0 -3.836074 0.608886 -0.188212 18 1 0 -3.203946 1.508642 -0.192320 19 1 0 -4.582444 0.718954 -0.990022 20 1 0 -4.371331 0.592527 0.771110 21 1 0 -2.548745 -0.580638 -1.379236 22 17 0 3.236071 0.215161 -0.202966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9355087 0.5922791 0.5166292 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.2471300961 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999827 -0.017583 -0.000327 -0.006111 Ang= -2.13 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9219027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1743 1632. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1743 1632. Error on total polarization charges = 0.01142 SCF Done: E(RB3LYP) = -772.563173798 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364600. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.37D+02 1.26D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.97D+01 1.31D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.81D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.23D-03 3.69D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.93D-07 1.05D-04. 32 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.93D-10 2.56D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 4.04D-13 6.12D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.51D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 366 with 69 vectors. Isotropic polarizability for W= 0.000000 134.50 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051977 -0.000160539 -0.000077383 2 1 -0.000074364 -0.000154102 0.000201735 3 1 0.000100828 0.000295838 0.000367763 4 6 0.000925437 -0.000111267 0.000768863 5 6 -0.002244792 -0.000331427 0.000811541 6 6 0.000507800 0.000247940 -0.000758726 7 1 -0.000032139 0.000042712 -0.000029221 8 1 -0.000064194 0.000459696 0.000022861 9 1 -0.000002308 0.000160686 0.000144912 10 1 0.000084245 -0.000066977 0.000807426 11 1 -0.000045454 0.000159555 0.000060533 12 1 0.000276715 0.000058044 -0.000302724 13 1 -0.000157877 0.000308619 -0.001722758 14 8 0.000377464 -0.001429244 0.000506594 15 6 -0.005654166 0.020351617 0.005435584 16 1 0.000023364 -0.000171723 -0.000130979 17 6 0.004891813 -0.019247084 -0.004847568 18 1 -0.000213751 -0.000091297 -0.000619269 19 1 0.000164135 -0.000207902 -0.000234515 20 1 0.000333046 -0.000012777 0.000153019 21 1 0.000010034 0.000012173 0.000184232 22 17 0.000846139 -0.000112542 -0.000741919 ------------------------------------------------------------------- Cartesian Forces: Max 0.020351617 RMS 0.003714841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020989034 RMS 0.002118118 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.02965 -0.00020 0.00153 0.00312 0.00346 Eigenvalues --- 0.00379 0.00839 0.01670 0.02328 0.02614 Eigenvalues --- 0.03868 0.04185 0.04281 0.04597 0.04637 Eigenvalues --- 0.04649 0.04708 0.04969 0.05220 0.05299 Eigenvalues --- 0.05543 0.06239 0.06499 0.07356 0.08649 Eigenvalues --- 0.09451 0.11051 0.11347 0.12102 0.12457 Eigenvalues --- 0.12561 0.12692 0.13088 0.13608 0.14535 Eigenvalues --- 0.15280 0.15792 0.16536 0.16562 0.18775 Eigenvalues --- 0.19742 0.23478 0.26698 0.27426 0.30051 Eigenvalues --- 0.31040 0.31665 0.32844 0.32884 0.33049 Eigenvalues --- 0.33207 0.33365 0.33509 0.33891 0.34339 Eigenvalues --- 0.34411 0.35030 0.35437 0.38852 0.41824 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67185 0.54605 0.32620 -0.12525 0.11821 D11 A38 A17 D27 D25 1 -0.09214 0.09152 -0.07922 0.07712 0.07374 RFO step: Lambda0=1.743363612D-06 Lambda=-2.18073835D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12660006 RMS(Int)= 0.05990142 Iteration 2 RMS(Cart)= 0.13318407 RMS(Int)= 0.02596976 Iteration 3 RMS(Cart)= 0.10244979 RMS(Int)= 0.00302005 Iteration 4 RMS(Cart)= 0.00488225 RMS(Int)= 0.00009512 Iteration 5 RMS(Cart)= 0.00001199 RMS(Int)= 0.00009488 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07452 0.00021 0.00000 -0.00018 -0.00018 2.07434 R2 2.07487 0.00001 0.00000 0.00021 0.00021 2.07508 R3 2.87927 0.00016 0.00000 -0.00133 -0.00133 2.87795 R4 2.07210 -0.00005 0.00000 0.00066 0.00066 2.07276 R5 2.72533 0.00017 0.00000 -0.00003 -0.00003 2.72530 R6 2.07502 0.00003 0.00000 0.00101 0.00101 2.07604 R7 2.34099 0.00114 0.00000 0.01626 0.01626 2.35725 R8 2.84182 0.00070 0.00000 0.00020 0.00020 2.84202 R9 2.05856 0.00003 0.00000 -0.00024 -0.00024 2.05832 R10 4.20488 -0.00077 0.00000 -0.02258 -0.02258 4.18231 R11 2.06413 0.00001 0.00000 -0.00061 -0.00061 2.06352 R12 2.07815 -0.00003 0.00000 -0.00221 -0.00221 2.07594 R13 2.06811 0.00003 0.00000 0.00077 0.00077 2.06887 R14 2.78265 -0.00062 0.00000 -0.02764 -0.02764 2.75501 R15 2.60384 0.00008 0.00000 -0.00255 -0.00255 2.60129 R16 2.11391 0.00002 0.00000 -0.00135 -0.00135 2.11256 R17 2.83629 0.02099 0.00000 0.06657 0.06657 2.90286 R18 2.11951 0.00012 0.00000 -0.00292 -0.00292 2.11659 R19 2.07798 -0.00052 0.00000 -0.00243 -0.00243 2.07555 R20 2.08049 0.00007 0.00000 -0.00148 -0.00148 2.07901 R21 2.07618 0.00013 0.00000 -0.00099 -0.00099 2.07518 A1 1.87898 -0.00008 0.00000 -0.00311 -0.00311 1.87587 A2 1.95175 0.00010 0.00000 0.00082 0.00081 1.95256 A3 1.88057 0.00002 0.00000 0.00185 0.00184 1.88242 A4 1.94343 -0.00021 0.00000 -0.00333 -0.00333 1.94010 A5 1.87258 0.00004 0.00000 0.00055 0.00055 1.87313 A6 1.93319 0.00012 0.00000 0.00321 0.00320 1.93639 A7 2.05696 -0.00058 0.00000 -0.00320 -0.00338 2.05357 A8 1.95937 0.00037 0.00000 0.00236 0.00264 1.96201 A9 1.91209 -0.00006 0.00000 -0.01239 -0.01232 1.89978 A10 1.95223 0.00004 0.00000 -0.00176 -0.00189 1.95034 A11 1.74886 0.00050 0.00000 0.01078 0.01074 1.75960 A12 1.80407 -0.00024 0.00000 0.00553 0.00552 1.80959 A13 2.04101 0.00130 0.00000 0.00619 0.00610 2.04711 A14 2.00930 -0.00060 0.00000 -0.00385 -0.00382 2.00548 A15 1.94135 -0.00012 0.00000 0.00902 0.00888 1.95023 A16 1.99585 -0.00052 0.00000 -0.00658 -0.00655 1.98930 A17 1.78406 0.00010 0.00000 0.01145 0.01131 1.79537 A18 1.62969 -0.00047 0.00000 -0.01744 -0.01738 1.61231 A19 1.96769 -0.00008 0.00000 -0.00042 -0.00043 1.96726 A20 1.84602 0.00063 0.00000 -0.00433 -0.00434 1.84169 A21 1.94369 0.00003 0.00000 0.00424 0.00423 1.94793 A22 1.91608 -0.00033 0.00000 -0.00505 -0.00507 1.91101 A23 1.90721 -0.00012 0.00000 -0.00023 -0.00023 1.90698 A24 1.88036 -0.00014 0.00000 0.00586 0.00586 1.88622 A25 1.87860 0.00177 0.00000 0.04035 0.04035 1.91895 A26 1.94520 0.00004 0.00000 0.00460 0.00459 1.94980 A27 1.98443 -0.00002 0.00000 0.00452 0.00453 1.98896 A28 1.97191 0.00006 0.00000 0.00396 0.00396 1.97587 A29 1.87979 -0.00059 0.00000 -0.01651 -0.01652 1.86327 A30 1.80489 0.00009 0.00000 0.00826 0.00819 1.81308 A31 1.86616 0.00043 0.00000 -0.00578 -0.00580 1.86037 A32 1.92839 0.00048 0.00000 0.00261 0.00261 1.93099 A33 1.96309 0.00036 0.00000 -0.00114 -0.00115 1.96194 A34 1.93425 -0.00016 0.00000 -0.00905 -0.00906 1.92519 A35 1.88094 -0.00035 0.00000 0.00150 0.00150 1.88244 A36 1.87079 -0.00027 0.00000 0.00223 0.00224 1.87302 A37 1.88297 -0.00011 0.00000 0.00432 0.00431 1.88728 A38 3.07237 -0.00034 0.00000 0.02362 0.02349 3.09586 A39 3.20525 0.00015 0.00000 -0.06610 -0.06620 3.13905 D1 1.09623 -0.00002 0.00000 0.08118 0.08117 1.17740 D2 -1.21053 0.00011 0.00000 0.08461 0.08470 -1.12583 D3 3.07887 0.00022 0.00000 0.08403 0.08395 -3.12037 D4 -1.00673 0.00015 0.00000 0.08691 0.08690 -0.91983 D5 2.96969 0.00028 0.00000 0.09033 0.09042 3.06012 D6 0.97591 0.00040 0.00000 0.08975 0.08967 1.06558 D7 -3.08904 0.00015 0.00000 0.08628 0.08627 -3.00277 D8 0.88739 0.00028 0.00000 0.08970 0.08980 0.97718 D9 -1.10639 0.00040 0.00000 0.08913 0.08905 -1.01735 D10 3.12943 -0.00030 0.00000 0.00602 0.00595 3.13538 D11 0.71170 -0.00031 0.00000 0.01429 0.01424 0.72594 D12 -1.11378 0.00065 0.00000 0.03233 0.03231 -1.08147 D13 -0.84381 -0.00028 0.00000 0.00445 0.00447 -0.83934 D14 3.02164 -0.00029 0.00000 0.01272 0.01276 3.03441 D15 1.19616 0.00067 0.00000 0.03076 0.03084 1.22700 D16 1.05825 -0.00029 0.00000 0.01535 0.01532 1.07357 D17 -1.35948 -0.00030 0.00000 0.02361 0.02361 -1.33587 D18 3.09823 0.00065 0.00000 0.04165 0.04168 3.13991 D19 1.54902 0.00063 0.00000 0.55611 0.55553 2.10455 D20 -2.54700 0.00023 0.00000 0.53655 0.53658 -2.01042 D21 -0.54582 0.00030 0.00000 0.54751 0.54805 0.00224 D22 -3.13498 0.00018 0.00000 -0.03453 -0.03451 3.11370 D23 -1.04092 0.00015 0.00000 -0.04376 -0.04373 -1.08465 D24 0.99708 0.00037 0.00000 -0.03713 -0.03710 0.95998 D25 -0.71180 0.00015 0.00000 -0.04169 -0.04168 -0.75348 D26 1.38226 0.00012 0.00000 -0.05091 -0.05090 1.33136 D27 -2.86293 0.00034 0.00000 -0.04428 -0.04427 -2.90720 D28 1.02388 -0.00048 0.00000 -0.05778 -0.05782 0.96606 D29 3.11793 -0.00052 0.00000 -0.06700 -0.06703 3.05090 D30 -1.12726 -0.00030 0.00000 -0.06037 -0.06041 -1.18766 D31 2.63816 -0.00020 0.00000 -0.10637 -0.10635 2.53182 D32 -1.51643 -0.00097 0.00000 -0.12127 -0.12128 -1.63772 D33 0.61470 -0.00038 0.00000 -0.12240 -0.12241 0.49229 D34 1.03883 0.00031 0.00000 0.02935 0.02934 1.06818 D35 3.14154 0.00044 0.00000 0.03231 0.03231 -3.10934 D36 -1.03220 0.00044 0.00000 0.03064 0.03065 -1.00156 D37 -3.07991 -0.00010 0.00000 0.02605 0.02603 -3.05388 D38 -0.97720 0.00003 0.00000 0.02902 0.02900 -0.94821 D39 1.13224 0.00003 0.00000 0.02735 0.02734 1.15958 D40 -1.14979 -0.00007 0.00000 0.02550 0.02552 -1.12427 D41 0.95292 0.00006 0.00000 0.02846 0.02848 0.98140 D42 3.06236 0.00006 0.00000 0.02680 0.02682 3.08918 Item Value Threshold Converged? Maximum Force 0.020989 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 1.213073 0.001800 NO RMS Displacement 0.341182 0.001200 NO Predicted change in Energy=-1.865997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221044 0.067881 -0.003832 2 1 0 0.140005 -0.016014 1.087647 3 1 0 1.266182 0.308638 -0.239432 4 6 0 -0.725457 1.121443 -0.563741 5 6 0 -0.463907 2.500399 -0.232208 6 6 0 -1.398918 3.534530 -0.796244 7 1 0 -1.148957 4.548231 -0.476366 8 1 0 -1.297143 3.458889 -1.887443 9 1 0 -2.440737 3.320467 -0.536664 10 1 0 0.586006 2.788616 -0.263958 11 1 0 -1.781381 0.859382 -0.411260 12 1 0 0.008250 -0.918554 -0.433665 13 1 0 -0.605372 1.152240 -1.804968 14 8 0 -0.480325 1.253195 -3.253970 15 6 0 -1.689852 0.976584 -3.850132 16 1 0 -1.849429 1.594374 -4.768073 17 6 0 -1.857191 -0.491608 -4.269769 18 1 0 -1.801136 -1.153115 -3.394782 19 1 0 -2.818212 -0.677350 -4.772066 20 1 0 -1.050999 -0.786463 -4.954624 21 1 0 -2.568673 1.226155 -3.202128 22 17 0 -0.591337 2.857669 1.948226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097693 0.000000 3 H 1.098083 1.770540 0.000000 4 C 1.522943 2.184013 2.175421 0.000000 5 C 2.537412 2.905006 2.792325 1.442166 0.000000 6 C 3.907665 4.303915 4.221277 2.516067 1.503931 7 H 4.708899 4.993985 4.884996 3.453963 2.173136 8 H 4.165552 4.794945 4.382997 2.746391 2.086334 9 H 4.236544 4.520035 4.785469 2.789019 2.161727 10 H 2.757402 3.145108 2.571679 2.142258 1.089218 11 H 2.191387 2.589356 3.101691 1.098591 2.112045 12 H 1.096855 1.773789 1.768083 2.171827 3.457276 13 H 2.258958 3.207433 2.581721 1.247402 2.076324 14 O 3.529913 4.565669 3.609697 2.704585 3.269072 15 C 4.389908 5.358665 4.713963 3.428033 4.112703 16 H 5.414337 6.390670 5.645241 4.377601 4.828523 17 C 4.778107 5.737324 5.161344 4.197308 5.214906 18 H 4.132624 5.015296 4.636959 3.787545 5.013803 19 H 5.703376 6.597321 6.180551 5.032423 6.020893 20 H 5.182503 6.206538 5.366713 4.798535 5.783541 21 H 4.399229 5.223225 4.932090 3.220170 3.856703 22 Cl 3.500488 3.087639 3.838462 3.056542 2.213182 6 7 8 9 10 6 C 0.000000 7 H 1.091968 0.000000 8 H 1.098542 1.788788 0.000000 9 H 1.094801 1.783181 1.775266 0.000000 10 H 2.186239 2.480213 2.575115 3.085192 0.000000 11 H 2.729634 3.743234 3.028372 2.550964 3.057477 12 H 4.684179 5.588084 4.793696 4.896677 3.755757 13 H 2.706020 3.686926 2.409560 3.111008 2.543977 14 O 3.476883 4.361125 2.720234 3.937077 3.526294 15 C 3.994241 4.942826 3.188763 4.127552 4.617752 16 H 4.443264 5.256871 3.475553 4.608023 5.257814 17 C 5.337150 6.347557 4.647102 5.367357 5.724998 18 H 5.374774 6.437999 4.878182 5.347043 5.571153 19 H 5.963345 6.967507 5.267179 5.836408 6.627568 20 H 6.007008 6.965870 5.243205 6.190042 6.120728 21 H 3.533440 4.525656 2.886223 3.392228 4.585425 22 Cl 2.939803 3.007920 3.946135 3.131954 2.506924 11 12 13 14 15 11 H 0.000000 12 H 2.522764 0.000000 13 H 1.846939 2.558357 0.000000 14 O 3.151005 3.592953 1.457887 0.000000 15 C 3.442086 4.259970 2.321562 1.376546 0.000000 16 H 4.418899 5.343488 3.243941 2.069628 1.117920 17 C 4.088889 4.286938 3.216291 2.443756 1.536127 18 H 3.598880 3.478089 3.045000 2.748581 2.180676 19 H 4.738480 5.183511 4.128890 3.390772 2.204236 20 H 4.887169 4.645268 3.725250 2.716265 2.176321 21 H 2.922891 4.347952 2.410823 2.089166 1.120054 22 Cl 3.313085 4.504750 4.122518 5.445136 6.194044 16 17 18 19 20 16 H 0.000000 17 C 2.144688 0.000000 18 H 3.071963 1.098333 0.000000 19 H 2.469673 1.100165 1.776994 0.000000 20 H 2.518070 1.098140 1.769250 1.779965 0.000000 21 H 1.762124 2.144008 2.507420 2.479981 3.070050 22 Cl 6.948913 7.175201 6.789532 7.913132 7.819228 21 22 21 H 0.000000 22 Cl 5.753072 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463770 2.080358 0.238181 2 1 0 1.396374 2.478883 -0.181770 3 1 0 0.518386 2.193593 1.329044 4 6 0 0.241522 0.625398 -0.153039 5 6 0 1.146620 -0.358901 0.387143 6 6 0 0.914537 -1.794027 0.001966 7 1 0 1.657517 -2.470711 0.429135 8 1 0 -0.079922 -2.046601 0.394461 9 1 0 0.892932 -1.921238 -1.085204 10 1 0 1.404492 -0.218235 1.436004 11 1 0 0.101813 0.499297 -1.235389 12 1 0 -0.360797 2.711683 -0.114819 13 1 0 -0.841055 0.238711 0.331225 14 8 0 -2.080618 -0.274686 0.901614 15 6 0 -2.923073 -0.691546 -0.104058 16 1 0 -3.519449 -1.586736 0.200437 17 6 0 -3.928781 0.377028 -0.558354 18 1 0 -3.405484 1.256510 -0.957113 19 1 0 -4.609886 0.007024 -1.339095 20 1 0 -4.535469 0.715431 0.292131 21 1 0 -2.379677 -1.030528 -1.022933 22 17 0 3.230447 -0.003497 -0.268239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8553902 0.5857609 0.5189130 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.1715427053 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.89D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998115 0.059353 -0.001709 0.015499 Ang= 7.04 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1764 1720. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1519 314. Error on total polarization charges = 0.01139 SCF Done: E(RB3LYP) = -772.563775381 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364600. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.27D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.88D+01 1.35D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.68D-01 1.19D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.14D-03 3.80D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 8.83D-07 9.94D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.70D-10 2.29D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 2.99D-13 5.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.42 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144758 -0.000299527 -0.000183685 2 1 0.000021761 -0.000316216 0.000254024 3 1 -0.000028072 0.000081022 0.000136209 4 6 -0.000422695 -0.000028260 -0.000104690 5 6 -0.000250894 -0.000428296 -0.000070121 6 6 0.000288457 -0.000091583 -0.000045442 7 1 0.000120161 0.000176270 0.000084735 8 1 0.000073893 0.000954805 -0.000458183 9 1 0.000163384 0.000016795 -0.000023823 10 1 0.000100760 -0.000161721 -0.000013046 11 1 0.000187451 -0.000281238 0.000213487 12 1 0.000072909 0.000215451 -0.000159257 13 1 -0.000063040 0.000690126 -0.000570745 14 8 -0.001141951 -0.000840083 -0.000473630 15 6 0.000380612 0.003184760 0.002183260 16 1 -0.000105592 0.000293507 0.000000936 17 6 0.000394322 -0.003434895 -0.000822625 18 1 0.000205801 0.000140567 0.000312374 19 1 -0.000090173 0.000193715 -0.000176482 20 1 0.000181914 0.000012434 -0.000066810 21 1 0.000094089 -0.000167917 -0.000058431 22 17 -0.000327854 0.000090284 0.000041945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003434895 RMS 0.000713567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003079665 RMS 0.000666332 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.03223 0.00008 0.00088 0.00175 0.00327 Eigenvalues --- 0.00340 0.00520 0.01587 0.01847 0.02362 Eigenvalues --- 0.02631 0.03365 0.03979 0.04248 0.04525 Eigenvalues --- 0.04586 0.04679 0.04688 0.04896 0.05209 Eigenvalues --- 0.05321 0.05941 0.06032 0.06392 0.08630 Eigenvalues --- 0.09287 0.10667 0.11293 0.12164 0.12224 Eigenvalues --- 0.12306 0.12682 0.13063 0.13221 0.13856 Eigenvalues --- 0.15282 0.15697 0.16326 0.16560 0.17968 Eigenvalues --- 0.19310 0.23327 0.26395 0.27062 0.27874 Eigenvalues --- 0.30160 0.30988 0.32990 0.33007 0.33058 Eigenvalues --- 0.33114 0.33293 0.33524 0.33926 0.34310 Eigenvalues --- 0.34385 0.35114 0.35398 0.38451 0.41338 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 R5 1 -0.67753 0.52038 0.33665 0.12442 -0.12322 D13 D11 A17 D16 D27 1 0.11665 -0.09305 -0.08102 0.07861 0.07803 RFO step: Lambda0=1.846349302D-05 Lambda=-1.87359349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20596945 RMS(Int)= 0.04184021 Iteration 2 RMS(Cart)= 0.16123045 RMS(Int)= 0.01360837 Iteration 3 RMS(Cart)= 0.01897368 RMS(Int)= 0.00080751 Iteration 4 RMS(Cart)= 0.00018376 RMS(Int)= 0.00080157 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00080157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00027 0.00000 0.00164 0.00164 2.07598 R2 2.07508 -0.00004 0.00000 -0.00009 -0.00009 2.07498 R3 2.87795 0.00037 0.00000 0.00064 0.00064 2.87859 R4 2.07276 -0.00014 0.00000 -0.00027 -0.00027 2.07248 R5 2.72530 0.00045 0.00000 -0.00205 -0.00202 2.72328 R6 2.07604 -0.00009 0.00000 0.00014 0.00014 2.07617 R7 2.35725 -0.00035 0.00000 0.00244 0.00245 2.35970 R8 2.84202 0.00048 0.00000 -0.00472 -0.00475 2.83727 R9 2.05832 0.00006 0.00000 0.00051 0.00051 2.05883 R10 4.18231 0.00007 0.00000 0.03193 0.03193 4.21424 R11 2.06352 0.00022 0.00000 0.00066 0.00066 2.06418 R12 2.07594 0.00040 0.00000 0.00578 0.00578 2.08172 R13 2.06887 -0.00017 0.00000 0.00074 0.00074 2.06961 R14 2.75501 -0.00097 0.00000 -0.01229 -0.01229 2.74271 R15 2.60129 -0.00153 0.00000 -0.00125 -0.00125 2.60005 R16 2.11256 0.00018 0.00000 -0.00066 -0.00066 2.11191 R17 2.90286 0.00308 0.00000 0.01090 0.01090 2.91376 R18 2.11659 -0.00014 0.00000 -0.00251 -0.00251 2.11409 R19 2.07555 0.00018 0.00000 -0.00050 -0.00050 2.07505 R20 2.07901 0.00013 0.00000 -0.00033 -0.00033 2.07868 R21 2.07518 0.00016 0.00000 -0.00059 -0.00059 2.07460 A1 1.87587 -0.00012 0.00000 -0.00133 -0.00133 1.87454 A2 1.95256 0.00041 0.00000 0.00185 0.00185 1.95441 A3 1.88242 -0.00006 0.00000 -0.00353 -0.00353 1.87889 A4 1.94010 -0.00005 0.00000 0.00033 0.00033 1.94044 A5 1.87313 0.00006 0.00000 0.00007 0.00007 1.87320 A6 1.93639 -0.00025 0.00000 0.00232 0.00232 1.93871 A7 2.05357 -0.00080 0.00000 -0.00354 -0.00450 2.04908 A8 1.96201 0.00001 0.00000 0.00072 0.00314 1.96515 A9 1.89978 -0.00005 0.00000 0.05556 0.05587 1.95564 A10 1.95034 0.00065 0.00000 0.00666 0.00489 1.95523 A11 1.75960 0.00060 0.00000 -0.01365 -0.01410 1.74550 A12 1.80959 -0.00034 0.00000 -0.05086 -0.05080 1.75879 A13 2.04711 0.00243 0.00000 0.00395 0.00400 2.05112 A14 2.00548 -0.00089 0.00000 -0.00353 -0.00358 2.00191 A15 1.95023 -0.00067 0.00000 -0.00477 -0.00488 1.94535 A16 1.98930 -0.00112 0.00000 -0.00545 -0.00548 1.98382 A17 1.79537 -0.00079 0.00000 0.01463 0.01462 1.80999 A18 1.61231 0.00051 0.00000 -0.00437 -0.00435 1.60796 A19 1.96726 -0.00038 0.00000 0.00292 0.00290 1.97016 A20 1.84169 0.00108 0.00000 -0.02276 -0.02277 1.81891 A21 1.94793 -0.00006 0.00000 0.00420 0.00417 1.95210 A22 1.91101 -0.00056 0.00000 0.01262 0.01262 1.92364 A23 1.90698 0.00008 0.00000 0.00268 0.00265 1.90963 A24 1.88622 -0.00015 0.00000 -0.00017 -0.00021 1.88601 A25 1.91895 -0.00160 0.00000 -0.03493 -0.03493 1.88402 A26 1.94980 0.00054 0.00000 0.01004 0.01008 1.95987 A27 1.98896 -0.00202 0.00000 -0.01716 -0.01719 1.97178 A28 1.97587 0.00065 0.00000 -0.00587 -0.00593 1.96994 A29 1.86327 0.00061 0.00000 0.00565 0.00567 1.86894 A30 1.81308 -0.00022 0.00000 0.00497 0.00495 1.81802 A31 1.86037 0.00060 0.00000 0.00471 0.00461 1.86498 A32 1.93099 -0.00040 0.00000 -0.00608 -0.00608 1.92491 A33 1.96194 -0.00016 0.00000 0.00114 0.00115 1.96309 A34 1.92519 -0.00002 0.00000 -0.00404 -0.00405 1.92114 A35 1.88244 0.00036 0.00000 0.00643 0.00643 1.88887 A36 1.87302 0.00015 0.00000 0.00244 0.00242 1.87544 A37 1.88728 0.00010 0.00000 0.00052 0.00052 1.88780 A38 3.09586 0.00057 0.00000 -0.11011 -0.11101 2.98485 A39 3.13905 0.00195 0.00000 0.15696 0.15598 3.29503 D1 1.17740 0.00011 0.00000 0.03263 0.03240 1.20980 D2 -1.12583 -0.00008 0.00000 0.02532 0.02617 -1.09966 D3 -3.12037 0.00036 0.00000 0.05319 0.05257 -3.06779 D4 -0.91983 0.00002 0.00000 0.03284 0.03261 -0.88722 D5 3.06012 -0.00016 0.00000 0.02553 0.02638 3.08649 D6 1.06558 0.00028 0.00000 0.05339 0.05278 1.11836 D7 -3.00277 0.00014 0.00000 0.03100 0.03077 -2.97200 D8 0.97718 -0.00005 0.00000 0.02369 0.02453 1.00172 D9 -1.01735 0.00040 0.00000 0.05155 0.05093 -0.96641 D10 3.13538 -0.00036 0.00000 -0.09636 -0.09676 3.03861 D11 0.72594 -0.00040 0.00000 -0.08758 -0.08797 0.63797 D12 -1.08147 -0.00018 0.00000 -0.07766 -0.07806 -1.15953 D13 -0.83934 -0.00046 0.00000 -0.09172 -0.09132 -0.93065 D14 3.03441 -0.00051 0.00000 -0.08294 -0.08252 2.95188 D15 1.22700 -0.00028 0.00000 -0.07302 -0.07262 1.15438 D16 1.07357 -0.00033 0.00000 -0.15363 -0.15367 0.91990 D17 -1.33587 -0.00037 0.00000 -0.14484 -0.14487 -1.48074 D18 3.13991 -0.00014 0.00000 -0.13492 -0.13497 3.00494 D19 2.10455 -0.00115 0.00000 -0.28644 -0.29054 1.81401 D20 -2.01042 -0.00129 0.00000 -0.24140 -0.24280 -2.25322 D21 0.00224 -0.00050 0.00000 -0.28435 -0.27885 -0.27661 D22 3.11370 -0.00019 0.00000 0.00456 0.00460 3.11830 D23 -1.08465 -0.00039 0.00000 0.00705 0.00706 -1.07758 D24 0.95998 0.00004 0.00000 -0.00437 -0.00433 0.95564 D25 -0.75348 -0.00007 0.00000 -0.00341 -0.00339 -0.75687 D26 1.33136 -0.00027 0.00000 -0.00093 -0.00092 1.33044 D27 -2.90720 0.00015 0.00000 -0.01234 -0.01232 -2.91952 D28 0.96606 -0.00021 0.00000 -0.00291 -0.00295 0.96311 D29 3.05090 -0.00041 0.00000 -0.00043 -0.00049 3.05042 D30 -1.18766 0.00002 0.00000 -0.01184 -0.01188 -1.19954 D31 2.53182 -0.00012 0.00000 -0.27093 -0.27092 2.26089 D32 -1.63772 -0.00039 0.00000 -0.26845 -0.26852 -1.90624 D33 0.49229 -0.00065 0.00000 -0.28022 -0.28016 0.21214 D34 1.06818 -0.00001 0.00000 -0.00894 -0.00892 1.05925 D35 -3.10934 0.00006 0.00000 -0.00421 -0.00420 -3.11354 D36 -1.00156 0.00007 0.00000 -0.00560 -0.00560 -1.00715 D37 -3.05388 -0.00020 0.00000 -0.00328 -0.00329 -3.05716 D38 -0.94821 -0.00013 0.00000 0.00145 0.00143 -0.94677 D39 1.15958 -0.00012 0.00000 0.00006 0.00004 1.15962 D40 -1.12427 0.00008 0.00000 0.00681 0.00683 -1.11745 D41 0.98140 0.00015 0.00000 0.01154 0.01155 0.99295 D42 3.08918 0.00016 0.00000 0.01015 0.01015 3.09933 Item Value Threshold Converged? Maximum Force 0.003080 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 1.282253 0.001800 NO RMS Displacement 0.345983 0.001200 NO Predicted change in Energy=-1.500667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118416 0.058356 0.096696 2 1 0 -0.046569 -0.015493 1.180285 3 1 0 1.187444 0.253937 -0.060161 4 6 0 -0.738916 1.145964 -0.537719 5 6 0 -0.415175 2.514278 -0.222019 6 6 0 -1.168153 3.590796 -0.948920 7 1 0 -0.879718 4.596614 -0.635396 8 1 0 -0.909865 3.433504 -2.008196 9 1 0 -2.251791 3.473059 -0.842573 10 1 0 0.650206 2.718235 -0.120316 11 1 0 -1.814771 0.944602 -0.442581 12 1 0 -0.101749 -0.922892 -0.340862 13 1 0 -0.615869 1.174888 -1.780002 14 8 0 -0.731949 1.383700 -3.211586 15 6 0 -1.924864 0.836416 -3.624497 16 1 0 -2.527968 1.548869 -4.239024 17 6 0 -1.741066 -0.443261 -4.464784 18 1 0 -1.226913 -1.214648 -3.876261 19 1 0 -2.698096 -0.858009 -4.814156 20 1 0 -1.118935 -0.230603 -5.343965 21 1 0 -2.599429 0.570886 -2.772438 22 17 0 -0.791810 2.966395 1.929025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098562 0.000000 3 H 1.098033 1.770335 0.000000 4 C 1.523283 2.186290 2.175922 0.000000 5 C 2.533348 2.915831 2.775559 1.441096 0.000000 6 C 3.902142 4.335527 4.180115 2.516056 1.501417 7 H 4.704043 5.026169 4.843852 3.454903 2.173202 8 H 4.108474 4.775697 4.278224 2.724769 2.068846 9 H 4.261491 4.596189 4.775275 2.792329 2.162755 10 H 2.721186 3.106498 2.522896 2.139140 1.089486 11 H 2.193961 2.584960 3.104281 1.098664 2.114568 12 H 1.096712 1.772091 1.767975 2.173683 3.453476 13 H 2.303870 3.241051 2.656679 1.248697 2.064354 14 O 3.663931 4.660045 3.859005 2.684424 3.211863 15 C 4.315976 5.228735 4.767624 3.321218 4.083043 16 H 5.293718 6.162263 5.739689 4.130702 4.640284 17 C 4.951403 5.909408 5.335069 4.353364 5.339108 18 H 4.383473 5.329150 4.748524 4.117826 5.283682 19 H 5.734888 6.608612 6.239737 5.112945 6.137733 20 H 5.587068 6.615291 5.785564 5.013916 5.853544 21 H 3.985135 4.741830 4.668759 2.964151 3.879739 22 Cl 3.555648 3.163488 3.902786 3.066202 2.230079 6 7 8 9 10 6 C 0.000000 7 H 1.092319 0.000000 8 H 1.101599 1.799531 0.000000 9 H 1.095191 1.785464 1.777922 0.000000 10 H 2.180454 2.476749 2.551377 3.084316 0.000000 11 H 2.770711 3.774744 3.076465 2.596936 3.053808 12 H 4.677642 5.581840 4.734052 4.919226 3.724497 13 H 2.613873 3.617727 2.289073 2.972643 2.596040 14 O 3.190801 4.120851 2.383590 3.505363 3.639683 15 C 3.913814 4.915907 3.222968 3.846800 4.738303 16 H 4.104065 4.999160 3.338667 3.913395 5.332163 17 C 5.381742 6.387994 4.664228 5.358994 5.881125 18 H 5.627173 6.662921 5.019513 5.676992 5.753109 19 H 6.088731 7.107844 5.430310 5.893285 6.784746 20 H 5.824254 6.747582 4.959511 5.938267 6.253960 21 H 3.807050 4.871431 3.410759 3.502548 4.712217 22 Cl 2.968851 3.040000 3.966590 3.173327 2.518093 11 12 13 14 15 11 H 0.000000 12 H 2.536203 0.000000 13 H 1.810826 2.595405 0.000000 14 O 3.005445 3.736118 1.451382 0.000000 15 C 3.185657 4.147430 2.286961 1.375886 0.000000 16 H 3.909829 5.214577 3.137319 2.075715 1.117572 17 C 4.255550 4.463646 3.330544 2.434462 1.541893 18 H 4.098548 3.721580 3.236905 2.727305 2.181143 19 H 4.810441 5.172581 4.204096 3.385147 2.210034 20 H 5.088109 5.152181 3.863976 2.702364 2.178215 21 H 2.486681 3.792406 2.298751 2.083507 1.118727 22 Cl 3.280032 4.555779 4.122783 5.379070 6.054934 16 17 18 19 20 16 H 0.000000 17 C 2.153779 0.000000 18 H 3.075934 1.098067 0.000000 19 H 2.480480 1.099992 1.780792 0.000000 20 H 2.524439 1.097830 1.770356 1.779911 0.000000 21 H 1.764209 2.151584 2.508059 2.494011 3.073597 22 Cl 6.562655 7.308052 7.167411 7.983137 7.951364 21 22 21 H 0.000000 22 Cl 5.577607 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495475 2.130724 0.289648 2 1 0 1.406806 2.528899 -0.177011 3 1 0 0.601588 2.254396 1.375522 4 6 0 0.257780 0.671565 -0.077433 5 6 0 1.168022 -0.305456 0.464458 6 6 0 0.858992 -1.753773 0.217209 7 1 0 1.608562 -2.426253 0.640383 8 1 0 -0.114124 -1.910561 0.709126 9 1 0 0.738458 -1.968367 -0.849967 10 1 0 1.508051 -0.097781 1.478475 11 1 0 0.093053 0.528622 -1.154232 12 1 0 -0.344043 2.759742 -0.030232 13 1 0 -0.820704 0.242117 0.382666 14 8 0 -2.028740 -0.490800 0.714317 15 6 0 -2.811445 -0.551539 -0.415614 16 1 0 -3.151182 -1.592189 -0.640548 17 6 0 -4.075110 0.326815 -0.320323 18 1 0 -3.797129 1.380494 -0.185267 19 1 0 -4.708934 0.250348 -1.216092 20 1 0 -4.675253 0.030440 0.549861 21 1 0 -2.265908 -0.235852 -1.339887 22 17 0 3.222847 -0.054569 -0.365000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8719173 0.5846255 0.5170247 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.5144174086 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.87D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999788 -0.020441 -0.002336 -0.000721 Ang= -2.36 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9282243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1743 1676. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1754 584. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -772.563325757 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364593. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.18D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.84D+01 1.29D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.30D-01 1.21D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.19D-03 4.26D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 8.40D-07 9.27D-05. 28 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.47D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 2.97D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.01D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.48D-15 Solved reduced A of dimension 362 with 69 vectors. Isotropic polarizability for W= 0.000000 132.39 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510275 -0.000354805 0.000066312 2 1 -0.000088533 -0.000063631 0.000007454 3 1 -0.000072409 0.000019327 0.000007312 4 6 0.000412547 -0.000195124 0.000064082 5 6 0.000990466 0.000060144 -0.000182138 6 6 0.001195435 0.000604664 0.000504949 7 1 0.000073082 -0.000004404 0.000395245 8 1 -0.002884890 0.000978369 0.000662538 9 1 0.000293529 0.000036101 -0.000284640 10 1 0.000054511 0.000014479 0.000204047 11 1 0.000210148 -0.000171380 0.000389651 12 1 0.000033918 0.000048977 -0.000058944 13 1 -0.001414898 0.001487841 -0.000072931 14 8 0.001472677 -0.002395305 -0.001163151 15 6 0.000866793 -0.000086546 -0.000206633 16 1 -0.000286105 -0.000044528 -0.000107441 17 6 -0.000005333 -0.000029263 -0.000149105 18 1 0.000037541 -0.000056891 0.000126666 19 1 -0.000119521 -0.000018904 0.000086517 20 1 0.000124522 -0.000049442 -0.000192661 21 1 -0.000342487 0.000196246 -0.000003437 22 17 -0.000040718 0.000024075 -0.000093691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884890 RMS 0.000659189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008749809 RMS 0.001413995 Search for a saddle point. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03170 -0.00015 0.00117 0.00165 0.00312 Eigenvalues --- 0.00335 0.00705 0.01510 0.02141 0.02506 Eigenvalues --- 0.03682 0.04237 0.04516 0.04585 0.04628 Eigenvalues --- 0.04678 0.04711 0.04835 0.05316 0.05357 Eigenvalues --- 0.06255 0.06376 0.07137 0.08613 0.09144 Eigenvalues --- 0.09931 0.10587 0.11504 0.12153 0.12250 Eigenvalues --- 0.12376 0.12835 0.13004 0.13729 0.15362 Eigenvalues --- 0.15688 0.15879 0.16374 0.16837 0.19675 Eigenvalues --- 0.20683 0.23245 0.26069 0.27273 0.27790 Eigenvalues --- 0.30230 0.30941 0.32905 0.33033 0.33074 Eigenvalues --- 0.33105 0.33226 0.33290 0.33958 0.34202 Eigenvalues --- 0.34359 0.35026 0.35335 0.39446 0.41686 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67757 0.53014 0.34490 -0.12389 0.11439 A38 D11 A17 A18 D17 1 0.09963 -0.08527 -0.07501 -0.06890 -0.06867 RFO step: Lambda0=1.956864387D-05 Lambda=-2.57841775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25073842 RMS(Int)= 0.05982288 Iteration 2 RMS(Cart)= 0.13361459 RMS(Int)= 0.02334614 Iteration 3 RMS(Cart)= 0.08462456 RMS(Int)= 0.00260385 Iteration 4 RMS(Cart)= 0.00476730 RMS(Int)= 0.00040849 Iteration 5 RMS(Cart)= 0.00001223 RMS(Int)= 0.00040846 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07598 0.00002 0.00000 0.00029 0.00029 2.07627 R2 2.07498 -0.00007 0.00000 -0.00025 -0.00025 2.07474 R3 2.87859 -0.00010 0.00000 0.00380 0.00380 2.88239 R4 2.07248 -0.00002 0.00000 0.00040 0.00040 2.07288 R5 2.72328 0.00177 0.00000 0.00810 0.00810 2.73138 R6 2.07617 -0.00014 0.00000 0.00041 0.00041 2.07658 R7 2.35970 0.00172 0.00000 -0.00128 -0.00129 2.35841 R8 2.83727 0.00121 0.00000 0.01211 0.01211 2.84937 R9 2.05883 0.00008 0.00000 -0.00027 -0.00027 2.05856 R10 4.21424 -0.00008 0.00000 -0.08240 -0.08240 4.13184 R11 2.06418 0.00013 0.00000 -0.00019 -0.00019 2.06400 R12 2.08172 -0.00145 0.00000 -0.00793 -0.00793 2.07379 R13 2.06961 -0.00033 0.00000 0.00002 0.00002 2.06963 R14 2.74271 0.00110 0.00000 -0.00743 -0.00743 2.73529 R15 2.60005 -0.00005 0.00000 -0.00181 -0.00181 2.59824 R16 2.11191 0.00019 0.00000 0.00073 0.00073 2.11264 R17 2.91376 0.00019 0.00000 0.00044 0.00044 2.91419 R18 2.11409 0.00016 0.00000 0.00282 0.00282 2.11690 R19 2.07505 0.00012 0.00000 -0.00095 -0.00095 2.07410 R20 2.07868 0.00009 0.00000 0.00061 0.00061 2.07930 R21 2.07460 0.00021 0.00000 0.00112 0.00112 2.07572 A1 1.87454 0.00004 0.00000 0.00171 0.00169 1.87623 A2 1.95441 0.00001 0.00000 0.00852 0.00852 1.96293 A3 1.87889 0.00001 0.00000 -0.00287 -0.00286 1.87603 A4 1.94044 -0.00002 0.00000 -0.00121 -0.00122 1.93921 A5 1.87320 0.00002 0.00000 -0.00096 -0.00097 1.87223 A6 1.93871 -0.00006 0.00000 -0.00539 -0.00539 1.93332 A7 2.04908 -0.00079 0.00000 0.00677 0.00645 2.05553 A8 1.96515 0.00021 0.00000 -0.00718 -0.00599 1.95916 A9 1.95564 -0.00328 0.00000 -0.05062 -0.05048 1.90516 A10 1.95523 -0.00021 0.00000 0.00642 0.00538 1.96061 A11 1.74550 0.00375 0.00000 -0.00039 -0.00091 1.74459 A12 1.75879 0.00074 0.00000 0.04908 0.04900 1.80779 A13 2.05112 0.00313 0.00000 0.00318 0.00319 2.05431 A14 2.00191 -0.00156 0.00000 -0.01180 -0.01179 1.99011 A15 1.94535 -0.00050 0.00000 0.02278 0.02281 1.96816 A16 1.98382 -0.00015 0.00000 0.00316 0.00314 1.98696 A17 1.80999 -0.00232 0.00000 -0.02766 -0.02763 1.78236 A18 1.60796 0.00051 0.00000 0.01258 0.01264 1.62060 A19 1.97016 -0.00083 0.00000 -0.00893 -0.00904 1.96112 A20 1.81891 0.00350 0.00000 0.04145 0.04142 1.86033 A21 1.95210 -0.00036 0.00000 -0.00981 -0.00996 1.94214 A22 1.92364 -0.00059 0.00000 -0.01314 -0.01314 1.91050 A23 1.90963 0.00013 0.00000 -0.00876 -0.00896 1.90067 A24 1.88601 -0.00181 0.00000 0.00136 0.00128 1.88729 A25 1.88402 0.00101 0.00000 0.02159 0.02159 1.90561 A26 1.95987 0.00011 0.00000 -0.00057 -0.00057 1.95930 A27 1.97178 0.00008 0.00000 -0.00122 -0.00122 1.97056 A28 1.96994 0.00001 0.00000 0.00347 0.00347 1.97341 A29 1.86894 -0.00007 0.00000 0.00017 0.00017 1.86911 A30 1.81802 -0.00016 0.00000 -0.00171 -0.00171 1.81632 A31 1.86498 0.00000 0.00000 -0.00030 -0.00030 1.86468 A32 1.92491 -0.00011 0.00000 -0.00575 -0.00575 1.91916 A33 1.96309 -0.00015 0.00000 0.00103 0.00102 1.96411 A34 1.92114 0.00019 0.00000 0.00086 0.00086 1.92200 A35 1.88887 0.00006 0.00000 0.00067 0.00066 1.88953 A36 1.87544 -0.00001 0.00000 0.00235 0.00235 1.87779 A37 1.88780 0.00002 0.00000 0.00104 0.00104 1.88884 A38 2.98485 0.00875 0.00000 0.09462 0.09409 3.07894 A39 3.29503 -0.00432 0.00000 -0.08129 -0.08155 3.21348 D1 1.20980 -0.00088 0.00000 0.05922 0.05902 1.26882 D2 -1.09966 0.00004 0.00000 0.05015 0.05058 -1.04908 D3 -3.06779 0.00103 0.00000 0.02490 0.02470 -3.04309 D4 -0.88722 -0.00093 0.00000 0.05206 0.05185 -0.83537 D5 3.08649 -0.00001 0.00000 0.04299 0.04341 3.12990 D6 1.11836 0.00098 0.00000 0.01774 0.01753 1.13590 D7 -2.97200 -0.00089 0.00000 0.05764 0.05743 -2.91458 D8 1.00172 0.00002 0.00000 0.04857 0.04899 1.05070 D9 -0.96641 0.00101 0.00000 0.02332 0.02311 -0.94331 D10 3.03861 0.00162 0.00000 0.07426 0.07409 3.11270 D11 0.63797 -0.00005 0.00000 0.08000 0.07980 0.71777 D12 -1.15953 0.00041 0.00000 0.05793 0.05775 -1.10178 D13 -0.93065 0.00091 0.00000 0.07717 0.07744 -0.85322 D14 2.95188 -0.00077 0.00000 0.08291 0.08315 3.03503 D15 1.15438 -0.00031 0.00000 0.06084 0.06110 1.21549 D16 0.91990 0.00344 0.00000 0.13387 0.13381 1.05371 D17 -1.48074 0.00176 0.00000 0.13961 0.13952 -1.34122 D18 3.00494 0.00222 0.00000 0.11754 0.11748 3.12242 D19 1.81401 -0.00028 0.00000 -0.50443 -0.50621 1.30780 D20 -2.25322 -0.00087 0.00000 -0.53930 -0.54038 -2.79359 D21 -0.27661 0.00078 0.00000 -0.50943 -0.50656 -0.78318 D22 3.11830 -0.00085 0.00000 0.04019 0.04025 -3.12464 D23 -1.07758 0.00020 0.00000 0.04565 0.04563 -1.03195 D24 0.95564 -0.00010 0.00000 0.06632 0.06629 1.02193 D25 -0.75687 0.00021 0.00000 0.02840 0.02846 -0.72841 D26 1.33044 0.00126 0.00000 0.03386 0.03384 1.36428 D27 -2.91952 0.00096 0.00000 0.05453 0.05450 -2.86503 D28 0.96311 -0.00037 0.00000 0.03040 0.03045 0.99356 D29 3.05042 0.00069 0.00000 0.03586 0.03583 3.08625 D30 -1.19954 0.00038 0.00000 0.05653 0.05649 -1.14305 D31 2.26089 0.00020 0.00000 0.18548 0.18548 2.44637 D32 -1.90624 0.00025 0.00000 0.18438 0.18439 -1.72186 D33 0.21214 0.00033 0.00000 0.18570 0.18570 0.39783 D34 1.05925 0.00001 0.00000 -0.00151 -0.00151 1.05775 D35 -3.11354 -0.00009 0.00000 -0.00401 -0.00401 -3.11754 D36 -1.00715 -0.00003 0.00000 -0.00140 -0.00140 -1.00855 D37 -3.05716 0.00016 0.00000 -0.00291 -0.00291 -3.06007 D38 -0.94677 0.00005 0.00000 -0.00541 -0.00541 -0.95218 D39 1.15962 0.00011 0.00000 -0.00280 -0.00280 1.15682 D40 -1.11745 -0.00006 0.00000 -0.00490 -0.00491 -1.12235 D41 0.99295 -0.00016 0.00000 -0.00740 -0.00740 0.98554 D42 3.09933 -0.00010 0.00000 -0.00479 -0.00479 3.09454 Item Value Threshold Converged? Maximum Force 0.008750 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 1.229504 0.001800 NO RMS Displacement 0.405068 0.001200 NO Predicted change in Energy=-2.246881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182284 0.026341 -0.167205 2 1 0 -0.210094 -0.157266 0.915704 3 1 0 0.872711 0.092307 -0.463897 4 6 0 -0.944475 1.286381 -0.564556 5 6 0 -0.351746 2.563389 -0.237359 6 6 0 -1.087923 3.807973 -0.664658 7 1 0 -0.555677 4.720973 -0.388819 8 1 0 -1.183442 3.756142 -1.756666 9 1 0 -2.095033 3.841045 -0.235586 10 1 0 0.723810 2.608854 -0.404019 11 1 0 -2.006394 1.235403 -0.286591 12 1 0 -0.605198 -0.856471 -0.662202 13 1 0 -0.971247 1.373460 -1.809244 14 8 0 -1.106026 1.557450 -3.238614 15 6 0 -2.033073 0.665345 -3.723546 16 1 0 -2.691631 1.121033 -4.503600 17 6 0 -1.389301 -0.588262 -4.349784 18 1 0 -0.795602 -1.120910 -3.595824 19 1 0 -2.135531 -1.286580 -4.757448 20 1 0 -0.710126 -0.298163 -5.162863 21 1 0 -2.748076 0.305789 -2.939722 22 17 0 -0.141185 2.871358 1.917051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098716 0.000000 3 H 1.097903 1.771455 0.000000 4 C 1.525295 2.194220 2.176720 0.000000 5 C 2.543669 2.958307 2.767103 1.445384 0.000000 6 C 3.920253 4.357895 4.206015 2.527651 1.507823 7 H 4.714669 5.061464 4.844634 3.460993 2.172486 8 H 4.176137 4.837740 4.395759 2.752807 2.103015 9 H 4.267933 4.567817 4.786717 2.821048 2.161356 10 H 2.747082 3.203945 2.521659 2.134919 1.089341 11 H 2.191681 2.571330 3.102798 1.098880 2.122223 12 H 1.096921 1.770532 1.767406 2.171741 3.455456 13 H 2.265719 3.216802 2.617535 1.248017 2.066527 14 O 3.554032 4.582718 3.709595 2.692612 3.253979 15 C 4.059717 5.051988 4.404233 3.398521 4.310792 16 H 5.128303 6.095977 5.484707 4.312303 5.075062 17 C 4.396430 5.413100 4.547526 4.247365 5.284077 18 H 3.667120 4.650303 3.750217 3.873732 5.005032 19 H 5.158417 6.096501 5.420833 5.061530 6.199625 20 H 5.033936 6.100726 4.973743 4.869304 5.707670 21 H 3.787906 4.638975 4.391513 3.139419 4.259333 22 Cl 3.527029 3.190612 3.797370 3.052180 2.186474 6 7 8 9 10 6 C 0.000000 7 H 1.092219 0.000000 8 H 1.097402 1.787734 0.000000 9 H 1.095202 1.779711 1.775357 0.000000 10 H 2.188195 2.469487 2.604522 3.080997 0.000000 11 H 2.757651 3.776801 3.031913 2.607648 3.058459 12 H 4.689357 5.584360 4.775816 4.946541 3.720403 13 H 2.692683 3.660075 2.392690 3.135007 2.524693 14 O 3.419126 4.293261 2.652622 3.900143 3.533932 15 C 4.486224 5.454468 3.760786 4.717496 4.732535 16 H 4.952675 5.869692 4.094396 5.096109 5.539442 17 C 5.744377 6.676238 5.063644 6.086333 5.500532 18 H 5.742044 6.668586 5.226715 6.131942 5.138810 19 H 6.618374 7.594179 5.944763 6.836769 6.504044 20 H 6.102207 6.928714 5.316351 6.582482 5.757909 21 H 4.494142 5.550456 3.968959 4.498538 4.877283 22 Cl 2.904959 2.984949 3.919865 3.064582 2.490882 11 12 13 14 15 11 H 0.000000 12 H 2.545658 0.000000 13 H 1.846364 2.534224 0.000000 14 O 3.103033 3.565914 1.447451 0.000000 15 C 3.484011 3.704940 2.300750 1.374928 0.000000 16 H 4.273849 4.797923 3.206711 2.074800 1.117960 17 C 4.496231 3.779552 3.236892 2.432905 1.542125 18 H 4.239016 2.951664 3.073206 2.719848 2.176776 19 H 5.134748 4.392944 4.138028 3.384560 2.211213 20 H 5.273534 4.536371 3.756230 2.702364 2.179489 21 H 2.907469 3.336146 2.361148 2.086221 1.120218 22 Cl 3.318342 4.556815 4.100973 5.407232 6.345240 16 17 18 19 20 16 H 0.000000 17 C 2.154394 0.000000 18 H 3.073319 1.097564 0.000000 19 H 2.484007 1.100317 1.781075 0.000000 20 H 2.524898 1.098423 1.771956 1.781322 0.000000 21 H 1.764517 2.152643 2.505613 2.492986 3.075769 22 Cl 7.126933 7.266360 6.838001 8.112633 7.777836 21 22 21 H 0.000000 22 Cl 6.079990 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163460 1.936980 0.076708 2 1 0 1.014955 2.509614 -0.316007 3 1 0 0.158345 2.059368 1.167756 4 6 0 0.224106 0.462877 -0.310419 5 6 0 1.207315 -0.366643 0.348617 6 6 0 1.240513 -1.831478 -0.007314 7 1 0 2.002738 -2.377978 0.552412 8 1 0 0.249241 -2.235281 0.234792 9 1 0 1.415159 -1.976251 -1.078765 10 1 0 1.310186 -0.170166 1.415143 11 1 0 0.218243 0.318136 -1.399709 12 1 0 -0.752328 2.402730 -0.307540 13 1 0 -0.822722 -0.102827 0.065980 14 8 0 -2.009081 -0.855371 0.414326 15 6 0 -3.026749 -0.518609 -0.446703 16 1 0 -3.637982 -1.405120 -0.747247 17 6 0 -3.997926 0.520572 0.149173 18 1 0 -3.457631 1.446454 0.384695 19 1 0 -4.823236 0.767565 -0.535337 20 1 0 -4.429825 0.141041 1.085097 21 1 0 -2.659029 -0.099399 -1.418266 22 17 0 3.260130 0.255464 -0.075175 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0578777 0.5753437 0.5030838 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.6503000147 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999003 -0.038685 -0.001144 -0.022271 Ang= -5.12 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9261147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1486 362. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 9.22D-15 for 1346 1290. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -772.563836044 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364614. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.18D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.52D+01 1.38D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.09D-01 1.14D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.13D-03 3.66D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.49D-07 9.69D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.55D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.71D-13 5.83D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 2.22D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 133.41 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530960 0.000280943 0.000122450 2 1 0.000236304 0.000642431 -0.000026217 3 1 0.000024165 0.000072768 0.000022276 4 6 0.000233185 0.000206513 -0.000051174 5 6 0.000110072 0.000045377 -0.000225283 6 6 -0.000113200 -0.000777409 0.000711099 7 1 0.000145189 0.000055019 0.000052948 8 1 -0.000589506 -0.000306816 -0.000860482 9 1 0.000151406 -0.000070256 -0.000548293 10 1 0.000130742 0.000270033 -0.000300629 11 1 0.000408514 0.000254930 0.000097279 12 1 0.000102253 0.000019241 0.000048905 13 1 -0.000398901 0.000320506 -0.000074269 14 8 0.000075085 -0.000293870 -0.000562620 15 6 0.001147782 0.001070732 0.001077903 16 1 -0.000220973 0.000014483 -0.000116034 17 6 -0.000944950 -0.000101122 -0.000602472 18 1 0.000296725 -0.000549093 -0.000062697 19 1 0.000039457 -0.000148873 0.000003274 20 1 -0.000018058 -0.000006209 0.000312610 21 1 -0.000152578 -0.000164945 -0.000297039 22 17 -0.000131754 -0.000834384 0.001278466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278466 RMS 0.000439415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001910086 RMS 0.000534247 Search for a saddle point. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03203 -0.00411 0.00169 0.00284 0.00303 Eigenvalues --- 0.00358 0.00634 0.01651 0.01806 0.02454 Eigenvalues --- 0.03625 0.03924 0.04353 0.04529 0.04641 Eigenvalues --- 0.04672 0.04683 0.04822 0.05351 0.05427 Eigenvalues --- 0.05977 0.06007 0.06509 0.06968 0.08755 Eigenvalues --- 0.09665 0.10620 0.11753 0.12108 0.12247 Eigenvalues --- 0.12366 0.12665 0.13052 0.13327 0.14824 Eigenvalues --- 0.15255 0.15807 0.16316 0.16589 0.18537 Eigenvalues --- 0.19666 0.23360 0.26079 0.26942 0.27648 Eigenvalues --- 0.29735 0.30844 0.32858 0.32979 0.33051 Eigenvalues --- 0.33090 0.33262 0.33787 0.33933 0.34241 Eigenvalues --- 0.34292 0.35060 0.35297 0.38126 0.41745 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67042 0.53372 0.34880 -0.12673 0.10991 D11 A38 A17 D27 A18 1 -0.09504 0.09016 -0.08206 0.07616 -0.07464 RFO step: Lambda0=9.643179680D-07 Lambda=-4.53698244D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14225089 RMS(Int)= 0.04090574 Iteration 2 RMS(Cart)= 0.13226703 RMS(Int)= 0.00823122 Iteration 3 RMS(Cart)= 0.02666509 RMS(Int)= 0.00018145 Iteration 4 RMS(Cart)= 0.00032602 RMS(Int)= 0.00004602 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07627 -0.00013 0.00000 -0.00007 -0.00007 2.07620 R2 2.07474 0.00001 0.00000 0.00049 0.00049 2.07522 R3 2.88239 -0.00089 0.00000 -0.00460 -0.00460 2.87779 R4 2.07288 -0.00008 0.00000 0.00003 0.00003 2.07291 R5 2.73138 -0.00151 0.00000 -0.00267 -0.00267 2.72871 R6 2.07658 -0.00038 0.00000 -0.00049 -0.00049 2.07609 R7 2.35841 0.00032 0.00000 -0.00674 -0.00674 2.35167 R8 2.84937 -0.00052 0.00000 -0.00223 -0.00223 2.84714 R9 2.05856 0.00019 0.00000 0.00036 0.00036 2.05892 R10 4.13184 0.00113 0.00000 0.01825 0.01825 4.15008 R11 2.06400 0.00013 0.00000 0.00047 0.00047 2.06447 R12 2.07379 0.00093 0.00000 0.00428 0.00428 2.07807 R13 2.06963 -0.00036 0.00000 -0.00088 -0.00088 2.06875 R14 2.73529 0.00020 0.00000 0.01387 0.01387 2.74916 R15 2.59824 -0.00028 0.00000 0.00194 0.00194 2.60018 R16 2.11264 0.00022 0.00000 0.00104 0.00104 2.11368 R17 2.91419 0.00054 0.00000 -0.00144 -0.00144 2.91275 R18 2.11690 -0.00006 0.00000 -0.00028 -0.00028 2.11662 R19 2.07410 0.00039 0.00000 0.00266 0.00266 2.07675 R20 2.07930 0.00007 0.00000 -0.00113 -0.00113 2.07817 R21 2.07572 -0.00025 0.00000 -0.00081 -0.00081 2.07491 A1 1.87623 0.00009 0.00000 -0.00058 -0.00058 1.87565 A2 1.96293 -0.00062 0.00000 0.00017 0.00017 1.96310 A3 1.87603 0.00032 0.00000 0.00074 0.00074 1.87678 A4 1.93921 -0.00006 0.00000 0.00003 0.00003 1.93924 A5 1.87223 -0.00002 0.00000 -0.00026 -0.00026 1.87197 A6 1.93332 0.00032 0.00000 -0.00011 -0.00011 1.93321 A7 2.05553 -0.00064 0.00000 0.01804 0.01801 2.07354 A8 1.95916 0.00047 0.00000 0.00319 0.00332 1.96248 A9 1.90516 0.00038 0.00000 0.00716 0.00712 1.91229 A10 1.96061 -0.00034 0.00000 -0.01885 -0.01892 1.94169 A11 1.74459 0.00041 0.00000 -0.00422 -0.00440 1.74019 A12 1.80779 -0.00020 0.00000 -0.00824 -0.00834 1.79946 A13 2.05431 -0.00159 0.00000 -0.02750 -0.02754 2.02677 A14 1.99011 0.00105 0.00000 0.01633 0.01639 2.00651 A15 1.96816 -0.00124 0.00000 -0.00576 -0.00580 1.96236 A16 1.98696 0.00023 0.00000 0.00882 0.00887 1.99583 A17 1.78236 0.00191 0.00000 0.01082 0.01061 1.79297 A18 1.62060 0.00001 0.00000 0.00313 0.00309 1.62369 A19 1.96112 -0.00008 0.00000 0.00763 0.00763 1.96875 A20 1.86033 -0.00006 0.00000 -0.01188 -0.01191 1.84842 A21 1.94214 0.00023 0.00000 -0.00203 -0.00208 1.94007 A22 1.91050 0.00020 0.00000 0.01141 0.01144 1.92193 A23 1.90067 0.00007 0.00000 0.00252 0.00251 1.90318 A24 1.88729 -0.00038 0.00000 -0.00821 -0.00830 1.87899 A25 1.90561 -0.00013 0.00000 -0.02778 -0.02778 1.87783 A26 1.95930 -0.00059 0.00000 -0.00501 -0.00498 1.95432 A27 1.97056 0.00182 0.00000 0.02160 0.02159 1.99215 A28 1.97341 -0.00024 0.00000 -0.00395 -0.00400 1.96942 A29 1.86911 -0.00062 0.00000 -0.00899 -0.00898 1.86013 A30 1.81632 0.00007 0.00000 -0.00253 -0.00258 1.81374 A31 1.86468 -0.00062 0.00000 -0.00328 -0.00332 1.86136 A32 1.91916 0.00068 0.00000 0.01228 0.01228 1.93144 A33 1.96411 0.00008 0.00000 -0.00465 -0.00465 1.95946 A34 1.92200 -0.00019 0.00000 -0.00126 -0.00127 1.92073 A35 1.88953 -0.00037 0.00000 -0.00416 -0.00415 1.88539 A36 1.87779 -0.00027 0.00000 -0.00486 -0.00487 1.87292 A37 1.88884 0.00005 0.00000 0.00240 0.00239 1.89123 A38 3.07894 0.00019 0.00000 -0.00491 -0.00493 3.07401 A39 3.21348 0.00016 0.00000 0.00956 0.00955 3.22303 D1 1.26882 -0.00065 0.00000 0.00345 0.00343 1.27226 D2 -1.04908 0.00003 0.00000 0.01011 0.01009 -1.03900 D3 -3.04309 -0.00023 0.00000 0.01402 0.01406 -3.02904 D4 -0.83537 -0.00030 0.00000 0.00406 0.00405 -0.83133 D5 3.12990 0.00038 0.00000 0.01072 0.01070 3.14060 D6 1.13590 0.00012 0.00000 0.01463 0.01467 1.15057 D7 -2.91458 -0.00044 0.00000 0.00444 0.00442 -2.91015 D8 1.05070 0.00023 0.00000 0.01110 0.01108 1.06178 D9 -0.94331 -0.00002 0.00000 0.01501 0.01505 -0.92826 D10 3.11270 0.00008 0.00000 0.00867 0.00862 3.12132 D11 0.71777 0.00032 0.00000 0.00715 0.00718 0.72495 D12 -1.10178 0.00044 0.00000 -0.00233 -0.00225 -1.10402 D13 -0.85322 -0.00023 0.00000 0.01178 0.01164 -0.84158 D14 3.03503 0.00001 0.00000 0.01026 0.01021 3.04524 D15 1.21549 0.00013 0.00000 0.00078 0.00078 1.21627 D16 1.05371 -0.00037 0.00000 -0.00584 -0.00587 1.04784 D17 -1.34122 -0.00012 0.00000 -0.00736 -0.00731 -1.34853 D18 3.12242 -0.00000 0.00000 -0.01684 -0.01673 3.10568 D19 1.30780 0.00102 0.00000 0.41995 0.41990 1.72770 D20 -2.79359 0.00077 0.00000 0.44445 0.44442 -2.34917 D21 -0.78318 0.00050 0.00000 0.41941 0.41949 -0.36369 D22 -3.12464 -0.00034 0.00000 0.01148 0.01146 -3.11317 D23 -1.03195 -0.00018 0.00000 0.02223 0.02218 -1.00977 D24 1.02193 -0.00054 0.00000 0.00418 0.00418 1.02612 D25 -0.72841 -0.00024 0.00000 0.01612 0.01611 -0.71230 D26 1.36428 -0.00008 0.00000 0.02687 0.02682 1.39110 D27 -2.86503 -0.00044 0.00000 0.00882 0.00883 -2.85620 D28 0.99356 0.00075 0.00000 0.02734 0.02739 1.02096 D29 3.08625 0.00091 0.00000 0.03810 0.03811 3.12436 D30 -1.14305 0.00055 0.00000 0.02005 0.02011 -1.12294 D31 2.44637 -0.00032 0.00000 -0.05214 -0.05214 2.39423 D32 -1.72186 -0.00023 0.00000 -0.05179 -0.05179 -1.77364 D33 0.39783 0.00015 0.00000 -0.04274 -0.04275 0.35509 D34 1.05775 0.00016 0.00000 0.01345 0.01347 1.07122 D35 -3.11754 0.00021 0.00000 0.01363 0.01364 -3.10390 D36 -1.00855 0.00019 0.00000 0.01266 0.01268 -0.99587 D37 -3.06007 0.00016 0.00000 0.01482 0.01481 -3.04526 D38 -0.95218 0.00022 0.00000 0.01500 0.01498 -0.93720 D39 1.15682 0.00020 0.00000 0.01404 0.01402 1.17084 D40 -1.12235 -0.00030 0.00000 0.00651 0.00651 -1.11584 D41 0.98554 -0.00024 0.00000 0.00669 0.00668 0.99223 D42 3.09454 -0.00027 0.00000 0.00572 0.00572 3.10026 Item Value Threshold Converged? Maximum Force 0.001910 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.885208 0.001800 NO RMS Displacement 0.293740 0.001200 NO Predicted change in Energy=-2.305523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038463 0.034618 -0.059892 2 1 0 -0.101916 -0.140221 1.015662 3 1 0 1.110116 0.204583 -0.229099 4 6 0 -0.790139 1.204976 -0.572517 5 6 0 -0.389406 2.547329 -0.222440 6 6 0 -1.235828 3.660100 -0.783937 7 1 0 -0.868378 4.651520 -0.509059 8 1 0 -1.209984 3.536599 -1.876341 9 1 0 -2.278173 3.563948 -0.463446 10 1 0 0.683300 2.733070 -0.265861 11 1 0 -1.867292 1.057098 -0.414912 12 1 0 -0.230756 -0.891173 -0.583056 13 1 0 -0.693078 1.273386 -1.811291 14 8 0 -0.709414 1.426749 -3.257884 15 6 0 -1.864550 0.842993 -3.724941 16 1 0 -2.360853 1.466506 -4.509788 17 6 0 -1.660265 -0.556015 -4.338815 18 1 0 -1.264034 -1.254587 -3.588657 19 1 0 -2.595194 -0.977432 -4.735934 20 1 0 -0.929089 -0.505245 -5.156368 21 1 0 -2.648053 0.734174 -2.931948 22 17 0 -0.483018 2.912617 1.941073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098678 0.000000 3 H 1.098161 1.771255 0.000000 4 C 1.522860 2.192149 2.174785 0.000000 5 C 2.554057 2.972957 2.781559 1.443971 0.000000 6 C 3.910521 4.355084 4.213300 2.504191 1.506641 7 H 4.726510 5.086554 4.875251 3.448017 2.176967 8 H 4.137870 4.807338 4.381621 2.704199 2.094610 9 H 4.240970 4.543647 4.777108 2.791217 2.158480 10 H 2.782063 3.242633 2.564521 2.144792 1.089534 11 H 2.191668 2.568398 3.102623 1.098620 2.107601 12 H 1.096936 1.770996 1.767457 2.169530 3.460998 13 H 2.266516 3.215497 2.626249 1.244452 2.059027 14 O 3.567142 4.592129 3.738706 2.695718 3.251465 15 C 4.208029 5.152369 4.634341 3.350100 4.165132 16 H 5.254388 6.181826 5.653705 4.247075 4.841088 17 C 4.641520 5.592116 5.014308 4.247730 5.309460 18 H 3.976271 4.877713 4.364905 3.920603 5.152762 19 H 5.461297 6.324414 5.952986 5.035391 6.136861 20 H 5.215522 6.237901 5.379609 4.894471 5.826930 21 H 3.994428 4.778180 4.659366 3.039805 3.966163 22 Cl 3.543823 3.212701 3.818530 3.054259 2.196130 6 7 8 9 10 6 C 0.000000 7 H 1.092471 0.000000 8 H 1.099667 1.796999 0.000000 9 H 1.094734 1.781128 1.771453 0.000000 10 H 2.193362 2.479375 2.612246 3.082161 0.000000 11 H 2.703802 3.731832 2.952245 2.540763 3.055588 12 H 4.665255 5.579739 4.715574 4.904521 3.751166 13 H 2.654513 3.624684 2.322403 3.094493 2.532478 14 O 3.374224 4.240338 2.571128 3.851949 3.549413 15 C 4.120787 5.083221 3.331860 4.267555 4.693524 16 H 4.467606 5.327066 3.541868 4.558397 5.374194 17 C 5.531088 6.512492 4.797502 5.689850 5.735794 18 H 5.658745 6.672524 5.088262 5.832127 5.543870 19 H 6.242825 7.247998 5.520195 6.243299 6.670674 20 H 6.046680 6.942147 5.212867 6.356247 6.083053 21 H 3.894788 4.937939 3.322037 3.773319 4.711848 22 Cl 2.924232 3.029098 3.935795 3.070590 2.502617 11 12 13 14 15 11 H 0.000000 12 H 2.549957 0.000000 13 H 1.837235 2.531327 0.000000 14 O 3.091894 3.571636 1.454792 0.000000 15 C 3.316947 3.943102 2.284653 1.375955 0.000000 16 H 4.144783 5.051256 3.178153 2.072702 1.118512 17 C 4.247588 4.032562 3.266579 2.450282 1.541363 18 H 3.972463 3.198964 3.142557 2.758002 2.186101 19 H 4.831188 4.779582 4.151838 3.394242 2.206784 20 H 5.079620 4.642390 3.795888 2.717554 2.177572 21 H 2.655058 3.741974 2.317012 2.084277 1.120069 22 Cl 3.303004 4.572054 4.100176 5.411859 6.188351 16 17 18 19 20 16 H 0.000000 17 C 2.147242 0.000000 18 H 3.075035 1.098971 0.000000 19 H 2.465541 1.099721 1.779057 0.000000 20 H 2.521075 1.097993 1.769581 1.782030 0.000000 21 H 1.763058 2.149323 2.510368 2.487319 3.072302 22 Cl 6.872489 7.270097 6.968034 8.011004 7.890148 21 22 21 H 0.000000 22 Cl 5.760150 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315479 2.042627 0.219267 2 1 0 1.165396 2.549426 -0.258109 3 1 0 0.424893 2.167117 1.304850 4 6 0 0.229242 0.569753 -0.157969 5 6 0 1.192222 -0.349297 0.401557 6 6 0 1.034655 -1.795464 0.009459 7 1 0 1.772637 -2.445813 0.484771 8 1 0 0.020174 -2.083435 0.321177 9 1 0 1.096102 -1.919372 -1.076503 10 1 0 1.419823 -0.191747 1.455341 11 1 0 0.118245 0.419929 -1.240650 12 1 0 -0.596341 2.574506 -0.078993 13 1 0 -0.818703 0.082095 0.303185 14 8 0 -2.032832 -0.592268 0.736251 15 6 0 -2.898990 -0.616348 -0.332600 16 1 0 -3.406535 -1.607513 -0.437764 17 6 0 -4.015324 0.444223 -0.263397 18 1 0 -3.588379 1.456855 -0.257703 19 1 0 -4.711005 0.373013 -1.112128 20 1 0 -4.589384 0.326471 0.665138 21 1 0 -2.380935 -0.473301 -1.315306 22 17 0 3.246645 0.102174 -0.229719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9626237 0.5823159 0.5124085 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 443.3892801403 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.85D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999567 0.027284 0.000670 0.010977 Ang= 3.37 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9198003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1089 156. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1722 1721. Error on total polarization charges = 0.01131 SCF Done: E(RB3LYP) = -772.564356215 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364600. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.16D+02 1.18D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.68D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.26D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.18D-03 3.65D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.22D-07 1.07D-04. 31 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 5.85D-10 2.28D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.13D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.78D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.16D-15 Solved reduced A of dimension 365 with 69 vectors. Isotropic polarizability for W= 0.000000 132.43 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508918 0.000399209 0.000372845 2 1 0.000025879 0.000460986 -0.000112382 3 1 -0.000046491 -0.000049948 0.000089980 4 6 -0.000272527 0.000347454 -0.000058452 5 6 -0.000845676 0.000005303 -0.000395108 6 6 0.000195984 0.000161416 0.000235070 7 1 0.000162017 -0.000014751 -0.000207101 8 1 0.000793891 0.000610198 0.000103422 9 1 -0.000015181 0.000131400 0.000133012 10 1 -0.000106402 -0.000030744 0.000091861 11 1 0.000168362 -0.000993809 -0.000057030 12 1 -0.000014411 0.000095516 -0.000072557 13 1 -0.000369461 -0.000346382 0.000225523 14 8 -0.000631060 -0.002161814 -0.000930019 15 6 -0.001282190 0.002261580 0.000476287 16 1 -0.000109392 -0.000001808 0.000083707 17 6 0.001848557 -0.000526804 0.000406636 18 1 -0.000052311 0.000281415 0.000077198 19 1 -0.000094808 0.000130026 -0.000187902 20 1 -0.000089777 -0.000232799 -0.000392791 21 1 0.000030442 -0.000185404 -0.000244931 22 17 0.000195635 -0.000340242 0.000362735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261580 RMS 0.000577519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003242679 RMS 0.000743630 Search for a saddle point. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03162 0.00148 0.00192 0.00320 0.00327 Eigenvalues --- 0.00369 0.00810 0.01683 0.02179 0.02501 Eigenvalues --- 0.04046 0.04278 0.04367 0.04523 0.04556 Eigenvalues --- 0.04621 0.04708 0.05101 0.05191 0.05409 Eigenvalues --- 0.05514 0.06296 0.06374 0.08179 0.08655 Eigenvalues --- 0.09794 0.10652 0.11557 0.12152 0.12279 Eigenvalues --- 0.12397 0.12807 0.13011 0.13805 0.14372 Eigenvalues --- 0.15387 0.15735 0.16364 0.16857 0.18949 Eigenvalues --- 0.19912 0.23263 0.25986 0.26995 0.27708 Eigenvalues --- 0.30175 0.30827 0.32903 0.32936 0.33082 Eigenvalues --- 0.33110 0.33243 0.33390 0.33850 0.34268 Eigenvalues --- 0.34345 0.35027 0.35337 0.38610 0.41495 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 R5 1 -0.67565 0.52379 0.33386 0.12591 -0.12552 D13 D11 A17 D27 D16 1 0.12230 -0.09126 -0.08649 0.08157 0.07923 RFO step: Lambda0=1.284673311D-06 Lambda=-5.12458228D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08327407 RMS(Int)= 0.00241607 Iteration 2 RMS(Cart)= 0.00402423 RMS(Int)= 0.00002749 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00002717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07620 -0.00019 0.00000 -0.00074 -0.00074 2.07546 R2 2.07522 -0.00007 0.00000 -0.00028 -0.00028 2.07494 R3 2.87779 -0.00035 0.00000 0.00106 0.00106 2.87885 R4 2.07291 -0.00004 0.00000 -0.00039 -0.00039 2.07252 R5 2.72871 0.00067 0.00000 -0.00108 -0.00108 2.72763 R6 2.07609 -0.00004 0.00000 -0.00022 -0.00022 2.07587 R7 2.35167 0.00038 0.00000 0.00131 0.00131 2.35299 R8 2.84714 -0.00008 0.00000 -0.00405 -0.00405 2.84309 R9 2.05892 -0.00011 0.00000 -0.00007 -0.00007 2.05885 R10 4.15008 0.00029 0.00000 0.02155 0.02155 4.17164 R11 2.06447 -0.00001 0.00000 -0.00021 -0.00021 2.06426 R12 2.07807 -0.00015 0.00000 -0.00011 -0.00011 2.07796 R13 2.06875 0.00004 0.00000 0.00005 0.00005 2.06880 R14 2.74916 0.00066 0.00000 -0.00097 -0.00097 2.74819 R15 2.60018 -0.00101 0.00000 -0.00305 -0.00305 2.59713 R16 2.11368 -0.00001 0.00000 0.00015 0.00015 2.11384 R17 2.91275 0.00057 0.00000 0.00252 0.00252 2.91527 R18 2.11662 -0.00018 0.00000 -0.00053 -0.00053 2.11610 R19 2.07675 -0.00014 0.00000 -0.00078 -0.00078 2.07597 R20 2.07817 0.00010 0.00000 0.00082 0.00082 2.07900 R21 2.07491 0.00022 0.00000 0.00081 0.00081 2.07572 A1 1.87565 0.00005 0.00000 -0.00080 -0.00081 1.87484 A2 1.96310 -0.00050 0.00000 -0.00502 -0.00502 1.95807 A3 1.87678 0.00032 0.00000 0.00265 0.00265 1.87943 A4 1.93924 0.00018 0.00000 -0.00013 -0.00014 1.93910 A5 1.87197 -0.00000 0.00000 0.00083 0.00083 1.87280 A6 1.93321 -0.00002 0.00000 0.00272 0.00272 1.93593 A7 2.07354 -0.00272 0.00000 -0.01936 -0.01934 2.05419 A8 1.96248 0.00039 0.00000 -0.00278 -0.00277 1.95971 A9 1.91229 0.00009 0.00000 0.00694 0.00703 1.91932 A10 1.94169 0.00146 0.00000 0.01222 0.01213 1.95382 A11 1.74019 0.00178 0.00000 0.01121 0.01123 1.75143 A12 1.79946 -0.00063 0.00000 -0.00466 -0.00473 1.79472 A13 2.02677 0.00324 0.00000 0.02016 0.02016 2.04693 A14 2.00651 -0.00102 0.00000 -0.00618 -0.00622 2.00029 A15 1.96236 -0.00152 0.00000 -0.00891 -0.00898 1.95338 A16 1.99583 -0.00160 0.00000 -0.00652 -0.00653 1.98930 A17 1.79297 -0.00020 0.00000 0.00126 0.00129 1.79426 A18 1.62369 0.00039 0.00000 -0.00568 -0.00573 1.61796 A19 1.96875 -0.00020 0.00000 -0.00261 -0.00262 1.96613 A20 1.84842 -0.00001 0.00000 -0.00268 -0.00269 1.84572 A21 1.94007 0.00024 0.00000 0.00552 0.00552 1.94558 A22 1.92193 -0.00035 0.00000 -0.00527 -0.00529 1.91664 A23 1.90318 0.00001 0.00000 0.00195 0.00195 1.90513 A24 1.87899 0.00033 0.00000 0.00311 0.00310 1.88209 A25 1.87783 0.00158 0.00000 0.02604 0.02604 1.90387 A26 1.95432 0.00094 0.00000 0.00567 0.00567 1.95999 A27 1.99215 -0.00296 0.00000 -0.01618 -0.01618 1.97597 A28 1.96942 0.00107 0.00000 0.00465 0.00462 1.97404 A29 1.86013 0.00084 0.00000 0.00469 0.00470 1.86483 A30 1.81374 -0.00027 0.00000 0.00069 0.00067 1.81441 A31 1.86136 0.00062 0.00000 0.00189 0.00188 1.86324 A32 1.93144 -0.00037 0.00000 -0.00625 -0.00624 1.92520 A33 1.95946 -0.00020 0.00000 0.00295 0.00295 1.96241 A34 1.92073 0.00051 0.00000 0.00110 0.00110 1.92183 A35 1.88539 0.00026 0.00000 0.00245 0.00245 1.88784 A36 1.87292 0.00005 0.00000 0.00189 0.00189 1.87482 A37 1.89123 -0.00025 0.00000 -0.00209 -0.00209 1.88913 A38 3.07401 0.00043 0.00000 -0.00381 -0.00381 3.07021 A39 3.22303 0.00007 0.00000 -0.00808 -0.00808 3.21494 D1 1.27226 -0.00039 0.00000 -0.02420 -0.02416 1.24810 D2 -1.03900 -0.00021 0.00000 -0.01958 -0.01961 -1.05861 D3 -3.02904 0.00028 0.00000 -0.01651 -0.01651 -3.04555 D4 -0.83133 -0.00024 0.00000 -0.01960 -0.01956 -0.85089 D5 3.14060 -0.00006 0.00000 -0.01498 -0.01502 3.12559 D6 1.15057 0.00044 0.00000 -0.01191 -0.01191 1.13865 D7 -2.91015 -0.00033 0.00000 -0.02234 -0.02230 -2.93245 D8 1.06178 -0.00015 0.00000 -0.01771 -0.01775 1.04403 D9 -0.92826 0.00034 0.00000 -0.01464 -0.01465 -0.94291 D10 3.12132 -0.00019 0.00000 -0.01982 -0.01979 3.10152 D11 0.72495 -0.00025 0.00000 -0.02603 -0.02600 0.69895 D12 -1.10402 0.00072 0.00000 -0.01037 -0.01040 -1.11443 D13 -0.84158 -0.00081 0.00000 -0.03070 -0.03074 -0.87232 D14 3.04524 -0.00087 0.00000 -0.03691 -0.03695 3.00829 D15 1.21627 0.00011 0.00000 -0.02126 -0.02135 1.19492 D16 1.04784 -0.00023 0.00000 -0.02692 -0.02685 1.02099 D17 -1.34853 -0.00029 0.00000 -0.03312 -0.03306 -1.38159 D18 3.10568 0.00068 0.00000 -0.01747 -0.01746 3.08823 D19 1.72770 0.00049 0.00000 -0.06346 -0.06346 1.66424 D20 -2.34917 -0.00157 0.00000 -0.07862 -0.07861 -2.42778 D21 -0.36369 0.00035 0.00000 -0.06393 -0.06394 -0.42763 D22 -3.11317 -0.00007 0.00000 -0.01377 -0.01375 -3.12692 D23 -1.00977 -0.00062 0.00000 -0.02352 -0.02349 -1.03327 D24 1.02612 -0.00012 0.00000 -0.01854 -0.01852 1.00759 D25 -0.71230 0.00021 0.00000 -0.00755 -0.00755 -0.71985 D26 1.39110 -0.00034 0.00000 -0.01730 -0.01729 1.37381 D27 -2.85620 0.00017 0.00000 -0.01232 -0.01232 -2.86852 D28 1.02096 0.00007 0.00000 -0.01536 -0.01540 1.00556 D29 3.12436 -0.00048 0.00000 -0.02512 -0.02514 3.09922 D30 -1.12294 0.00003 0.00000 -0.02014 -0.02017 -1.14311 D31 2.39423 0.00034 0.00000 -0.04952 -0.04950 2.34473 D32 -1.77364 -0.00003 0.00000 -0.05099 -0.05099 -1.82463 D33 0.35509 -0.00066 0.00000 -0.05733 -0.05735 0.29774 D34 1.07122 0.00004 0.00000 -0.00692 -0.00691 1.06431 D35 -3.10390 -0.00002 0.00000 -0.00616 -0.00615 -3.11005 D36 -0.99587 -0.00011 0.00000 -0.00608 -0.00607 -1.00194 D37 -3.04526 -0.00010 0.00000 -0.00691 -0.00691 -3.05218 D38 -0.93720 -0.00016 0.00000 -0.00615 -0.00615 -0.94335 D39 1.17084 -0.00026 0.00000 -0.00607 -0.00607 1.16476 D40 -1.11584 0.00022 0.00000 -0.00330 -0.00330 -1.11914 D41 0.99223 0.00016 0.00000 -0.00254 -0.00254 0.98968 D42 3.10026 0.00006 0.00000 -0.00246 -0.00246 3.09780 Item Value Threshold Converged? Maximum Force 0.003243 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.316870 0.001800 NO RMS Displacement 0.083424 0.001200 NO Predicted change in Energy=-2.653068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006914 0.049589 -0.041641 2 1 0 -0.096330 -0.090342 1.042793 3 1 0 1.073779 0.199547 -0.253643 4 6 0 -0.823606 1.220147 -0.552365 5 6 0 -0.383417 2.552754 -0.215036 6 6 0 -1.180072 3.702866 -0.768300 7 1 0 -0.773074 4.674356 -0.478798 8 1 0 -1.142050 3.593670 -1.861813 9 1 0 -2.229667 3.647400 -0.462068 10 1 0 0.695263 2.699178 -0.259838 11 1 0 -1.897141 1.082532 -0.364497 12 1 0 -0.294041 -0.885985 -0.528408 13 1 0 -0.764921 1.273031 -1.795004 14 8 0 -0.812830 1.420740 -3.240969 15 6 0 -1.930236 0.780777 -3.721249 16 1 0 -2.487478 1.401539 -4.466493 17 6 0 -1.613032 -0.563975 -4.407492 18 1 0 -1.143968 -1.254908 -3.693758 19 1 0 -2.512075 -1.049855 -4.814908 20 1 0 -0.902661 -0.409508 -5.230926 21 1 0 -2.689520 0.566493 -2.926579 22 17 0 -0.447381 2.915544 1.961544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098288 0.000000 3 H 1.098013 1.770293 0.000000 4 C 1.523420 2.188799 2.175070 0.000000 5 C 2.539342 2.941174 2.768120 1.443398 0.000000 6 C 3.909400 4.340850 4.197375 2.517457 1.504500 7 H 4.710410 5.047333 4.846181 3.455362 2.173154 8 H 4.146523 4.806476 4.360754 2.729408 2.090671 9 H 4.257147 4.559216 4.779527 2.806548 2.160536 10 H 2.746226 3.178819 2.528135 2.140109 1.089494 11 H 2.190121 2.568855 3.101341 1.098503 2.115479 12 H 1.096729 1.772233 1.767712 2.171821 3.454144 13 H 2.273064 3.218523 2.628493 1.245147 2.068703 14 O 3.575995 4.598626 3.738278 2.696099 3.259160 15 C 4.222168 5.178625 4.624525 3.385189 4.222094 16 H 5.256337 6.188338 5.645834 4.256968 4.881317 17 C 4.696950 5.677176 5.005635 4.320682 5.366809 18 H 4.045268 4.988855 4.343757 4.012092 5.213274 19 H 5.508009 6.408522 5.935023 5.115967 6.218424 20 H 5.288363 6.333372 5.389862 4.954893 5.848398 21 H 3.982564 4.786647 4.630514 3.089627 4.076249 22 Cl 3.526022 3.162703 3.820683 3.055430 2.207535 6 7 8 9 10 6 C 0.000000 7 H 1.092360 0.000000 8 H 1.099610 1.793532 0.000000 9 H 1.094762 1.782297 1.773438 0.000000 10 H 2.186962 2.470888 2.596567 3.081434 0.000000 11 H 2.746525 3.765341 3.019591 2.588173 3.056969 12 H 4.679760 5.581158 4.750200 4.929770 3.728840 13 H 2.670313 3.647119 2.352032 3.091897 2.553971 14 O 3.384828 4.268160 2.594625 3.832458 3.577135 15 C 4.221524 5.197352 3.462817 4.350798 4.749197 16 H 4.547753 5.436196 3.660597 4.598454 5.432279 17 C 5.624688 6.601536 4.897787 5.803644 5.760159 18 H 5.756660 6.754976 5.183120 5.971196 5.550619 19 H 6.382604 7.388679 5.670984 6.410240 6.714978 20 H 6.074835 6.960258 5.237715 6.400113 6.076924 21 H 4.095539 5.151595 3.562609 3.972060 4.807974 22 Cl 2.934069 3.025685 3.944678 3.096135 2.507387 11 12 13 14 15 11 H 0.000000 12 H 2.543984 0.000000 13 H 1.834275 2.547026 0.000000 14 O 3.092606 3.598348 1.454280 0.000000 15 C 3.370451 3.955941 2.304495 1.374343 0.000000 16 H 4.156518 5.054943 3.181285 2.075265 1.118594 17 C 4.374645 4.109833 3.304388 2.437251 1.542695 18 H 4.137013 3.298169 3.184245 2.733818 2.182427 19 H 4.973066 4.829142 4.191440 3.386526 2.210394 20 H 5.186262 4.765620 3.828247 2.705144 2.179866 21 H 2.731012 3.687715 2.341739 2.085796 1.119790 22 Cl 3.297302 4.546976 4.112217 5.425323 6.249018 16 17 18 19 20 16 H 0.000000 17 C 2.152065 0.000000 18 H 3.075524 1.098557 0.000000 19 H 2.476153 1.100157 1.780658 0.000000 20 H 2.525053 1.098422 1.770824 1.781383 0.000000 21 H 1.763365 2.151718 2.508944 2.491958 3.074973 22 Cl 6.911864 7.350538 7.061185 8.118353 7.936931 21 22 21 H 0.000000 22 Cl 5.868473 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328856 2.023721 0.213001 2 1 0 1.204935 2.520098 -0.225556 3 1 0 0.398725 2.136110 1.303011 4 6 0 0.241687 0.555120 -0.182499 5 6 0 1.200464 -0.354134 0.398363 6 6 0 1.072932 -1.810439 0.042789 7 1 0 1.825733 -2.430955 0.534217 8 1 0 0.068248 -2.111506 0.373106 9 1 0 1.130517 -1.965267 -1.039439 10 1 0 1.418265 -0.172635 1.450322 11 1 0 0.154749 0.420877 -1.269297 12 1 0 -0.563100 2.571193 -0.114875 13 1 0 -0.819864 0.062503 0.242742 14 8 0 -2.038258 -0.621463 0.646026 15 6 0 -2.941544 -0.577998 -0.388867 16 1 0 -3.426808 -1.569330 -0.570609 17 6 0 -4.077439 0.440956 -0.162183 18 1 0 -3.666423 1.455353 -0.067890 19 1 0 -4.810019 0.442641 -0.982956 20 1 0 -4.608352 0.213129 0.772032 21 1 0 -2.470898 -0.323272 -1.372501 22 17 0 3.265919 0.121142 -0.219067 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0089507 0.5719612 0.5037077 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.0660080663 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999980 -0.006249 -0.000509 -0.000758 Ang= -0.72 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9145548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1396 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1736. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1508 355. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -772.564554349 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.23D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.77D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.37D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.69D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.50D-07 8.68D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.24D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.40D-13 5.61D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.99D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.51 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002243 -0.000044698 -0.000006890 2 1 -0.000027604 0.000042783 -0.000003830 3 1 -0.000009417 -0.000031613 -0.000012654 4 6 -0.000037015 0.000014277 0.000074596 5 6 0.000001145 -0.000050641 -0.000007118 6 6 -0.000038183 0.000018210 -0.000026602 7 1 0.000015782 -0.000002804 0.000009625 8 1 -0.000159399 0.000042179 0.000019063 9 1 0.000022821 0.000013242 -0.000007851 10 1 -0.000003468 -0.000008675 0.000018340 11 1 0.000017664 -0.000045254 -0.000024787 12 1 -0.000001968 -0.000016062 -0.000026916 13 1 -0.000033138 0.000024732 -0.000025597 14 8 0.000432035 0.000046237 -0.000134551 15 6 0.000028554 0.000099592 0.000010611 16 1 -0.000040261 0.000024539 0.000003205 17 6 0.000098868 -0.000131226 0.000019650 18 1 -0.000056220 0.000060402 -0.000024619 19 1 -0.000008964 -0.000004119 -0.000012420 20 1 -0.000205516 -0.000055213 0.000144537 21 1 -0.000028089 0.000034806 0.000005559 22 17 0.000030130 -0.000030692 0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432035 RMS 0.000075751 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952291 RMS 0.000153808 Search for a saddle point. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03172 0.00137 0.00175 0.00318 0.00336 Eigenvalues --- 0.00596 0.00920 0.01633 0.02177 0.02576 Eigenvalues --- 0.03948 0.04274 0.04297 0.04515 0.04607 Eigenvalues --- 0.04635 0.04684 0.05071 0.05185 0.05352 Eigenvalues --- 0.05478 0.06236 0.06397 0.07660 0.08753 Eigenvalues --- 0.09662 0.10634 0.11674 0.12200 0.12222 Eigenvalues --- 0.12347 0.12747 0.13078 0.13518 0.14501 Eigenvalues --- 0.15329 0.15700 0.16369 0.16738 0.18969 Eigenvalues --- 0.19651 0.23822 0.25952 0.27038 0.27740 Eigenvalues --- 0.30132 0.31018 0.32973 0.33021 0.33047 Eigenvalues --- 0.33149 0.33287 0.33445 0.33913 0.34278 Eigenvalues --- 0.34378 0.35044 0.35355 0.38620 0.42003 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67829 0.52662 0.33557 -0.12506 0.12015 A38 D11 A17 D27 A18 1 0.11255 -0.08910 -0.08308 0.07777 -0.07280 RFO step: Lambda0=7.017155349D-07 Lambda=-1.17037344D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08120101 RMS(Int)= 0.00307452 Iteration 2 RMS(Cart)= 0.00509857 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07546 -0.00001 0.00000 -0.00006 -0.00006 2.07541 R2 2.07494 -0.00000 0.00000 0.00001 0.00001 2.07495 R3 2.87885 0.00000 0.00000 -0.00008 -0.00008 2.87877 R4 2.07252 0.00002 0.00000 0.00025 0.00025 2.07277 R5 2.72763 -0.00007 0.00000 -0.00009 -0.00009 2.72754 R6 2.07587 -0.00002 0.00000 0.00001 0.00001 2.07588 R7 2.35299 0.00002 0.00000 -0.00229 -0.00229 2.35070 R8 2.84309 0.00016 0.00000 0.00054 0.00054 2.84363 R9 2.05885 -0.00001 0.00000 -0.00010 -0.00010 2.05875 R10 4.17164 0.00000 0.00000 -0.00322 -0.00322 4.16842 R11 2.06426 0.00000 0.00000 -0.00002 -0.00002 2.06424 R12 2.07796 -0.00003 0.00000 -0.00011 -0.00011 2.07785 R13 2.06880 -0.00001 0.00000 -0.00004 -0.00004 2.06876 R14 2.74819 -0.00002 0.00000 0.00697 0.00697 2.75516 R15 2.59713 0.00009 0.00000 -0.00035 -0.00035 2.59679 R16 2.11384 0.00003 0.00000 -0.00068 -0.00068 2.11315 R17 2.91527 0.00003 0.00000 0.00112 0.00112 2.91639 R18 2.11610 0.00002 0.00000 0.00039 0.00039 2.11649 R19 2.07597 -0.00007 0.00000 -0.00001 -0.00001 2.07596 R20 2.07900 0.00001 0.00000 0.00008 0.00008 2.07907 R21 2.07572 -0.00025 0.00000 -0.00042 -0.00042 2.07530 A1 1.87484 0.00002 0.00000 0.00050 0.00050 1.87534 A2 1.95807 -0.00007 0.00000 -0.00035 -0.00035 1.95773 A3 1.87943 0.00004 0.00000 0.00059 0.00059 1.88002 A4 1.93910 0.00003 0.00000 0.00038 0.00038 1.93948 A5 1.87280 -0.00002 0.00000 -0.00017 -0.00017 1.87263 A6 1.93593 0.00001 0.00000 -0.00091 -0.00091 1.93502 A7 2.05419 0.00016 0.00000 0.00128 0.00129 2.05549 A8 1.95971 0.00001 0.00000 -0.00077 -0.00077 1.95894 A9 1.91932 -0.00021 0.00000 -0.00551 -0.00552 1.91381 A10 1.95382 -0.00015 0.00000 0.00020 0.00019 1.95401 A11 1.75143 0.00009 0.00000 0.00241 0.00241 1.75384 A12 1.79472 0.00009 0.00000 0.00255 0.00255 1.79727 A13 2.04693 -0.00009 0.00000 -0.00004 -0.00004 2.04689 A14 2.00029 0.00001 0.00000 -0.00011 -0.00011 2.00018 A15 1.95338 0.00001 0.00000 0.00023 0.00023 1.95361 A16 1.98930 0.00012 0.00000 -0.00011 -0.00011 1.98919 A17 1.79426 -0.00001 0.00000 0.00010 0.00010 1.79436 A18 1.61796 -0.00002 0.00000 0.00002 0.00002 1.61798 A19 1.96613 -0.00003 0.00000 -0.00058 -0.00058 1.96554 A20 1.84572 0.00020 0.00000 0.00196 0.00196 1.84768 A21 1.94558 -0.00003 0.00000 -0.00014 -0.00014 1.94544 A22 1.91664 -0.00003 0.00000 -0.00132 -0.00132 1.91532 A23 1.90513 0.00000 0.00000 -0.00021 -0.00021 1.90492 A24 1.88209 -0.00011 0.00000 0.00035 0.00035 1.88244 A25 1.90387 -0.00095 0.00000 -0.00982 -0.00982 1.89405 A26 1.95999 -0.00008 0.00000 -0.00313 -0.00313 1.95686 A27 1.97597 0.00029 0.00000 0.00258 0.00258 1.97855 A28 1.97404 -0.00011 0.00000 0.00132 0.00132 1.97536 A29 1.86483 0.00005 0.00000 0.00135 0.00135 1.86618 A30 1.81441 -0.00000 0.00000 0.00025 0.00026 1.81467 A31 1.86324 -0.00018 0.00000 -0.00254 -0.00254 1.86070 A32 1.92520 -0.00004 0.00000 -0.00046 -0.00046 1.92474 A33 1.96241 0.00001 0.00000 0.00027 0.00027 1.96268 A34 1.92183 0.00005 0.00000 0.00091 0.00091 1.92274 A35 1.88784 0.00001 0.00000 -0.00062 -0.00062 1.88722 A36 1.87482 0.00002 0.00000 -0.00012 -0.00012 1.87470 A37 1.88913 -0.00004 0.00000 -0.00002 -0.00002 1.88912 A38 3.07021 0.00074 0.00000 0.00977 0.00977 3.07998 A39 3.21494 0.00002 0.00000 -0.00266 -0.00266 3.21228 D1 1.24810 -0.00004 0.00000 0.00482 0.00482 1.25292 D2 -1.05861 0.00001 0.00000 0.00402 0.00403 -1.05459 D3 -3.04555 0.00002 0.00000 0.00470 0.00469 -3.04085 D4 -0.85089 -0.00004 0.00000 0.00416 0.00415 -0.84674 D5 3.12559 0.00001 0.00000 0.00335 0.00336 3.12894 D6 1.13865 0.00002 0.00000 0.00403 0.00403 1.14268 D7 -2.93245 -0.00004 0.00000 0.00471 0.00471 -2.92774 D8 1.04403 0.00001 0.00000 0.00391 0.00392 1.04794 D9 -0.94291 0.00003 0.00000 0.00458 0.00458 -0.93832 D10 3.10152 0.00009 0.00000 0.00517 0.00517 3.10669 D11 0.69895 0.00000 0.00000 0.00555 0.00555 0.70450 D12 -1.11443 0.00002 0.00000 0.00546 0.00546 -1.10897 D13 -0.87232 0.00011 0.00000 0.00553 0.00553 -0.86678 D14 3.00829 0.00002 0.00000 0.00592 0.00592 3.01421 D15 1.19492 0.00004 0.00000 0.00582 0.00582 1.20074 D16 1.02099 0.00021 0.00000 0.00964 0.00964 1.03063 D17 -1.38159 0.00012 0.00000 0.01003 0.01003 -1.37156 D18 3.08823 0.00013 0.00000 0.00993 0.00993 3.09815 D19 1.66424 0.00014 0.00000 0.04356 0.04357 1.70781 D20 -2.42778 0.00033 0.00000 0.04378 0.04375 -2.38402 D21 -0.42763 0.00033 0.00000 0.04694 0.04696 -0.38067 D22 -3.12692 -0.00005 0.00000 -0.00405 -0.00405 -3.13097 D23 -1.03327 0.00003 0.00000 -0.00473 -0.00473 -1.03799 D24 1.00759 -0.00000 0.00000 -0.00323 -0.00323 1.00436 D25 -0.71985 -0.00000 0.00000 -0.00443 -0.00443 -0.72428 D26 1.37381 0.00007 0.00000 -0.00511 -0.00511 1.36870 D27 -2.86852 0.00004 0.00000 -0.00361 -0.00361 -2.87213 D28 1.00556 0.00000 0.00000 -0.00440 -0.00440 1.00116 D29 3.09922 0.00008 0.00000 -0.00508 -0.00508 3.09414 D30 -1.14311 0.00005 0.00000 -0.00358 -0.00358 -1.14669 D31 2.34473 0.00007 0.00000 0.09992 0.09992 2.44465 D32 -1.82463 0.00029 0.00000 0.10125 0.10125 -1.72338 D33 0.29774 0.00020 0.00000 0.10086 0.10086 0.39859 D34 1.06431 -0.00006 0.00000 0.00477 0.00477 1.06908 D35 -3.11005 -0.00008 0.00000 0.00385 0.00385 -3.10621 D36 -1.00194 -0.00009 0.00000 0.00464 0.00464 -0.99730 D37 -3.05218 0.00007 0.00000 0.00347 0.00347 -3.04871 D38 -0.94335 0.00005 0.00000 0.00254 0.00254 -0.94081 D39 1.16476 0.00004 0.00000 0.00334 0.00334 1.16810 D40 -1.11914 0.00001 0.00000 0.00323 0.00323 -1.11591 D41 0.98968 -0.00000 0.00000 0.00231 0.00231 0.99199 D42 3.09780 -0.00001 0.00000 0.00310 0.00310 3.10090 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.318158 0.001800 NO RMS Displacement 0.083577 0.001200 NO Predicted change in Energy=-6.036894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038327 0.045325 -0.091011 2 1 0 -0.075073 -0.121330 0.988589 3 1 0 1.104510 0.219920 -0.287008 4 6 0 -0.808770 1.211211 -0.584792 5 6 0 -0.396581 2.544864 -0.217739 6 6 0 -1.214578 3.690448 -0.749621 7 1 0 -0.830069 4.663116 -0.434511 8 1 0 -1.167952 3.609889 -1.845226 9 1 0 -2.264429 3.605599 -0.451174 10 1 0 0.679013 2.713770 -0.255845 11 1 0 -1.881058 1.049752 -0.409139 12 1 0 -0.239456 -0.883973 -0.603208 13 1 0 -0.736822 1.285111 -1.824446 14 8 0 -0.764495 1.442258 -3.273657 15 6 0 -1.897984 0.834147 -3.757101 16 1 0 -2.376754 1.426162 -4.576090 17 6 0 -1.641998 -0.581240 -4.316467 18 1 0 -1.257728 -1.239536 -3.525396 19 1 0 -2.551793 -1.039891 -4.731613 20 1 0 -0.883494 -0.543338 -5.109740 21 1 0 -2.706192 0.733244 -2.988327 22 17 0 -0.474164 2.860083 1.964075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098257 0.000000 3 H 1.098018 1.770598 0.000000 4 C 1.523379 2.188493 2.175309 0.000000 5 C 2.540257 2.944008 2.768291 1.443350 0.000000 6 C 3.910302 4.341600 4.199612 2.517631 1.504786 7 H 4.711274 5.048381 4.848334 3.455241 2.172992 8 H 4.151927 4.811120 4.368525 2.733379 2.092368 9 H 4.255345 4.555897 4.779072 2.805334 2.160673 10 H 2.749227 3.186699 2.530080 2.139950 1.089442 11 H 2.189548 2.566448 3.101153 1.098510 2.115577 12 H 1.096861 1.772700 1.767712 2.171232 3.454012 13 H 2.267757 3.213900 2.624662 1.243937 2.069843 14 O 3.567237 4.592042 3.729257 2.699137 3.269516 15 C 4.220398 5.172766 4.629664 3.375220 4.208069 16 H 5.277809 6.217565 5.654241 4.293628 4.916076 17 C 4.590267 5.550710 4.941832 4.222860 5.303127 18 H 3.889167 4.798449 4.265833 3.854202 5.099397 19 H 5.424168 6.300683 5.891535 5.030081 6.153898 20 H 5.136528 6.166137 5.271951 4.853780 5.805665 21 H 4.049699 4.844475 4.699157 3.099298 4.036388 22 Cl 3.522626 3.162225 3.811830 3.054090 2.205832 6 7 8 9 10 6 C 0.000000 7 H 1.092348 0.000000 8 H 1.099551 1.792643 0.000000 9 H 1.094741 1.782135 1.773601 0.000000 10 H 2.187099 2.471680 2.596235 3.081779 0.000000 11 H 2.744704 3.763193 3.020789 2.584782 3.057191 12 H 4.679490 5.580992 4.753893 4.927463 3.729343 13 H 2.677526 3.653975 2.364508 3.099053 2.550718 14 O 3.409939 4.294063 2.627130 3.859567 3.578777 15 C 4.203621 5.180835 3.448617 4.329478 4.736316 16 H 4.595597 5.479306 3.699661 4.666637 5.446114 17 C 5.581433 6.575111 4.888488 5.732149 5.721261 18 H 5.657873 6.676658 5.133025 5.825772 5.483571 19 H 6.326176 7.345319 5.645059 6.323394 6.675370 20 H 6.086476 6.997699 5.290299 6.389280 6.050659 21 H 3.997721 5.048337 3.456580 3.857813 4.780016 22 Cl 2.932894 3.021723 3.943897 3.097463 2.505847 11 12 13 14 15 11 H 0.000000 12 H 2.543975 0.000000 13 H 1.835147 2.538448 0.000000 14 O 3.099394 3.580267 1.457969 0.000000 15 C 3.354941 3.955969 2.299309 1.374160 0.000000 16 H 4.213180 5.068388 3.206372 2.072672 1.118233 17 C 4.240814 3.980837 3.242341 2.439674 1.543288 18 H 3.916687 3.114881 3.088432 2.738370 2.182607 19 H 4.847709 4.734442 4.141422 3.388382 2.211144 20 H 5.062482 4.565046 3.762698 2.707019 2.180891 21 H 2.726396 3.793279 2.353209 2.086697 1.119998 22 Cl 3.299817 4.545766 4.111255 5.434000 6.234063 16 17 18 19 20 16 H 0.000000 17 C 2.153354 0.000000 18 H 3.076056 1.098549 0.000000 19 H 2.477143 1.100197 1.780287 0.000000 20 H 2.528544 1.098202 1.770562 1.781226 0.000000 21 H 1.763422 2.150426 2.505664 2.491363 3.074456 22 Cl 6.960585 7.256153 6.896023 8.022380 7.860642 21 22 21 H 0.000000 22 Cl 5.833668 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304351 2.012156 0.243862 2 1 0 1.167662 2.519520 -0.207185 3 1 0 0.393175 2.116793 1.333268 4 6 0 0.222600 0.546117 -0.162009 5 6 0 1.195577 -0.361697 0.396960 6 6 0 1.076448 -1.814909 0.024986 7 1 0 1.842710 -2.433657 0.497446 8 1 0 0.080504 -2.131919 0.366473 9 1 0 1.119888 -1.955629 -1.059803 10 1 0 1.423285 -0.191209 1.448610 11 1 0 0.120381 0.420600 -1.248527 12 1 0 -0.598848 2.553528 -0.063142 13 1 0 -0.829642 0.048563 0.276862 14 8 0 -2.048787 -0.629745 0.700249 15 6 0 -2.937767 -0.624243 -0.347606 16 1 0 -3.490557 -1.592269 -0.435893 17 6 0 -3.999111 0.491344 -0.243895 18 1 0 -3.516207 1.478045 -0.249789 19 1 0 -4.723916 0.459974 -1.071003 20 1 0 -4.551669 0.401534 0.700912 21 1 0 -2.442804 -0.503527 -1.345019 22 17 0 3.248456 0.138530 -0.236411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9579384 0.5798914 0.5098537 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.7724861381 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001884 0.000245 -0.000111 Ang= 0.22 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1114 84. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1736. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1387 879. Error on total polarization charges = 0.01138 SCF Done: E(RB3LYP) = -772.564563876 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.24D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.79D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.49D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.22D-03 3.80D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.68D-07 8.37D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.31D-10 2.42D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.41D-13 5.75D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.96D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.62D-15 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 133.52 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016889 -0.000004260 0.000018779 2 1 0.000003219 0.000007219 -0.000000877 3 1 -0.000010317 -0.000008689 0.000004516 4 6 0.000010610 0.000042395 0.000068781 5 6 0.000006541 -0.000041420 -0.000028241 6 6 -0.000000257 -0.000000867 -0.000010249 7 1 0.000018213 0.000008146 -0.000007117 8 1 -0.000023426 0.000066330 0.000040686 9 1 0.000012656 0.000005136 -0.000011483 10 1 0.000014844 -0.000006091 -0.000005074 11 1 -0.000013290 0.000027685 -0.000023737 12 1 -0.000000444 0.000003127 0.000014754 13 1 -0.000052099 0.000020092 -0.000058197 14 8 -0.000049488 -0.000056004 0.000054078 15 6 -0.000003405 -0.000276866 0.000040602 16 1 -0.000026319 0.000017970 -0.000014533 17 6 0.000129283 0.000102006 -0.000021766 18 1 0.000011939 -0.000005169 -0.000050839 19 1 -0.000026884 0.000009599 0.000003424 20 1 -0.000030181 0.000074483 -0.000045958 21 1 0.000006693 0.000001109 -0.000005896 22 17 0.000005222 0.000014066 0.000038348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276866 RMS 0.000048569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000394964 RMS 0.000092637 Search for a saddle point. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03157 0.00134 0.00166 0.00260 0.00309 Eigenvalues --- 0.00448 0.00761 0.01630 0.02168 0.02442 Eigenvalues --- 0.03579 0.03989 0.04288 0.04512 0.04548 Eigenvalues --- 0.04623 0.04685 0.04899 0.05117 0.05349 Eigenvalues --- 0.05382 0.06222 0.06318 0.07853 0.08729 Eigenvalues --- 0.09633 0.10552 0.11558 0.12068 0.12223 Eigenvalues --- 0.12308 0.12711 0.12964 0.13364 0.14202 Eigenvalues --- 0.15299 0.15677 0.16296 0.16709 0.18519 Eigenvalues --- 0.19586 0.23445 0.25818 0.27008 0.27684 Eigenvalues --- 0.30119 0.30941 0.32970 0.32981 0.33006 Eigenvalues --- 0.33138 0.33278 0.33340 0.33838 0.34269 Eigenvalues --- 0.34376 0.35035 0.35353 0.38536 0.41853 Eigenvectors required to have negative eigenvalues: R14 R10 R7 A38 D13 1 -0.67722 0.52290 0.33364 0.12488 0.12431 R5 D11 A17 D16 D27 1 -0.12417 -0.08649 -0.08529 0.08070 0.08030 RFO step: Lambda0=2.295877516D-10 Lambda=-1.04838206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07871774 RMS(Int)= 0.00298454 Iteration 2 RMS(Cart)= 0.00441075 RMS(Int)= 0.00000614 Iteration 3 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07541 0.00000 0.00000 -0.00003 -0.00003 2.07538 R2 2.07495 -0.00002 0.00000 -0.00002 -0.00002 2.07493 R3 2.87877 0.00002 0.00000 0.00005 0.00005 2.87882 R4 2.07277 -0.00001 0.00000 -0.00008 -0.00008 2.07269 R5 2.72754 0.00007 0.00000 0.00033 0.00033 2.72787 R6 2.07588 0.00001 0.00000 -0.00011 -0.00011 2.07578 R7 2.35070 0.00009 0.00000 0.00080 0.00080 2.35150 R8 2.84363 0.00004 0.00000 0.00009 0.00009 2.84373 R9 2.05875 0.00002 0.00000 0.00011 0.00011 2.05886 R10 4.16842 0.00004 0.00000 0.00026 0.00026 4.16868 R11 2.06424 0.00001 0.00000 0.00011 0.00011 2.06435 R12 2.07785 -0.00004 0.00000 0.00028 0.00028 2.07813 R13 2.06876 -0.00002 0.00000 -0.00004 -0.00004 2.06872 R14 2.75516 0.00002 0.00000 -0.00663 -0.00663 2.74853 R15 2.59679 0.00002 0.00000 0.00041 0.00041 2.59719 R16 2.11315 0.00003 0.00000 0.00072 0.00072 2.11388 R17 2.91639 -0.00011 0.00000 -0.00071 -0.00071 2.91569 R18 2.11649 -0.00001 0.00000 -0.00058 -0.00058 2.11590 R19 2.07596 -0.00003 0.00000 -0.00016 -0.00016 2.07580 R20 2.07907 0.00002 0.00000 -0.00006 -0.00006 2.07901 R21 2.07530 0.00001 0.00000 0.00034 0.00034 2.07564 A1 1.87534 -0.00000 0.00000 -0.00028 -0.00028 1.87506 A2 1.95773 -0.00002 0.00000 0.00037 0.00037 1.95809 A3 1.88002 -0.00000 0.00000 -0.00038 -0.00038 1.87964 A4 1.93948 0.00002 0.00000 -0.00001 -0.00001 1.93948 A5 1.87263 -0.00000 0.00000 -0.00000 -0.00000 1.87263 A6 1.93502 0.00000 0.00000 0.00026 0.00026 1.93529 A7 2.05549 -0.00013 0.00000 0.00008 0.00009 2.05558 A8 1.95894 -0.00001 0.00000 0.00037 0.00037 1.95932 A9 1.91381 0.00007 0.00000 0.00382 0.00382 1.91763 A10 1.95401 0.00011 0.00000 0.00015 0.00014 1.95415 A11 1.75384 0.00002 0.00000 -0.00355 -0.00355 1.75029 A12 1.79727 -0.00004 0.00000 -0.00124 -0.00124 1.79603 A13 2.04689 0.00021 0.00000 -0.00082 -0.00082 2.04607 A14 2.00018 -0.00010 0.00000 -0.00017 -0.00017 2.00001 A15 1.95361 -0.00003 0.00000 0.00025 0.00025 1.95386 A16 1.98919 -0.00008 0.00000 0.00027 0.00027 1.98946 A17 1.79436 -0.00008 0.00000 0.00060 0.00060 1.79496 A18 1.61798 0.00003 0.00000 0.00026 0.00026 1.61824 A19 1.96554 -0.00004 0.00000 0.00037 0.00037 1.96591 A20 1.84768 0.00009 0.00000 -0.00116 -0.00117 1.84652 A21 1.94544 0.00001 0.00000 0.00001 0.00001 1.94545 A22 1.91532 -0.00004 0.00000 0.00135 0.00135 1.91666 A23 1.90492 0.00001 0.00000 -0.00004 -0.00004 1.90488 A24 1.88244 -0.00003 0.00000 -0.00055 -0.00055 1.88189 A25 1.89405 0.00037 0.00000 0.00313 0.00313 1.89718 A26 1.95686 0.00005 0.00000 0.00331 0.00331 1.96016 A27 1.97855 -0.00008 0.00000 -0.00308 -0.00308 1.97547 A28 1.97536 -0.00000 0.00000 -0.00167 -0.00167 1.97368 A29 1.86618 -0.00012 0.00000 -0.00073 -0.00073 1.86545 A30 1.81467 -0.00001 0.00000 0.00000 0.00001 1.81467 A31 1.86070 0.00018 0.00000 0.00243 0.00243 1.86312 A32 1.92474 0.00009 0.00000 -0.00070 -0.00070 1.92404 A33 1.96268 -0.00004 0.00000 0.00031 0.00032 1.96300 A34 1.92274 -0.00010 0.00000 -0.00123 -0.00123 1.92151 A35 1.88722 -0.00001 0.00000 0.00113 0.00113 1.88835 A36 1.87470 0.00003 0.00000 0.00023 0.00023 1.87493 A37 1.88912 0.00003 0.00000 0.00031 0.00031 1.88942 A38 3.07998 -0.00039 0.00000 -0.00847 -0.00847 3.07151 A39 3.21228 -0.00005 0.00000 0.00462 0.00462 3.21691 D1 1.25292 0.00001 0.00000 -0.00640 -0.00640 1.24652 D2 -1.05459 -0.00001 0.00000 -0.00712 -0.00711 -1.06170 D3 -3.04085 0.00000 0.00000 -0.00813 -0.00813 -3.04898 D4 -0.84674 0.00001 0.00000 -0.00629 -0.00629 -0.85302 D5 3.12894 -0.00001 0.00000 -0.00700 -0.00700 3.12194 D6 1.14268 0.00000 0.00000 -0.00801 -0.00801 1.13467 D7 -2.92774 -0.00000 0.00000 -0.00645 -0.00646 -2.93419 D8 1.04794 -0.00002 0.00000 -0.00717 -0.00717 1.04078 D9 -0.93832 -0.00001 0.00000 -0.00818 -0.00818 -0.94650 D10 3.10669 0.00002 0.00000 -0.00396 -0.00396 3.10273 D11 0.70450 0.00001 0.00000 -0.00318 -0.00318 0.70132 D12 -1.10897 0.00004 0.00000 -0.00356 -0.00356 -1.11253 D13 -0.86678 -0.00002 0.00000 -0.00315 -0.00315 -0.86993 D14 3.01421 -0.00003 0.00000 -0.00237 -0.00237 3.01184 D15 1.20074 0.00001 0.00000 -0.00274 -0.00274 1.19800 D16 1.03063 -0.00001 0.00000 -0.00623 -0.00623 1.02440 D17 -1.37156 -0.00002 0.00000 -0.00545 -0.00545 -1.37701 D18 3.09815 0.00001 0.00000 -0.00583 -0.00583 3.09233 D19 1.70781 -0.00012 0.00000 -0.03817 -0.03817 1.66964 D20 -2.38402 -0.00026 0.00000 -0.03761 -0.03763 -2.42165 D21 -0.38067 -0.00021 0.00000 -0.04041 -0.04040 -0.42107 D22 -3.13097 0.00001 0.00000 0.01053 0.01053 -3.12044 D23 -1.03799 -0.00001 0.00000 0.01163 0.01163 -1.02636 D24 1.00436 0.00002 0.00000 0.01029 0.01029 1.01466 D25 -0.72428 0.00001 0.00000 0.00957 0.00957 -0.71470 D26 1.36870 -0.00000 0.00000 0.01068 0.01068 1.37938 D27 -2.87213 0.00002 0.00000 0.00934 0.00934 -2.86279 D28 1.00116 -0.00002 0.00000 0.01025 0.01025 1.01141 D29 3.09414 -0.00003 0.00000 0.01135 0.01135 3.10549 D30 -1.14669 -0.00001 0.00000 0.01002 0.01002 -1.13667 D31 2.44465 -0.00018 0.00000 -0.10093 -0.10092 2.34372 D32 -1.72338 -0.00037 0.00000 -0.10166 -0.10167 -1.82505 D33 0.39859 -0.00020 0.00000 -0.10208 -0.10208 0.29651 D34 1.06908 0.00003 0.00000 -0.00886 -0.00886 1.06022 D35 -3.10621 0.00005 0.00000 -0.00769 -0.00769 -3.11390 D36 -0.99730 0.00001 0.00000 -0.00795 -0.00795 -1.00525 D37 -3.04871 -0.00005 0.00000 -0.00720 -0.00720 -3.05591 D38 -0.94081 -0.00002 0.00000 -0.00604 -0.00604 -0.94685 D39 1.16810 -0.00007 0.00000 -0.00630 -0.00630 1.16180 D40 -1.11591 -0.00004 0.00000 -0.00645 -0.00645 -1.12236 D41 0.99199 -0.00001 0.00000 -0.00528 -0.00528 0.98671 D42 3.10090 -0.00006 0.00000 -0.00554 -0.00554 3.09536 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.304109 0.001800 NO RMS Displacement 0.079965 0.001200 NO Predicted change in Energy=-5.439250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006321 0.047869 -0.045667 2 1 0 -0.098380 -0.093203 1.038433 3 1 0 1.073535 0.197029 -0.256427 4 6 0 -0.823078 1.219281 -0.556208 5 6 0 -0.385459 2.552179 -0.216157 6 6 0 -1.184110 3.701300 -0.769517 7 1 0 -0.775828 4.673372 -0.483633 8 1 0 -1.150768 3.589939 -1.863054 9 1 0 -2.232440 3.646874 -0.458955 10 1 0 0.693007 2.700401 -0.260357 11 1 0 -1.897078 1.080072 -0.372501 12 1 0 -0.294970 -0.886817 -0.534132 13 1 0 -0.758308 1.274150 -1.797672 14 8 0 -0.801652 1.421621 -3.243986 15 6 0 -1.923655 0.785254 -3.718382 16 1 0 -2.480862 1.406134 -4.463586 17 6 0 -1.614258 -0.563485 -4.400849 18 1 0 -1.142314 -1.251490 -3.686323 19 1 0 -2.516779 -1.049288 -4.800613 20 1 0 -0.908359 -0.414191 -5.229013 21 1 0 -2.680684 0.576818 -2.920156 22 17 0 -0.451421 2.911770 1.959306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098242 0.000000 3 H 1.098005 1.770391 0.000000 4 C 1.523405 2.188763 2.175318 0.000000 5 C 2.540497 2.941845 2.770743 1.443524 0.000000 6 C 3.910069 4.341168 4.200016 2.517193 1.504835 7 H 4.711565 5.049342 4.848650 3.455176 2.173336 8 H 4.145843 4.805381 4.363555 2.726765 2.091630 9 H 4.258603 4.559009 4.782460 2.808731 2.160706 10 H 2.748373 3.180782 2.532131 2.140037 1.089501 11 H 2.189793 2.569557 3.101254 1.098454 2.115782 12 H 1.096820 1.772409 1.767668 2.171413 3.454850 13 H 2.271111 3.216932 2.625123 1.244363 2.067260 14 O 3.573410 4.596564 3.733826 2.695469 3.258700 15 C 4.213951 5.170165 4.616740 3.376239 4.213508 16 H 5.248712 6.180327 5.638782 4.248619 4.872863 17 C 4.686965 5.666113 4.997884 4.311088 5.359940 18 H 4.032626 4.975415 4.332711 4.000530 5.204112 19 H 5.493569 6.391965 5.923959 5.101961 6.207281 20 H 5.283674 6.327715 5.387773 4.950819 5.848205 21 H 3.970198 4.773641 4.618858 3.074363 4.059768 22 Cl 3.525815 3.162674 3.821620 3.054581 2.205968 6 7 8 9 10 6 C 0.000000 7 H 1.092404 0.000000 8 H 1.099698 1.793658 0.000000 9 H 1.094718 1.782140 1.773344 0.000000 10 H 2.187375 2.469806 2.599889 3.081152 0.000000 11 H 2.745319 3.765814 3.012998 2.590061 3.057218 12 H 4.679401 5.581172 4.747607 4.930903 3.730843 13 H 2.670106 3.644409 2.349719 3.097588 2.550264 14 O 3.386178 4.265453 2.594312 3.841263 3.573699 15 C 4.212606 5.186382 3.450486 4.348342 4.740532 16 H 4.538226 5.424205 3.647043 4.595617 5.423625 17 C 5.617827 6.593346 4.889392 5.800672 5.755006 18 H 5.748011 6.745037 5.173376 5.966427 5.542841 19 H 6.371329 7.376724 5.658416 6.401936 6.706476 20 H 6.074570 6.958411 5.236554 6.403038 6.078865 21 H 4.077667 5.132920 3.540763 3.960262 4.792278 22 Cl 2.933712 3.029263 3.944546 3.091990 2.506252 11 12 13 14 15 11 H 0.000000 12 H 2.541953 0.000000 13 H 1.834551 2.545780 0.000000 14 O 3.092255 3.595681 1.454459 0.000000 15 C 3.358950 3.948150 2.299169 1.374375 0.000000 16 H 4.145371 5.047411 3.176745 2.075431 1.118615 17 C 4.359915 4.098361 3.299406 2.437069 1.542915 18 H 4.121562 3.284401 3.176999 2.730794 2.181708 19 H 4.952412 4.813075 4.184285 3.386760 2.211010 20 H 5.176495 4.758311 3.827154 2.705906 2.179794 21 H 2.712536 3.677903 2.332760 2.085503 1.119689 22 Cl 3.298843 4.546535 4.109850 5.423786 6.239045 16 17 18 19 20 16 H 0.000000 17 C 2.152751 0.000000 18 H 3.075519 1.098466 0.000000 19 H 2.478704 1.100164 1.780922 0.000000 20 H 2.524327 1.098379 1.770789 1.781541 0.000000 21 H 1.763483 2.151745 2.509244 2.491426 3.074745 22 Cl 6.902110 7.340379 7.048631 8.102605 7.933646 21 22 21 H 0.000000 22 Cl 5.850707 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324807 2.023176 0.214148 2 1 0 1.200228 2.520317 -0.224742 3 1 0 0.394237 2.136455 1.304085 4 6 0 0.239106 0.554358 -0.180810 5 6 0 1.199479 -0.354932 0.397669 6 6 0 1.071759 -1.810903 0.039389 7 1 0 1.821423 -2.432922 0.533802 8 1 0 0.064964 -2.111814 0.363660 9 1 0 1.135088 -1.964244 -1.042685 10 1 0 1.417340 -0.175184 1.449924 11 1 0 0.148968 0.420190 -1.267307 12 1 0 -0.568057 2.569075 -0.114182 13 1 0 -0.819839 0.061919 0.248816 14 8 0 -2.038148 -0.620972 0.654813 15 6 0 -2.934339 -0.579657 -0.386361 16 1 0 -3.419110 -1.571098 -0.568959 17 6 0 -4.070492 0.441537 -0.169784 18 1 0 -3.657292 1.454580 -0.071611 19 1 0 -4.795989 0.445113 -0.996828 20 1 0 -4.609638 0.214686 0.759892 21 1 0 -2.456544 -0.327602 -1.367117 22 17 0 3.262793 0.122755 -0.219456 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0053003 0.5733676 0.5048695 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.2732810471 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001865 -0.000119 -0.000039 Ang= -0.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9177003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 519. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1735 1716. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 519. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1516 358. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -772.564566023 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.22D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.76D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.34D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.66D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.46D-07 8.64D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.20D-10 2.19D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.38D-13 5.54D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.35 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001215 -0.000021553 -0.000009489 2 1 -0.000014837 0.000011690 0.000027104 3 1 -0.000000121 -0.000001014 0.000003755 4 6 0.000024690 -0.000026123 0.000093351 5 6 -0.000011823 -0.000042360 -0.000023275 6 6 -0.000016010 -0.000006205 0.000000646 7 1 -0.000001972 -0.000008963 0.000018103 8 1 -0.000005978 0.000049803 0.000092267 9 1 -0.000005801 -0.000002762 0.000004426 10 1 -0.000010907 -0.000005866 0.000007065 11 1 -0.000000449 -0.000010029 -0.000007094 12 1 0.000020403 0.000022387 0.000021608 13 1 -0.000050257 0.000064089 -0.000043889 14 8 0.000227447 0.000017310 -0.000160627 15 6 0.000093864 0.000029976 -0.000164566 16 1 -0.000038647 -0.000025987 0.000001808 17 6 0.000088271 0.000061669 0.000054044 18 1 -0.000063658 -0.000027510 -0.000027871 19 1 0.000003210 0.000009860 -0.000014105 20 1 -0.000175113 -0.000105706 0.000101700 21 1 -0.000076751 0.000026236 0.000022378 22 17 0.000015654 -0.000008942 0.000002662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227447 RMS 0.000059421 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000736101 RMS 0.000122809 Search for a saddle point. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03152 0.00144 0.00176 0.00323 0.00340 Eigenvalues --- 0.00623 0.00925 0.01640 0.02183 0.02577 Eigenvalues --- 0.03962 0.04297 0.04309 0.04512 0.04620 Eigenvalues --- 0.04635 0.04688 0.05117 0.05245 0.05363 Eigenvalues --- 0.05485 0.06277 0.06409 0.07997 0.08755 Eigenvalues --- 0.09692 0.10636 0.11670 0.12203 0.12229 Eigenvalues --- 0.12348 0.12755 0.13074 0.13539 0.14516 Eigenvalues --- 0.15326 0.15701 0.16380 0.16789 0.19051 Eigenvalues --- 0.19719 0.23864 0.25953 0.27049 0.27745 Eigenvalues --- 0.30126 0.30980 0.32979 0.33029 0.33053 Eigenvalues --- 0.33157 0.33280 0.33424 0.33925 0.34282 Eigenvalues --- 0.34375 0.35035 0.35351 0.38638 0.42035 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67735 0.52776 0.33470 -0.12533 0.12089 A38 D11 A17 D27 A18 1 0.11225 -0.08963 -0.08320 0.07881 -0.07347 RFO step: Lambda0=1.326075026D-07 Lambda=-8.66298371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07389365 RMS(Int)= 0.00270155 Iteration 2 RMS(Cart)= 0.00420875 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.00002 0.00000 0.00002 0.00002 2.07540 R2 2.07493 0.00001 0.00000 0.00003 0.00003 2.07496 R3 2.87882 0.00001 0.00000 -0.00002 -0.00002 2.87880 R4 2.07269 -0.00004 0.00000 0.00007 0.00007 2.07275 R5 2.72787 -0.00003 0.00000 -0.00024 -0.00024 2.72763 R6 2.07578 -0.00000 0.00000 0.00009 0.00009 2.07587 R7 2.35150 0.00023 0.00000 -0.00076 -0.00076 2.35074 R8 2.84373 0.00002 0.00000 -0.00003 -0.00003 2.84369 R9 2.05886 -0.00002 0.00000 -0.00009 -0.00009 2.05877 R10 4.16868 0.00000 0.00000 -0.00067 -0.00067 4.16800 R11 2.06435 -0.00001 0.00000 -0.00010 -0.00010 2.06424 R12 2.07813 -0.00010 0.00000 -0.00033 -0.00033 2.07780 R13 2.06872 0.00002 0.00000 0.00004 0.00004 2.06876 R14 2.74853 0.00018 0.00000 0.00624 0.00624 2.75477 R15 2.59719 0.00015 0.00000 -0.00049 -0.00049 2.59670 R16 2.11388 0.00000 0.00000 -0.00063 -0.00063 2.11325 R17 2.91569 -0.00002 0.00000 0.00082 0.00082 2.91650 R18 2.11590 0.00006 0.00000 0.00059 0.00059 2.11649 R19 2.07580 -0.00003 0.00000 0.00015 0.00015 2.07595 R20 2.07901 -0.00001 0.00000 0.00007 0.00007 2.07907 R21 2.07564 -0.00020 0.00000 -0.00035 -0.00035 2.07529 A1 1.87506 0.00001 0.00000 0.00026 0.00026 1.87532 A2 1.95809 -0.00003 0.00000 -0.00031 -0.00031 1.95778 A3 1.87964 0.00000 0.00000 0.00037 0.00037 1.88001 A4 1.93948 -0.00001 0.00000 -0.00003 -0.00003 1.93944 A5 1.87263 -0.00001 0.00000 -0.00001 -0.00001 1.87262 A6 1.93529 0.00004 0.00000 -0.00023 -0.00023 1.93505 A7 2.05558 -0.00010 0.00000 -0.00028 -0.00028 2.05530 A8 1.95932 0.00011 0.00000 -0.00035 -0.00034 1.95898 A9 1.91763 -0.00015 0.00000 -0.00412 -0.00412 1.91351 A10 1.95415 -0.00009 0.00000 -0.00012 -0.00013 1.95402 A11 1.75029 0.00026 0.00000 0.00363 0.00363 1.75391 A12 1.79603 -0.00001 0.00000 0.00168 0.00168 1.79771 A13 2.04607 0.00006 0.00000 0.00102 0.00102 2.04709 A14 2.00001 -0.00002 0.00000 0.00009 0.00009 2.00010 A15 1.95386 -0.00004 0.00000 -0.00029 -0.00029 1.95357 A16 1.98946 0.00002 0.00000 -0.00041 -0.00041 1.98905 A17 1.79496 -0.00006 0.00000 -0.00073 -0.00073 1.79423 A18 1.61824 0.00001 0.00000 -0.00010 -0.00010 1.61815 A19 1.96591 -0.00001 0.00000 -0.00050 -0.00050 1.96541 A20 1.84652 0.00007 0.00000 0.00146 0.00146 1.84798 A21 1.94545 -0.00002 0.00000 0.00001 0.00001 1.94546 A22 1.91666 -0.00002 0.00000 -0.00152 -0.00152 1.91514 A23 1.90488 0.00000 0.00000 0.00001 0.00001 1.90489 A24 1.88189 -0.00002 0.00000 0.00058 0.00058 1.88247 A25 1.89718 -0.00040 0.00000 -0.00138 -0.00138 1.89580 A26 1.96016 -0.00007 0.00000 -0.00315 -0.00315 1.95702 A27 1.97547 0.00032 0.00000 0.00312 0.00312 1.97859 A28 1.97368 -0.00009 0.00000 0.00177 0.00178 1.97546 A29 1.86545 -0.00001 0.00000 0.00053 0.00053 1.86598 A30 1.81467 -0.00000 0.00000 -0.00011 -0.00011 1.81456 A31 1.86312 -0.00017 0.00000 -0.00247 -0.00247 1.86066 A32 1.92404 0.00004 0.00000 0.00073 0.00073 1.92477 A33 1.96300 -0.00004 0.00000 -0.00042 -0.00042 1.96258 A34 1.92151 0.00012 0.00000 0.00131 0.00131 1.92282 A35 1.88835 -0.00003 0.00000 -0.00112 -0.00112 1.88723 A36 1.87493 -0.00003 0.00000 -0.00029 -0.00029 1.87464 A37 1.88942 -0.00007 0.00000 -0.00027 -0.00027 1.88916 A38 3.07151 0.00074 0.00000 0.00863 0.00863 3.08014 A39 3.21691 0.00002 0.00000 -0.00627 -0.00627 3.21064 D1 1.24652 -0.00010 0.00000 0.00528 0.00528 1.25180 D2 -1.06170 0.00002 0.00000 0.00613 0.00613 -1.05557 D3 -3.04898 0.00006 0.00000 0.00677 0.00677 -3.04221 D4 -0.85302 -0.00008 0.00000 0.00519 0.00519 -0.84783 D5 3.12194 0.00003 0.00000 0.00603 0.00604 3.12798 D6 1.13467 0.00008 0.00000 0.00668 0.00668 1.14134 D7 -2.93419 -0.00009 0.00000 0.00538 0.00538 -2.92882 D8 1.04078 0.00003 0.00000 0.00622 0.00622 1.04700 D9 -0.94650 0.00007 0.00000 0.00686 0.00686 -0.93964 D10 3.10273 0.00010 0.00000 0.00415 0.00415 3.10688 D11 0.70132 0.00001 0.00000 0.00345 0.00345 0.70477 D12 -1.11253 0.00003 0.00000 0.00369 0.00369 -1.10884 D13 -0.86993 0.00007 0.00000 0.00320 0.00321 -0.86673 D14 3.01184 -0.00002 0.00000 0.00251 0.00251 3.01435 D15 1.19800 -0.00000 0.00000 0.00274 0.00275 1.20074 D16 1.02440 0.00015 0.00000 0.00683 0.00682 1.03122 D17 -1.37701 0.00006 0.00000 0.00613 0.00613 -1.37089 D18 3.09233 0.00008 0.00000 0.00636 0.00636 3.09869 D19 1.66964 0.00016 0.00000 0.03431 0.03431 1.70395 D20 -2.42165 0.00018 0.00000 0.03304 0.03302 -2.38863 D21 -0.42107 0.00026 0.00000 0.03607 0.03609 -0.38498 D22 -3.12044 -0.00006 0.00000 -0.01105 -0.01105 -3.13149 D23 -1.02636 -0.00005 0.00000 -0.01225 -0.01225 -1.03861 D24 1.01466 -0.00004 0.00000 -0.01070 -0.01070 1.00396 D25 -0.71470 0.00001 0.00000 -0.01015 -0.01015 -0.72486 D26 1.37938 0.00002 0.00000 -0.01135 -0.01136 1.36802 D27 -2.86279 0.00003 0.00000 -0.00980 -0.00980 -2.87260 D28 1.01141 -0.00001 0.00000 -0.01074 -0.01074 1.00067 D29 3.10549 0.00001 0.00000 -0.01194 -0.01194 3.09355 D30 -1.13667 0.00002 0.00000 -0.01039 -0.01039 -1.14706 D31 2.34372 0.00008 0.00000 0.09617 0.09617 2.43989 D32 -1.82505 0.00025 0.00000 0.09681 0.09681 -1.72824 D33 0.29651 0.00019 0.00000 0.09727 0.09727 0.39379 D34 1.06022 -0.00001 0.00000 0.00903 0.00903 1.06925 D35 -3.11390 -0.00005 0.00000 0.00783 0.00783 -3.10607 D36 -1.00525 -0.00007 0.00000 0.00813 0.00812 -0.99712 D37 -3.05591 0.00010 0.00000 0.00746 0.00746 -3.04845 D38 -0.94685 0.00006 0.00000 0.00626 0.00626 -0.94058 D39 1.16180 0.00004 0.00000 0.00656 0.00656 1.16836 D40 -1.12236 0.00002 0.00000 0.00649 0.00649 -1.11586 D41 0.98671 -0.00002 0.00000 0.00529 0.00529 0.99200 D42 3.09536 -0.00004 0.00000 0.00559 0.00559 3.10095 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.288408 0.001800 NO RMS Displacement 0.075638 0.001200 NO Predicted change in Energy=-4.471664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035470 0.045844 -0.089299 2 1 0 -0.074886 -0.118881 0.990910 3 1 0 1.101375 0.218082 -0.288866 4 6 0 -0.810875 1.212598 -0.582365 5 6 0 -0.395527 2.545902 -0.217423 6 6 0 -1.212690 3.692644 -0.748178 7 1 0 -0.825808 4.664743 -0.434210 8 1 0 -1.168512 3.611842 -1.843838 9 1 0 -2.262057 3.609771 -0.447489 10 1 0 0.680274 2.712888 -0.258363 11 1 0 -1.883012 1.053121 -0.404055 12 1 0 -0.245658 -0.883738 -0.599136 13 1 0 -0.741126 1.285020 -1.822254 14 8 0 -0.768936 1.440821 -3.271400 15 6 0 -1.900184 0.830141 -3.756731 16 1 0 -2.381815 1.423367 -4.573228 17 6 0 -1.638852 -0.582008 -4.321941 18 1 0 -1.251733 -1.242027 -3.533704 19 1 0 -2.547060 -1.042449 -4.738582 20 1 0 -0.880790 -0.538006 -5.115312 21 1 0 -2.707690 0.722908 -2.988074 22 17 0 -0.467451 2.863007 1.964090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098255 0.000000 3 H 1.098019 1.770582 0.000000 4 C 1.523394 2.188541 2.175295 0.000000 5 C 2.540169 2.943458 2.768495 1.443397 0.000000 6 C 3.910393 4.341284 4.199815 2.517852 1.504817 7 H 4.711155 5.047564 4.848500 3.455354 2.172930 8 H 4.152628 4.811456 4.368975 2.734153 2.092597 9 H 4.255409 4.555826 4.779267 2.805451 2.160713 10 H 2.749087 3.185885 2.530280 2.139947 1.089453 11 H 2.189578 2.566872 3.101149 1.098501 2.115618 12 H 1.096855 1.772686 1.767703 2.171262 3.454069 13 H 2.267552 3.213830 2.623823 1.243959 2.069963 14 O 3.566342 4.591477 3.726750 2.699029 3.269161 15 C 4.220419 5.174210 4.627101 3.377790 4.211238 16 H 5.276974 6.217723 5.651645 4.294096 4.917160 17 C 4.594868 5.557595 4.941122 4.229727 5.308177 18 H 3.896079 4.808176 4.265913 3.863929 5.106781 19 H 5.428598 6.308067 5.890670 5.037233 6.160052 20 H 5.142103 6.173418 5.272118 4.859744 5.808208 21 H 4.047992 4.844851 4.695695 3.102441 4.043008 22 Cl 3.522179 3.161146 3.812172 3.053886 2.205613 6 7 8 9 10 6 C 0.000000 7 H 1.092350 0.000000 8 H 1.099524 1.792511 0.000000 9 H 1.094738 1.782119 1.773593 0.000000 10 H 2.187042 2.471627 2.596124 3.081798 0.000000 11 H 2.744966 3.763297 3.021679 2.584961 3.057203 12 H 4.679812 5.581166 4.755122 4.927523 3.729504 13 H 2.678184 3.654636 2.365846 3.099626 2.550479 14 O 3.410905 4.294945 2.628864 3.861117 3.577256 15 C 4.209271 5.186289 3.454325 4.336862 4.737307 16 H 4.598639 5.482622 3.702849 4.670805 5.445853 17 C 5.588027 6.580568 4.893934 5.742018 5.722530 18 H 5.666715 6.684176 5.140294 5.838273 5.486517 19 H 6.334428 7.352711 5.651757 6.335445 6.677620 20 H 6.089369 6.998881 5.292123 6.395352 6.049396 21 H 4.008927 5.059818 3.467605 3.871323 4.784313 22 Cl 2.932589 3.021012 3.943673 3.097415 2.505814 11 12 13 14 15 11 H 0.000000 12 H 2.543699 0.000000 13 H 1.835476 2.538704 0.000000 14 O 3.100508 3.580279 1.457763 0.000000 15 C 3.360127 3.955407 2.300550 1.374117 0.000000 16 H 4.215198 5.067476 3.206066 2.072785 1.118281 17 C 4.252422 3.986391 3.246558 2.439719 1.543347 18 H 3.932038 3.122859 3.094471 2.738535 2.182685 19 H 4.860093 4.738846 4.145296 3.388359 2.211125 20 H 5.072679 4.573704 3.766584 2.707079 2.180994 21 H 2.732451 3.788132 2.354248 2.086730 1.120000 22 Cl 3.299638 4.545043 4.111124 5.433587 6.238033 16 17 18 19 20 16 H 0.000000 17 C 2.153292 0.000000 18 H 3.076040 1.098547 0.000000 19 H 2.476873 1.100199 1.780291 0.000000 20 H 2.528620 1.098195 1.770516 1.781248 0.000000 21 H 1.763392 2.150447 2.505693 2.491298 3.074510 22 Cl 6.962318 7.263229 6.905950 8.031387 7.864838 21 22 21 H 0.000000 22 Cl 5.841457 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.304426 2.011530 0.240370 2 1 0 1.169053 2.518857 -0.208185 3 1 0 0.389956 2.116467 1.330011 4 6 0 0.224002 0.545345 -0.165296 5 6 0 1.196355 -0.361804 0.395956 6 6 0 1.079083 -1.815267 0.024244 7 1 0 1.845158 -2.433090 0.498219 8 1 0 0.082977 -2.133341 0.364177 9 1 0 1.124531 -1.956327 -1.060416 10 1 0 1.421637 -0.190916 1.448075 11 1 0 0.124095 0.419479 -1.251979 12 1 0 -0.597873 2.552762 -0.069493 13 1 0 -0.828895 0.047765 0.272032 14 8 0 -2.047958 -0.629994 0.695825 15 6 0 -2.940259 -0.622183 -0.349132 16 1 0 -3.490540 -1.591415 -0.440427 17 6 0 -4.004754 0.489631 -0.236706 18 1 0 -3.524976 1.477866 -0.239544 19 1 0 -4.732102 0.459808 -1.061639 20 1 0 -4.553963 0.393740 0.709447 21 1 0 -2.448947 -0.495184 -1.347573 22 17 0 3.250025 0.139410 -0.233289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9628207 0.5791467 0.5092192 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.6961949264 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001687 0.000083 -0.000081 Ang= 0.19 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9282243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1227 920. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1527 358. Error on total polarization charges = 0.01137 SCF Done: E(RB3LYP) = -772.564570677 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.24D+02 1.22D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.78D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.48D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.22D-03 3.78D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.67D-07 8.40D-05. 30 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.32D-10 2.41D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.41D-13 5.77D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.96D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 364 with 69 vectors. Isotropic polarizability for W= 0.000000 133.55 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014061 -0.000007038 0.000018153 2 1 -0.000000008 0.000006311 -0.000000623 3 1 -0.000011047 -0.000008315 0.000005486 4 6 0.000004705 0.000038318 0.000051097 5 6 0.000006519 -0.000030462 -0.000028230 6 6 -0.000001204 0.000001439 -0.000003940 7 1 0.000016032 0.000007754 -0.000006276 8 1 -0.000028148 0.000039754 0.000031663 9 1 0.000011551 0.000004076 -0.000011053 10 1 0.000012085 -0.000007835 -0.000001750 11 1 -0.000015662 0.000025787 -0.000024930 12 1 -0.000001166 0.000002950 0.000010180 13 1 -0.000047294 0.000019084 -0.000041608 14 8 -0.000014382 -0.000044948 0.000021641 15 6 -0.000017738 -0.000281744 0.000041172 16 1 -0.000022476 0.000018943 -0.000009982 17 6 0.000103634 0.000102275 0.000009219 18 1 0.000012777 -0.000000608 -0.000044100 19 1 -0.000020364 0.000008299 0.000001694 20 1 -0.000017587 0.000089700 -0.000055966 21 1 0.000013083 0.000007224 0.000002361 22 17 0.000002626 0.000009034 0.000035791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281744 RMS 0.000045881 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380167 RMS 0.000081116 Search for a saddle point. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03157 0.00160 0.00167 0.00296 0.00311 Eigenvalues --- 0.00502 0.00765 0.01632 0.02163 0.02438 Eigenvalues --- 0.03574 0.03993 0.04291 0.04518 0.04550 Eigenvalues --- 0.04625 0.04685 0.04946 0.05141 0.05353 Eigenvalues --- 0.05383 0.06233 0.06331 0.07931 0.08732 Eigenvalues --- 0.09640 0.10560 0.11557 0.12091 0.12226 Eigenvalues --- 0.12305 0.12712 0.12968 0.13353 0.14189 Eigenvalues --- 0.15298 0.15677 0.16304 0.16708 0.18503 Eigenvalues --- 0.19577 0.23495 0.25818 0.27004 0.27689 Eigenvalues --- 0.30115 0.30938 0.32971 0.32987 0.33007 Eigenvalues --- 0.33140 0.33279 0.33344 0.33846 0.34271 Eigenvalues --- 0.34377 0.35035 0.35351 0.38518 0.41874 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67713 0.52335 0.33378 -0.12420 0.12400 A38 D11 A17 D27 D16 1 0.12370 -0.08679 -0.08530 0.08026 0.08006 RFO step: Lambda0=1.646338055D-09 Lambda=-7.80687567D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06347950 RMS(Int)= 0.00198668 Iteration 2 RMS(Cart)= 0.00283136 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07540 0.00000 0.00000 -0.00003 -0.00003 2.07538 R2 2.07496 -0.00002 0.00000 -0.00003 -0.00003 2.07493 R3 2.87880 0.00001 0.00000 0.00006 0.00006 2.87886 R4 2.07275 -0.00001 0.00000 -0.00008 -0.00008 2.07268 R5 2.72763 0.00005 0.00000 0.00028 0.00028 2.72790 R6 2.07587 0.00001 0.00000 -0.00007 -0.00007 2.07579 R7 2.35074 0.00006 0.00000 0.00040 0.00040 2.35114 R8 2.84369 0.00003 0.00000 0.00009 0.00009 2.84378 R9 2.05877 0.00001 0.00000 0.00008 0.00008 2.05885 R10 4.16800 0.00004 0.00000 -0.00007 -0.00007 4.16794 R11 2.06424 0.00001 0.00000 0.00008 0.00008 2.06433 R12 2.07780 -0.00003 0.00000 0.00024 0.00024 2.07804 R13 2.06876 -0.00002 0.00000 -0.00004 -0.00004 2.06872 R14 2.75477 0.00001 0.00000 -0.00494 -0.00494 2.74983 R15 2.59670 0.00001 0.00000 0.00040 0.00040 2.59710 R16 2.11325 0.00003 0.00000 0.00063 0.00063 2.11388 R17 2.91650 -0.00014 0.00000 -0.00070 -0.00070 2.91581 R18 2.11649 -0.00001 0.00000 -0.00048 -0.00048 2.11601 R19 2.07595 -0.00003 0.00000 -0.00014 -0.00014 2.07582 R20 2.07907 0.00002 0.00000 -0.00005 -0.00005 2.07903 R21 2.07529 0.00003 0.00000 0.00025 0.00025 2.07554 A1 1.87532 -0.00000 0.00000 -0.00020 -0.00020 1.87511 A2 1.95778 -0.00002 0.00000 0.00017 0.00017 1.95795 A3 1.88001 0.00000 0.00000 -0.00025 -0.00025 1.87976 A4 1.93944 0.00002 0.00000 0.00005 0.00005 1.93950 A5 1.87262 -0.00000 0.00000 0.00003 0.00003 1.87266 A6 1.93505 0.00000 0.00000 0.00017 0.00017 1.93522 A7 2.05530 -0.00010 0.00000 0.00016 0.00017 2.05547 A8 1.95898 -0.00002 0.00000 0.00021 0.00022 1.95919 A9 1.91351 0.00007 0.00000 0.00291 0.00291 1.91641 A10 1.95402 0.00009 0.00000 0.00002 0.00001 1.95404 A11 1.75391 -0.00001 0.00000 -0.00252 -0.00252 1.75139 A12 1.79771 -0.00003 0.00000 -0.00105 -0.00106 1.79665 A13 2.04709 0.00015 0.00000 -0.00071 -0.00071 2.04638 A14 2.00010 -0.00008 0.00000 -0.00009 -0.00009 2.00001 A15 1.95357 -0.00002 0.00000 0.00015 0.00015 1.95373 A16 1.98905 -0.00005 0.00000 0.00029 0.00029 1.98934 A17 1.79423 -0.00006 0.00000 0.00048 0.00048 1.79472 A18 1.61815 0.00002 0.00000 0.00018 0.00018 1.61833 A19 1.96541 -0.00003 0.00000 0.00034 0.00034 1.96576 A20 1.84798 0.00006 0.00000 -0.00076 -0.00076 1.84721 A21 1.94546 0.00001 0.00000 -0.00006 -0.00006 1.94540 A22 1.91514 -0.00003 0.00000 0.00097 0.00097 1.91611 A23 1.90489 0.00001 0.00000 -0.00002 -0.00002 1.90488 A24 1.88247 -0.00003 0.00000 -0.00050 -0.00050 1.88197 A25 1.89580 0.00022 0.00000 0.00038 0.00038 1.89618 A26 1.95702 0.00006 0.00000 0.00291 0.00291 1.95993 A27 1.97859 -0.00010 0.00000 -0.00252 -0.00252 1.97607 A28 1.97546 -0.00001 0.00000 -0.00161 -0.00161 1.97385 A29 1.86598 -0.00011 0.00000 -0.00061 -0.00061 1.86538 A30 1.81456 -0.00001 0.00000 -0.00003 -0.00003 1.81454 A31 1.86066 0.00018 0.00000 0.00208 0.00208 1.86274 A32 1.92477 0.00008 0.00000 -0.00056 -0.00056 1.92421 A33 1.96258 -0.00003 0.00000 0.00020 0.00020 1.96278 A34 1.92282 -0.00012 0.00000 -0.00090 -0.00090 1.92191 A35 1.88723 -0.00000 0.00000 0.00098 0.00098 1.88821 A36 1.87464 0.00004 0.00000 0.00025 0.00025 1.87489 A37 1.88916 0.00004 0.00000 0.00007 0.00007 1.88923 A38 3.08014 -0.00038 0.00000 -0.00534 -0.00534 3.07480 A39 3.21064 0.00000 0.00000 0.00490 0.00490 3.21554 D1 1.25180 0.00001 0.00000 -0.00508 -0.00508 1.24672 D2 -1.05557 -0.00001 0.00000 -0.00550 -0.00550 -1.06107 D3 -3.04221 -0.00000 0.00000 -0.00610 -0.00610 -3.04830 D4 -0.84783 0.00001 0.00000 -0.00498 -0.00498 -0.85281 D5 3.12798 -0.00001 0.00000 -0.00540 -0.00540 3.12258 D6 1.14134 -0.00000 0.00000 -0.00599 -0.00599 1.13535 D7 -2.92882 0.00000 0.00000 -0.00516 -0.00517 -2.93398 D8 1.04700 -0.00002 0.00000 -0.00559 -0.00559 1.04141 D9 -0.93964 -0.00001 0.00000 -0.00618 -0.00618 -0.94582 D10 3.10688 0.00001 0.00000 -0.00286 -0.00286 3.10402 D11 0.70477 0.00001 0.00000 -0.00234 -0.00234 0.70242 D12 -1.10884 0.00004 0.00000 -0.00261 -0.00261 -1.11145 D13 -0.86673 -0.00001 0.00000 -0.00235 -0.00235 -0.86907 D14 3.01435 -0.00002 0.00000 -0.00183 -0.00183 3.01252 D15 1.20074 0.00001 0.00000 -0.00210 -0.00209 1.19865 D16 1.03122 -0.00002 0.00000 -0.00476 -0.00476 1.02646 D17 -1.37089 -0.00003 0.00000 -0.00425 -0.00425 -1.37513 D18 3.09869 0.00000 0.00000 -0.00451 -0.00451 3.09418 D19 1.70395 -0.00011 0.00000 -0.02200 -0.02200 1.68195 D20 -2.38863 -0.00022 0.00000 -0.02091 -0.02092 -2.40955 D21 -0.38498 -0.00019 0.00000 -0.02307 -0.02306 -0.40804 D22 -3.13149 0.00002 0.00000 0.00784 0.00784 -3.12365 D23 -1.03861 0.00001 0.00000 0.00873 0.00873 -1.02988 D24 1.00396 0.00002 0.00000 0.00765 0.00765 1.01161 D25 -0.72486 0.00001 0.00000 0.00718 0.00718 -0.71768 D26 1.36802 0.00000 0.00000 0.00807 0.00807 1.37609 D27 -2.87260 0.00001 0.00000 0.00699 0.00699 -2.86560 D28 1.00067 -0.00001 0.00000 0.00770 0.00770 1.00838 D29 3.09355 -0.00002 0.00000 0.00859 0.00859 3.10214 D30 -1.14706 -0.00001 0.00000 0.00752 0.00752 -1.13955 D31 2.43989 -0.00017 0.00000 -0.08799 -0.08799 2.35190 D32 -1.72824 -0.00034 0.00000 -0.08846 -0.08847 -1.81671 D33 0.39379 -0.00019 0.00000 -0.08887 -0.08887 0.30492 D34 1.06925 0.00002 0.00000 -0.00840 -0.00840 1.06085 D35 -3.10607 0.00005 0.00000 -0.00741 -0.00741 -3.11348 D36 -0.99712 -0.00000 0.00000 -0.00781 -0.00781 -1.00494 D37 -3.04845 -0.00005 0.00000 -0.00681 -0.00681 -3.05525 D38 -0.94058 -0.00002 0.00000 -0.00581 -0.00581 -0.94640 D39 1.16836 -0.00007 0.00000 -0.00622 -0.00622 1.16215 D40 -1.11586 -0.00003 0.00000 -0.00619 -0.00619 -1.12205 D41 0.99200 -0.00000 0.00000 -0.00520 -0.00519 0.98681 D42 3.10095 -0.00005 0.00000 -0.00560 -0.00560 3.09535 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.252814 0.001800 NO RMS Displacement 0.064090 0.001200 NO Predicted change in Energy=-4.006204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012756 0.048513 -0.050533 2 1 0 -0.093861 -0.095432 1.033002 3 1 0 1.079866 0.202121 -0.258600 4 6 0 -0.819892 1.218083 -0.560071 5 6 0 -0.387687 2.551740 -0.216007 6 6 0 -1.190047 3.699608 -0.766676 7 1 0 -0.787237 4.672197 -0.474890 8 1 0 -1.152777 3.594293 -1.860637 9 1 0 -2.239064 3.638783 -0.459638 10 1 0 0.690241 2.704193 -0.258740 11 1 0 -1.893688 1.074618 -0.378404 12 1 0 -0.284049 -0.886066 -0.541930 13 1 0 -0.752376 1.274490 -1.801128 14 8 0 -0.790063 1.419055 -3.248588 15 6 0 -1.917110 0.792174 -3.723523 16 1 0 -2.462019 1.412950 -4.477853 17 6 0 -1.621512 -0.567048 -4.391294 18 1 0 -1.163159 -1.254553 -3.667488 19 1 0 -2.528126 -1.044539 -4.791842 20 1 0 -0.908911 -0.435428 -5.216641 21 1 0 -2.681535 0.600929 -2.927968 22 17 0 -0.457292 2.904909 1.959999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098241 0.000000 3 H 1.098004 1.770426 0.000000 4 C 1.523426 2.188682 2.175350 0.000000 5 C 2.540448 2.941747 2.770602 1.443545 0.000000 6 C 3.910254 4.340829 4.200365 2.517472 1.504866 7 H 4.711530 5.048247 4.849169 3.455319 2.173247 8 H 4.148192 4.807132 4.365553 2.729223 2.092149 9 H 4.257710 4.557876 4.781878 2.807832 2.160698 10 H 2.748631 3.181402 2.532227 2.140053 1.089494 11 H 2.189730 2.569136 3.101230 1.098463 2.115726 12 H 1.096815 1.772479 1.767680 2.171382 3.454775 13 H 2.270029 3.215995 2.624210 1.244172 2.068085 14 O 3.570779 4.594603 3.730629 2.696183 3.262120 15 C 4.215242 5.170745 4.619060 3.375309 4.211635 16 H 5.252367 6.184893 5.640315 4.252477 4.874733 17 C 4.678884 5.655009 4.996822 4.302041 5.355575 18 H 4.020338 4.957979 4.332849 3.985950 5.196339 19 H 5.489158 6.383984 5.926386 5.093663 6.201045 20 H 5.269948 6.311731 5.379952 4.942233 5.848178 21 H 3.980453 4.782286 4.629548 3.074659 4.052423 22 Cl 3.524511 3.161243 3.819699 3.054114 2.205578 6 7 8 9 10 6 C 0.000000 7 H 1.092394 0.000000 8 H 1.099650 1.793263 0.000000 9 H 1.094718 1.782128 1.773357 0.000000 10 H 2.187312 2.470365 2.599052 3.081339 0.000000 11 H 2.745257 3.765119 3.015746 2.588595 3.057208 12 H 4.679717 5.581396 4.750504 4.929819 3.730871 13 H 2.672611 3.647539 2.354857 3.098342 2.550325 14 O 3.394230 4.275084 2.605692 3.847732 3.575203 15 C 4.210076 5.185056 3.450568 4.342785 4.739074 16 H 4.540875 5.426905 3.649957 4.598923 5.422635 17 C 5.615014 6.594235 4.892923 5.790363 5.755279 18 H 5.741006 6.742430 5.174565 5.949169 5.543133 19 H 6.363910 7.372099 5.657058 6.386318 6.705214 20 H 6.081098 6.970427 5.249847 6.402936 6.082376 21 H 4.061716 5.116756 3.526546 3.939162 4.787210 22 Cl 2.933127 3.026690 3.944136 3.093206 2.505977 11 12 13 14 15 11 H 0.000000 12 H 2.542038 0.000000 13 H 1.834853 2.544192 0.000000 14 O 3.094283 3.591049 1.455149 0.000000 15 C 3.357104 3.950432 2.298877 1.374328 0.000000 16 H 4.152463 5.051783 3.179136 2.075227 1.118616 17 C 4.344242 4.087564 3.294786 2.437558 1.542978 18 H 4.095947 3.267679 3.169873 2.731823 2.181897 19 H 4.936778 4.808612 4.180377 3.387003 2.210919 20 H 5.163194 4.737769 3.822833 2.706745 2.180109 21 H 2.710234 3.694898 2.333476 2.085616 1.119744 22 Cl 3.298685 4.545454 4.109917 5.426590 6.236757 16 17 18 19 20 16 H 0.000000 17 C 2.152751 0.000000 18 H 3.075598 1.098474 0.000000 19 H 2.478349 1.100175 1.780846 0.000000 20 H 2.524768 1.098327 1.770730 1.781384 0.000000 21 H 1.763436 2.151544 2.509017 2.491008 3.074777 22 Cl 6.905853 7.331359 7.033348 8.091591 7.928807 21 22 21 H 0.000000 22 Cl 5.843613 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323497 2.021750 0.218681 2 1 0 1.197455 2.519507 -0.222417 3 1 0 0.396131 2.134074 1.308507 4 6 0 0.237194 0.553242 -0.177380 5 6 0 1.199557 -0.356138 0.397691 6 6 0 1.072869 -1.811745 0.037442 7 1 0 1.826261 -2.433037 0.527056 8 1 0 0.068593 -2.115973 0.366237 9 1 0 1.131246 -1.963000 -1.045204 10 1 0 1.419433 -0.177867 1.449770 11 1 0 0.144519 0.420151 -1.263805 12 1 0 -0.570578 2.567537 -0.106511 13 1 0 -0.820853 0.061599 0.254808 14 8 0 -2.041100 -0.616281 0.665822 15 6 0 -2.933420 -0.586609 -0.379004 16 1 0 -3.424264 -1.577784 -0.546174 17 6 0 -4.063499 0.445848 -0.184751 18 1 0 -3.644050 1.457813 -0.103295 19 1 0 -4.785922 0.439340 -1.014479 20 1 0 -4.607737 0.239470 0.746666 21 1 0 -2.450678 -0.354832 -1.362400 22 17 0 3.260710 0.124421 -0.223024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9991048 0.5739732 0.5054381 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.3160543524 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000895 -0.000067 0.000076 Ang= -0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1752. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1486 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1752. Iteration 1 A^-1*A deviation from orthogonality is 1.16D-15 for 1744 1742. Error on total polarization charges = 0.01139 SCF Done: E(RB3LYP) = -772.564581652 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.22D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.76D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.36D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.58D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.48D-07 8.61D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.21D-10 2.21D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.37D-13 5.57D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.36 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002271 -0.000010810 -0.000000389 2 1 -0.000010610 0.000005132 0.000019723 3 1 -0.000000102 -0.000001376 0.000002956 4 6 0.000020098 -0.000018814 0.000065036 5 6 -0.000007238 -0.000028781 -0.000016864 6 6 -0.000011411 -0.000003610 0.000000715 7 1 0.000000516 -0.000007142 0.000012274 8 1 -0.000000635 0.000025582 0.000064523 9 1 -0.000003313 -0.000000091 0.000003578 10 1 -0.000006711 -0.000004469 0.000004136 11 1 0.000001338 -0.000006378 -0.000007612 12 1 0.000015338 0.000018343 0.000016598 13 1 -0.000034765 0.000043463 -0.000028711 14 8 0.000124992 0.000038996 -0.000120395 15 6 0.000082738 0.000025953 -0.000141999 16 1 -0.000025901 -0.000020284 0.000000152 17 6 0.000074186 0.000031684 0.000059377 18 1 -0.000046266 -0.000022460 -0.000012149 19 1 0.000001597 0.000006559 -0.000008759 20 1 -0.000124688 -0.000079486 0.000068670 21 1 -0.000057257 0.000016281 0.000014160 22 17 0.000010364 -0.000008291 0.000004979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141999 RMS 0.000042787 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000569499 RMS 0.000091266 Search for a saddle point. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03150 0.00172 0.00195 0.00314 0.00335 Eigenvalues --- 0.00559 0.00894 0.01640 0.02177 0.02555 Eigenvalues --- 0.03928 0.04179 0.04303 0.04518 0.04616 Eigenvalues --- 0.04630 0.04688 0.05098 0.05217 0.05368 Eigenvalues --- 0.05437 0.06274 0.06416 0.08136 0.08749 Eigenvalues --- 0.09679 0.10635 0.11643 0.12193 0.12238 Eigenvalues --- 0.12340 0.12740 0.13046 0.13497 0.14362 Eigenvalues --- 0.15319 0.15695 0.16379 0.16757 0.18895 Eigenvalues --- 0.19639 0.23759 0.25933 0.27037 0.27714 Eigenvalues --- 0.30122 0.30962 0.32978 0.33015 0.33052 Eigenvalues --- 0.33155 0.33282 0.33407 0.33922 0.34280 Eigenvalues --- 0.34376 0.35036 0.35348 0.38558 0.42015 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67729 0.52691 0.33382 -0.12499 0.12180 A38 D11 A17 D27 A18 1 0.11444 -0.08918 -0.08395 0.07938 -0.07373 RFO step: Lambda0=6.555318582D-08 Lambda=-4.22249131D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04495746 RMS(Int)= 0.00099444 Iteration 2 RMS(Cart)= 0.00145711 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 0.00002 0.00000 0.00001 0.00001 2.07539 R2 2.07493 0.00000 0.00000 0.00002 0.00002 2.07494 R3 2.87886 0.00001 0.00000 0.00001 0.00001 2.87887 R4 2.07268 -0.00003 0.00000 0.00001 0.00001 2.07269 R5 2.72790 -0.00003 0.00000 -0.00015 -0.00015 2.72776 R6 2.07579 -0.00000 0.00000 0.00006 0.00006 2.07586 R7 2.35114 0.00017 0.00000 -0.00044 -0.00044 2.35071 R8 2.84378 0.00000 0.00000 -0.00002 -0.00002 2.84377 R9 2.05885 -0.00001 0.00000 -0.00006 -0.00006 2.05879 R10 4.16794 0.00000 0.00000 -0.00041 -0.00041 4.16753 R11 2.06433 -0.00001 0.00000 -0.00007 -0.00007 2.06426 R12 2.07804 -0.00007 0.00000 -0.00027 -0.00027 2.07777 R13 2.06872 0.00001 0.00000 0.00001 0.00001 2.06873 R14 2.74983 0.00014 0.00000 0.00411 0.00411 2.75395 R15 2.59710 0.00010 0.00000 -0.00035 -0.00035 2.59675 R16 2.11388 0.00000 0.00000 -0.00031 -0.00031 2.11357 R17 2.91581 -0.00000 0.00000 0.00052 0.00052 2.91632 R18 2.11601 0.00005 0.00000 0.00037 0.00037 2.11638 R19 2.07582 -0.00001 0.00000 0.00009 0.00009 2.07591 R20 2.07903 -0.00000 0.00000 0.00005 0.00005 2.07908 R21 2.07554 -0.00014 0.00000 -0.00023 -0.00023 2.07531 A1 1.87511 0.00000 0.00000 0.00016 0.00016 1.87528 A2 1.95795 -0.00001 0.00000 -0.00028 -0.00028 1.95767 A3 1.87976 -0.00000 0.00000 0.00025 0.00025 1.88001 A4 1.93950 -0.00001 0.00000 -0.00002 -0.00002 1.93948 A5 1.87266 -0.00001 0.00000 0.00000 0.00000 1.87266 A6 1.93522 0.00002 0.00000 -0.00009 -0.00009 1.93513 A7 2.05547 -0.00009 0.00000 -0.00038 -0.00038 2.05509 A8 1.95919 0.00008 0.00000 -0.00021 -0.00021 1.95899 A9 1.91641 -0.00011 0.00000 -0.00267 -0.00267 1.91374 A10 1.95404 -0.00005 0.00000 -0.00013 -0.00013 1.95390 A11 1.75139 0.00020 0.00000 0.00258 0.00258 1.75397 A12 1.79665 -0.00001 0.00000 0.00117 0.00117 1.79782 A13 2.04638 0.00004 0.00000 0.00080 0.00080 2.04718 A14 2.00001 -0.00001 0.00000 0.00006 0.00006 2.00007 A15 1.95373 -0.00003 0.00000 -0.00029 -0.00029 1.95344 A16 1.98934 0.00001 0.00000 -0.00022 -0.00022 1.98912 A17 1.79472 -0.00004 0.00000 -0.00061 -0.00061 1.79410 A18 1.61833 0.00001 0.00000 -0.00009 -0.00009 1.61824 A19 1.96576 -0.00001 0.00000 -0.00042 -0.00042 1.96534 A20 1.84721 0.00003 0.00000 0.00118 0.00118 1.84840 A21 1.94540 -0.00001 0.00000 0.00001 0.00001 1.94541 A22 1.91611 -0.00001 0.00000 -0.00111 -0.00111 1.91500 A23 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90487 A24 1.88197 -0.00001 0.00000 0.00036 0.00036 1.88234 A25 1.89618 -0.00028 0.00000 -0.00074 -0.00074 1.89544 A26 1.95993 -0.00005 0.00000 -0.00186 -0.00186 1.95806 A27 1.97607 0.00021 0.00000 0.00221 0.00221 1.97827 A28 1.97385 -0.00006 0.00000 0.00102 0.00102 1.97487 A29 1.86538 0.00001 0.00000 0.00018 0.00018 1.86556 A30 1.81454 -0.00000 0.00000 -0.00006 -0.00006 1.81447 A31 1.86274 -0.00014 0.00000 -0.00171 -0.00171 1.86103 A32 1.92421 0.00002 0.00000 0.00058 0.00058 1.92480 A33 1.96278 -0.00003 0.00000 -0.00049 -0.00049 1.96229 A34 1.92191 0.00010 0.00000 0.00095 0.00095 1.92287 A35 1.88821 -0.00002 0.00000 -0.00070 -0.00070 1.88751 A36 1.87489 -0.00002 0.00000 -0.00009 -0.00009 1.87480 A37 1.88923 -0.00005 0.00000 -0.00028 -0.00028 1.88895 A38 3.07480 0.00057 0.00000 0.00621 0.00621 3.08101 A39 3.21554 0.00001 0.00000 -0.00411 -0.00411 3.21143 D1 1.24672 -0.00007 0.00000 0.00242 0.00242 1.24914 D2 -1.06107 0.00001 0.00000 0.00324 0.00324 -1.05783 D3 -3.04830 0.00005 0.00000 0.00355 0.00355 -3.04475 D4 -0.85281 -0.00006 0.00000 0.00242 0.00242 -0.85039 D5 3.12258 0.00002 0.00000 0.00324 0.00324 3.12582 D6 1.13535 0.00006 0.00000 0.00355 0.00355 1.13890 D7 -2.93398 -0.00006 0.00000 0.00249 0.00249 -2.93149 D8 1.04141 0.00002 0.00000 0.00331 0.00331 1.04472 D9 -0.94582 0.00005 0.00000 0.00362 0.00362 -0.94220 D10 3.10402 0.00007 0.00000 0.00377 0.00377 3.10779 D11 0.70242 0.00001 0.00000 0.00307 0.00307 0.70549 D12 -1.11145 0.00002 0.00000 0.00331 0.00331 -1.10814 D13 -0.86907 0.00004 0.00000 0.00292 0.00292 -0.86615 D14 3.01252 -0.00002 0.00000 0.00222 0.00222 3.01474 D15 1.19865 -0.00000 0.00000 0.00246 0.00246 1.20110 D16 1.02646 0.00010 0.00000 0.00545 0.00545 1.03191 D17 -1.37513 0.00004 0.00000 0.00475 0.00475 -1.37039 D18 3.09418 0.00006 0.00000 0.00499 0.00499 3.09917 D19 1.68195 0.00010 0.00000 0.02008 0.02008 1.70203 D20 -2.40955 0.00010 0.00000 0.01916 0.01915 -2.39040 D21 -0.40804 0.00018 0.00000 0.02128 0.02129 -0.38675 D22 -3.12365 -0.00004 0.00000 -0.00709 -0.00709 -3.13074 D23 -1.02988 -0.00003 0.00000 -0.00792 -0.00792 -1.03780 D24 1.01161 -0.00003 0.00000 -0.00678 -0.00678 1.00483 D25 -0.71768 0.00001 0.00000 -0.00628 -0.00628 -0.72396 D26 1.37609 0.00001 0.00000 -0.00711 -0.00711 1.36898 D27 -2.86560 0.00002 0.00000 -0.00597 -0.00597 -2.87158 D28 1.00838 -0.00000 0.00000 -0.00674 -0.00674 1.00164 D29 3.10214 0.00001 0.00000 -0.00757 -0.00757 3.09458 D30 -1.13955 0.00001 0.00000 -0.00643 -0.00643 -1.14598 D31 2.35190 0.00008 0.00000 0.05667 0.05667 2.40857 D32 -1.81671 0.00022 0.00000 0.05714 0.05714 -1.75957 D33 0.30492 0.00016 0.00000 0.05734 0.05734 0.36226 D34 1.06085 -0.00001 0.00000 0.00505 0.00505 1.06590 D35 -3.11348 -0.00004 0.00000 0.00424 0.00423 -3.10925 D36 -1.00494 -0.00006 0.00000 0.00422 0.00422 -1.00072 D37 -3.05525 0.00008 0.00000 0.00427 0.00427 -3.05099 D38 -0.94640 0.00005 0.00000 0.00345 0.00345 -0.94295 D39 1.16215 0.00003 0.00000 0.00344 0.00344 1.16558 D40 -1.12205 0.00002 0.00000 0.00353 0.00353 -1.11852 D41 0.98681 -0.00001 0.00000 0.00271 0.00271 0.98951 D42 3.09535 -0.00003 0.00000 0.00269 0.00269 3.09804 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.172272 0.001800 NO RMS Displacement 0.045383 0.001200 NO Predicted change in Energy=-2.133337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029185 0.047716 -0.077146 2 1 0 -0.080423 -0.110006 1.004176 3 1 0 1.095512 0.214461 -0.279069 4 6 0 -0.813151 1.214936 -0.576058 5 6 0 -0.393560 2.548497 -0.216681 6 6 0 -1.207186 3.695697 -0.751974 7 1 0 -0.816647 4.667821 -0.442619 8 1 0 -1.164444 3.610174 -1.847317 9 1 0 -2.256553 3.617818 -0.450006 10 1 0 0.682777 2.711878 -0.258331 11 1 0 -1.885870 1.059849 -0.397403 12 1 0 -0.256333 -0.883774 -0.580951 13 1 0 -0.742632 1.281689 -1.816202 14 8 0 -0.770148 1.429722 -3.265730 15 6 0 -1.902487 0.818082 -3.747364 16 1 0 -2.402174 1.422275 -4.544983 17 6 0 -1.635622 -0.579651 -4.344650 18 1 0 -1.227825 -1.250567 -3.576325 19 1 0 -2.545955 -1.041683 -4.754844 20 1 0 -0.892054 -0.511683 -5.149974 21 1 0 -2.697366 0.687684 -2.969267 22 17 0 -0.464584 2.874657 1.963270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098247 0.000000 3 H 1.098012 1.770542 0.000000 4 C 1.523432 2.188493 2.175350 0.000000 5 C 2.540097 2.942139 2.769287 1.443466 0.000000 6 C 3.910470 4.340165 4.200602 2.518012 1.504857 7 H 4.711091 5.046075 4.849280 3.455465 2.172921 8 H 4.153235 4.811013 4.370088 2.734350 2.092939 9 H 4.255497 4.554872 4.780000 2.805912 2.160701 10 H 2.749140 3.184247 2.531377 2.139997 1.089463 11 H 2.189614 2.567610 3.101180 1.098497 2.115590 12 H 1.096819 1.772650 1.767693 2.171325 3.454274 13 H 2.267754 3.214011 2.623076 1.243940 2.070054 14 O 3.565942 4.591141 3.725277 2.698576 3.269583 15 C 4.218449 5.172851 4.624005 3.376584 4.211522 16 H 5.269012 6.207381 5.647180 4.280228 4.902765 17 C 4.623501 5.590094 4.961719 4.254325 5.326177 18 H 3.938257 4.857818 4.291399 3.905414 5.139660 19 H 5.449678 6.333496 5.905145 5.055411 6.173906 20 H 5.186057 6.220422 5.310689 4.889596 5.826713 21 H 4.025916 4.824204 4.674080 3.091230 4.043127 22 Cl 3.521179 3.158426 3.812955 3.053582 2.205359 6 7 8 9 10 6 C 0.000000 7 H 1.092359 0.000000 8 H 1.099508 1.792417 0.000000 9 H 1.094724 1.782102 1.773482 0.000000 10 H 2.187132 2.471427 2.596929 3.081741 0.000000 11 H 2.744818 3.763342 3.021070 2.585223 3.057202 12 H 4.680269 5.581513 4.756460 4.927713 3.730244 13 H 2.678774 3.654874 2.366588 3.100959 2.550333 14 O 3.412420 4.296208 2.630919 3.863348 3.577620 15 C 4.211468 5.188533 3.456973 4.340098 4.737447 16 H 4.580760 5.465973 3.687313 4.648704 5.436487 17 C 5.600846 6.590336 4.900338 5.759562 5.736475 18 H 5.695868 6.709434 5.159485 5.876507 5.510032 19 H 6.344922 7.360993 5.657036 6.350301 6.688240 20 H 6.094568 6.999439 5.288804 6.403463 6.066268 21 H 4.023078 5.075681 3.485623 3.889302 4.782457 22 Cl 2.932254 3.021206 3.943522 3.096344 2.505683 11 12 13 14 15 11 H 0.000000 12 H 2.542980 0.000000 13 H 1.835537 2.539992 0.000000 14 O 3.099828 3.581104 1.457326 0.000000 15 C 3.358714 3.953771 2.299908 1.374141 0.000000 16 H 4.195276 5.063205 3.196887 2.073657 1.118451 17 C 4.281512 4.019995 3.264210 2.439404 1.543252 18 H 3.984544 3.170268 3.121821 2.736766 2.182598 19 H 4.882565 4.763264 4.157600 3.388037 2.210835 20 H 5.103363 4.628020 3.788475 2.708190 2.180956 21 H 2.722409 3.759278 2.345929 2.086307 1.119943 22 Cl 3.299448 4.543372 4.110872 5.433566 6.237660 16 17 18 19 20 16 H 0.000000 17 C 2.153008 0.000000 18 H 3.075952 1.098522 0.000000 19 H 2.477055 1.100200 1.780451 0.000000 20 H 2.527186 1.098208 1.770611 1.781128 0.000000 21 H 1.763419 2.150609 2.506968 2.490366 3.074593 22 Cl 6.944136 7.286524 6.948894 8.050023 7.889758 21 22 21 H 0.000000 22 Cl 5.839356 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310730 2.013496 0.233617 2 1 0 1.178446 2.517347 -0.212869 3 1 0 0.392374 2.120997 1.323300 4 6 0 0.228084 0.546469 -0.168685 5 6 0 1.198134 -0.360985 0.396226 6 6 0 1.079708 -1.815053 0.027098 7 1 0 1.843614 -2.432997 0.504425 8 1 0 0.082287 -2.131378 0.364747 9 1 0 1.128009 -1.958312 -1.057136 10 1 0 1.421695 -0.188269 1.448423 11 1 0 0.129814 0.418186 -1.255230 12 1 0 -0.588871 2.556337 -0.081113 13 1 0 -0.826319 0.051703 0.268152 14 8 0 -2.047721 -0.621833 0.690441 15 6 0 -2.938014 -0.611964 -0.356242 16 1 0 -3.468581 -1.590117 -0.468712 17 6 0 -4.025284 0.475237 -0.224094 18 1 0 -3.565730 1.472790 -0.202920 19 1 0 -4.748457 0.448648 -1.052800 20 1 0 -4.576478 0.347171 0.717100 21 1 0 -2.446999 -0.455008 -1.350496 22 17 0 3.253342 0.136139 -0.230348 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9747401 0.5771663 0.5078414 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.5359174044 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000885 0.000054 -0.000149 Ang= 0.10 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9240075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1755 1566. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1203 520. Error on total polarization charges = 0.01136 SCF Done: E(RB3LYP) = -772.564590342 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.24D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.78D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.44D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.21D-03 3.72D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.61D-07 8.44D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.29D-10 2.34D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.40D-13 5.68D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.51 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005624 -0.000004024 0.000007198 2 1 -0.000000934 0.000002256 -0.000002107 3 1 -0.000006881 -0.000005015 0.000003839 4 6 -0.000003540 0.000020248 0.000017832 5 6 0.000003345 -0.000012289 -0.000012069 6 6 0.000000640 0.000002464 -0.000001946 7 1 0.000009024 0.000004697 -0.000004807 8 1 -0.000013936 0.000016925 0.000012093 9 1 0.000006371 0.000003022 -0.000006240 10 1 0.000006672 -0.000003775 0.000000786 11 1 -0.000004864 0.000011415 -0.000010998 12 1 -0.000003037 -0.000001484 -0.000001117 13 1 -0.000020173 0.000004370 -0.000017615 14 8 -0.000013255 -0.000033554 0.000027468 15 6 -0.000026182 -0.000160162 0.000025468 16 1 -0.000012179 0.000007080 0.000001104 17 6 0.000066376 0.000064453 -0.000004075 18 1 0.000007737 0.000004852 -0.000024242 19 1 -0.000010214 0.000002790 0.000001791 20 1 0.000007702 0.000058831 -0.000032212 21 1 0.000003483 0.000013221 0.000000793 22 17 -0.000001779 0.000003679 0.000019053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160162 RMS 0.000026660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258912 RMS 0.000051724 Search for a saddle point. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03150 0.00123 0.00166 0.00315 0.00342 Eigenvalues --- 0.00600 0.00827 0.01635 0.02169 0.02469 Eigenvalues --- 0.03712 0.04002 0.04296 0.04533 0.04559 Eigenvalues --- 0.04625 0.04684 0.05018 0.05159 0.05358 Eigenvalues --- 0.05384 0.06269 0.06411 0.08144 0.08740 Eigenvalues --- 0.09677 0.10593 0.11567 0.12148 0.12238 Eigenvalues --- 0.12306 0.12712 0.12955 0.13341 0.14185 Eigenvalues --- 0.15297 0.15676 0.16327 0.16697 0.18456 Eigenvalues --- 0.19568 0.23491 0.25839 0.27000 0.27665 Eigenvalues --- 0.30113 0.30941 0.32972 0.32996 0.33020 Eigenvalues --- 0.33144 0.33280 0.33348 0.33873 0.34274 Eigenvalues --- 0.34378 0.35036 0.35349 0.38487 0.41889 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67737 0.52449 0.33316 -0.12433 0.12304 A38 D11 A17 D27 D16 1 0.11989 -0.08806 -0.08490 0.08005 0.07780 RFO step: Lambda0=4.978304470D-10 Lambda=-1.57268926D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145276 RMS(Int)= 0.00022370 Iteration 2 RMS(Cart)= 0.00030801 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07539 -0.00000 0.00000 -0.00002 -0.00002 2.07537 R2 2.07494 -0.00001 0.00000 -0.00002 -0.00002 2.07492 R3 2.87887 0.00000 0.00000 0.00006 0.00006 2.87893 R4 2.07269 0.00000 0.00000 -0.00005 -0.00005 2.07264 R5 2.72776 0.00003 0.00000 0.00015 0.00015 2.72791 R6 2.07586 0.00000 0.00000 -0.00004 -0.00004 2.07582 R7 2.35071 0.00001 0.00000 -0.00004 -0.00004 2.35066 R8 2.84377 0.00002 0.00000 0.00008 0.00008 2.84385 R9 2.05879 0.00001 0.00000 0.00003 0.00003 2.05882 R10 4.16753 0.00002 0.00000 -0.00023 -0.00023 4.16729 R11 2.06426 0.00001 0.00000 0.00003 0.00003 2.06429 R12 2.07777 -0.00001 0.00000 0.00006 0.00006 2.07783 R13 2.06873 -0.00001 0.00000 -0.00002 -0.00002 2.06870 R14 2.75395 -0.00001 0.00000 -0.00127 -0.00127 2.75267 R15 2.59675 0.00000 0.00000 0.00010 0.00010 2.59685 R16 2.11357 0.00001 0.00000 0.00027 0.00027 2.11383 R17 2.91632 -0.00008 0.00000 -0.00032 -0.00032 2.91601 R18 2.11638 -0.00000 0.00000 -0.00010 -0.00010 2.11629 R19 2.07591 -0.00002 0.00000 -0.00007 -0.00007 2.07584 R20 2.07908 0.00001 0.00000 0.00001 0.00001 2.07909 R21 2.07531 0.00003 0.00000 0.00004 0.00004 2.07536 A1 1.87528 -0.00000 0.00000 -0.00007 -0.00007 1.87521 A2 1.95767 -0.00001 0.00000 0.00002 0.00002 1.95769 A3 1.88001 0.00000 0.00000 -0.00008 -0.00008 1.87993 A4 1.93948 0.00001 0.00000 0.00002 0.00002 1.93950 A5 1.87266 -0.00000 0.00000 0.00002 0.00002 1.87268 A6 1.93513 -0.00000 0.00000 0.00007 0.00007 1.93520 A7 2.05509 -0.00004 0.00000 -0.00006 -0.00006 2.05503 A8 1.95899 -0.00002 0.00000 0.00005 0.00005 1.95903 A9 1.91374 0.00005 0.00000 0.00069 0.00069 1.91443 A10 1.95390 0.00006 0.00000 -0.00001 -0.00001 1.95389 A11 1.75397 -0.00003 0.00000 -0.00053 -0.00053 1.75344 A12 1.79782 -0.00001 0.00000 -0.00017 -0.00017 1.79765 A13 2.04718 0.00008 0.00000 -0.00012 -0.00012 2.04705 A14 2.00007 -0.00004 0.00000 -0.00006 -0.00006 2.00001 A15 1.95344 -0.00001 0.00000 -0.00004 -0.00004 1.95339 A16 1.98912 -0.00003 0.00000 0.00008 0.00008 1.98920 A17 1.79410 -0.00002 0.00000 0.00009 0.00009 1.79419 A18 1.61824 0.00001 0.00000 0.00013 0.00013 1.61837 A19 1.96534 -0.00001 0.00000 0.00006 0.00006 1.96540 A20 1.84840 0.00003 0.00000 -0.00001 -0.00001 1.84839 A21 1.94541 0.00001 0.00000 -0.00002 -0.00002 1.94539 A22 1.91500 -0.00001 0.00000 0.00016 0.00016 1.91516 A23 1.90487 0.00000 0.00000 -0.00001 -0.00001 1.90486 A24 1.88234 -0.00001 0.00000 -0.00019 -0.00019 1.88215 A25 1.89544 0.00015 0.00000 0.00024 0.00024 1.89568 A26 1.95806 0.00005 0.00000 0.00111 0.00111 1.95917 A27 1.97827 -0.00011 0.00000 -0.00082 -0.00082 1.97746 A28 1.97487 0.00001 0.00000 -0.00053 -0.00053 1.97434 A29 1.86556 -0.00005 0.00000 -0.00032 -0.00032 1.86524 A30 1.81447 -0.00002 0.00000 -0.00018 -0.00018 1.81429 A31 1.86103 0.00013 0.00000 0.00078 0.00078 1.86181 A32 1.92480 0.00004 0.00000 -0.00006 -0.00006 1.92474 A33 1.96229 -0.00001 0.00000 -0.00006 -0.00006 1.96223 A34 1.92287 -0.00008 0.00000 -0.00023 -0.00023 1.92264 A35 1.88751 -0.00000 0.00000 0.00025 0.00025 1.88775 A36 1.87480 0.00002 0.00000 0.00017 0.00017 1.87496 A37 1.88895 0.00003 0.00000 -0.00005 -0.00005 1.88891 A38 3.08101 -0.00026 0.00000 -0.00078 -0.00078 3.08023 A39 3.21143 -0.00001 0.00000 0.00103 0.00103 3.21246 D1 1.24914 0.00002 0.00000 -0.00226 -0.00226 1.24688 D2 -1.05783 -0.00001 0.00000 -0.00224 -0.00224 -1.06007 D3 -3.04475 -0.00001 0.00000 -0.00248 -0.00248 -3.04723 D4 -0.85039 0.00002 0.00000 -0.00221 -0.00221 -0.85260 D5 3.12582 -0.00001 0.00000 -0.00218 -0.00218 3.12365 D6 1.13890 -0.00001 0.00000 -0.00242 -0.00242 1.13648 D7 -2.93149 0.00001 0.00000 -0.00230 -0.00230 -2.93379 D8 1.04472 -0.00001 0.00000 -0.00227 -0.00227 1.04245 D9 -0.94220 -0.00001 0.00000 -0.00251 -0.00251 -0.94471 D10 3.10779 -0.00000 0.00000 -0.00067 -0.00067 3.10712 D11 0.70549 0.00000 0.00000 -0.00057 -0.00057 0.70492 D12 -1.10814 0.00002 0.00000 -0.00068 -0.00068 -1.10882 D13 -0.86615 -0.00001 0.00000 -0.00067 -0.00067 -0.86682 D14 3.01474 -0.00001 0.00000 -0.00057 -0.00057 3.01416 D15 1.20110 0.00000 0.00000 -0.00068 -0.00068 1.20042 D16 1.03191 -0.00002 0.00000 -0.00112 -0.00112 1.03079 D17 -1.37039 -0.00002 0.00000 -0.00102 -0.00102 -1.37141 D18 3.09917 -0.00000 0.00000 -0.00113 -0.00113 3.09804 D19 1.70203 -0.00008 0.00000 -0.00614 -0.00614 1.69589 D20 -2.39040 -0.00013 0.00000 -0.00596 -0.00596 -2.39636 D21 -0.38675 -0.00012 0.00000 -0.00637 -0.00637 -0.39312 D22 -3.13074 0.00002 0.00000 0.00255 0.00255 -3.12819 D23 -1.03780 0.00001 0.00000 0.00277 0.00277 -1.03503 D24 1.00483 0.00001 0.00000 0.00253 0.00253 1.00736 D25 -0.72396 0.00001 0.00000 0.00240 0.00240 -0.72156 D26 1.36898 -0.00000 0.00000 0.00262 0.00262 1.37160 D27 -2.87158 0.00000 0.00000 0.00238 0.00238 -2.86920 D28 1.00164 -0.00000 0.00000 0.00261 0.00261 1.00425 D29 3.09458 -0.00001 0.00000 0.00284 0.00284 3.09741 D30 -1.14598 -0.00001 0.00000 0.00260 0.00260 -1.14338 D31 2.40857 -0.00009 0.00000 -0.03117 -0.03117 2.37740 D32 -1.75957 -0.00020 0.00000 -0.03135 -0.03135 -1.79092 D33 0.36226 -0.00011 0.00000 -0.03134 -0.03134 0.33091 D34 1.06590 0.00001 0.00000 -0.00271 -0.00271 1.06319 D35 -3.10925 0.00003 0.00000 -0.00248 -0.00248 -3.11172 D36 -1.00072 0.00001 0.00000 -0.00274 -0.00274 -1.00346 D37 -3.05099 -0.00003 0.00000 -0.00207 -0.00207 -3.05305 D38 -0.94295 -0.00002 0.00000 -0.00183 -0.00183 -0.94478 D39 1.16558 -0.00004 0.00000 -0.00209 -0.00209 1.16349 D40 -1.11852 -0.00002 0.00000 -0.00207 -0.00207 -1.12059 D41 0.98951 -0.00000 0.00000 -0.00183 -0.00183 0.98768 D42 3.09804 -0.00002 0.00000 -0.00209 -0.00209 3.09595 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.086646 0.001800 NO RMS Displacement 0.021454 0.001200 NO Predicted change in Energy=-7.888587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021730 0.049018 -0.064145 2 1 0 -0.086150 -0.101423 1.018378 3 1 0 1.088376 0.209424 -0.269436 4 6 0 -0.816212 1.217109 -0.568491 5 6 0 -0.391009 2.550809 -0.215968 6 6 0 -1.199884 3.698548 -0.757388 7 1 0 -0.803933 4.670767 -0.455230 8 1 0 -1.159800 3.605414 -1.852242 9 1 0 -2.249050 3.627929 -0.452995 10 1 0 0.686030 2.709402 -0.258463 11 1 0 -1.889436 1.067279 -0.388508 12 1 0 -0.269305 -0.884265 -0.561376 13 1 0 -0.746408 1.278186 -1.808947 14 8 0 -0.776094 1.420816 -3.258296 15 6 0 -1.907523 0.804770 -3.736595 16 1 0 -2.428023 1.418842 -4.513283 17 6 0 -1.630201 -0.575345 -4.368645 18 1 0 -1.199189 -1.256288 -3.622177 19 1 0 -2.540490 -1.042162 -4.773499 20 1 0 -0.901783 -0.478373 -5.184804 21 1 0 -2.688304 0.646673 -2.949484 22 17 0 -0.460882 2.888461 1.962145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098237 0.000000 3 H 1.098002 1.770480 0.000000 4 C 1.523466 2.188531 2.175389 0.000000 5 C 2.540151 2.941239 2.770112 1.443547 0.000000 6 C 3.910499 4.339761 4.200978 2.518021 1.504898 7 H 4.711182 5.045843 4.849632 3.455537 2.173010 8 H 4.152260 4.809763 4.369476 2.733143 2.092994 9 H 4.256319 4.555342 4.781033 2.806852 2.160714 10 H 2.748945 3.182345 2.532171 2.140043 1.089481 11 H 2.189663 2.568469 3.101203 1.098478 2.115637 12 H 1.096794 1.772572 1.767678 2.171389 3.454541 13 H 2.268309 3.214502 2.622743 1.243918 2.069652 14 O 3.566645 4.591642 3.725185 2.697806 3.268170 15 C 4.216642 5.171881 4.620718 3.376072 4.212278 16 H 5.260470 6.196358 5.642517 4.266148 4.888527 17 C 4.652680 5.623941 4.980968 4.279794 5.343516 18 H 3.981716 4.909920 4.315338 3.948336 5.171982 19 H 5.471166 6.360394 5.917915 5.075384 6.188764 20 H 5.229930 6.267919 5.347396 4.918569 5.841760 21 H 4.003332 4.803622 4.651576 3.082086 4.046655 22 Cl 3.521534 3.157614 3.815415 3.053489 2.205237 6 7 8 9 10 6 C 0.000000 7 H 1.092376 0.000000 8 H 1.099539 1.792557 0.000000 9 H 1.094711 1.782100 1.773376 0.000000 10 H 2.187238 2.470964 2.598088 3.081596 0.000000 11 H 2.745020 3.764027 3.019439 2.586583 3.057206 12 H 4.680446 5.581709 4.755685 4.928593 3.730799 13 H 2.677605 3.653145 2.364055 3.101262 2.550344 14 O 3.409135 4.291868 2.626154 3.861432 3.577325 15 C 4.213120 5.189528 3.457381 4.343834 4.738306 16 H 4.562032 5.447980 3.670235 4.625801 5.428293 17 C 5.611819 6.596911 4.902276 5.777785 5.748746 18 H 5.723410 6.731698 5.174009 5.916206 5.531303 19 H 6.356155 7.368896 5.660389 6.368786 6.698522 20 H 6.094058 6.992287 5.277296 6.408342 6.078806 21 H 4.041612 5.095635 3.506339 3.913220 4.783574 22 Cl 2.932273 3.022913 3.943609 3.094715 2.505708 11 12 13 14 15 11 H 0.000000 12 H 2.542289 0.000000 13 H 1.835385 2.541703 0.000000 14 O 3.098419 3.583799 1.456653 0.000000 15 C 3.358410 3.952039 2.299595 1.374196 0.000000 16 H 4.174618 5.057859 3.187640 2.074576 1.118593 17 C 4.313572 4.054968 3.281573 2.438654 1.543085 18 H 4.041288 3.220495 3.149027 2.734649 2.182381 19 H 4.909353 4.788026 4.170289 3.387505 2.210650 20 H 5.135070 4.684107 3.808681 2.708163 2.180660 21 H 2.715455 3.728055 2.338930 2.085955 1.119891 22 Cl 3.298945 4.542942 4.110431 5.431974 6.237802 16 17 18 19 20 16 H 0.000000 17 C 2.152724 0.000000 18 H 3.075780 1.098485 0.000000 19 H 2.477276 1.100204 1.780584 0.000000 20 H 2.525821 1.098231 1.770708 1.781120 0.000000 21 H 1.763365 2.151029 2.508234 2.490189 3.074742 22 Cl 6.925359 7.310551 6.993475 8.071149 7.912575 21 22 21 H 0.000000 22 Cl 5.840473 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317137 2.016450 0.226230 2 1 0 1.188231 2.517038 -0.217316 3 1 0 0.393915 2.126427 1.316010 4 6 0 0.232694 0.548626 -0.172905 5 6 0 1.199611 -0.359376 0.396685 6 6 0 1.078706 -1.814215 0.031245 7 1 0 1.838608 -2.433001 0.513883 8 1 0 0.078712 -2.126635 0.364998 9 1 0 1.131590 -1.960763 -1.052322 10 1 0 1.421145 -0.184205 1.448924 11 1 0 0.137018 0.417969 -1.259380 12 1 0 -0.579510 2.560849 -0.094098 13 1 0 -0.823446 0.056093 0.262196 14 8 0 -2.046034 -0.615936 0.681115 15 6 0 -2.936090 -0.600059 -0.365768 16 1 0 -3.446179 -1.586063 -0.503079 17 6 0 -4.046048 0.460112 -0.207199 18 1 0 -3.607539 1.466103 -0.158600 19 1 0 -4.767281 0.440183 -1.037786 20 1 0 -4.595815 0.295359 0.729136 21 1 0 -2.447817 -0.408549 -1.355248 22 17 0 3.257093 0.131615 -0.226822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9875320 0.5752394 0.5064471 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.3860455678 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000223 -0.000022 -0.000015 Ang= -0.03 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1174 572. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1203 522. Error on total polarization charges = 0.01136 SCF Done: E(RB3LYP) = -772.564597239 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.23D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.77D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.40D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.64D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.54D-07 8.47D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.25D-10 2.29D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.39D-13 5.64D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.46 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004431 0.000000553 0.000003126 2 1 -0.000005212 0.000000611 0.000005954 3 1 -0.000000795 -0.000000855 0.000001712 4 6 0.000002366 -0.000004238 0.000009574 5 6 -0.000002285 -0.000004405 -0.000002232 6 6 -0.000001285 -0.000001232 -0.000000912 7 1 0.000000695 -0.000002199 0.000002760 8 1 0.000004288 0.000002428 0.000014076 9 1 -0.000000658 0.000000892 0.000000110 10 1 -0.000002272 -0.000001363 0.000001010 11 1 -0.000001727 0.000000303 -0.000002130 12 1 0.000000998 0.000002431 -0.000001020 13 1 -0.000002956 0.000002819 -0.000001968 14 8 0.000021090 0.000017044 -0.000023105 15 6 0.000011600 -0.000007121 -0.000026205 16 1 -0.000000557 -0.000001938 -0.000000170 17 6 0.000009092 0.000003368 0.000014535 18 1 -0.000005586 -0.000002184 0.000000478 19 1 0.000002024 0.000001278 -0.000002793 20 1 -0.000019077 -0.000007770 0.000010548 21 1 -0.000007154 0.000003066 -0.000000905 22 17 0.000001843 -0.000001491 -0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026205 RMS 0.000007422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092114 RMS 0.000014934 Search for a saddle point. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03145 0.00160 0.00170 0.00326 0.00347 Eigenvalues --- 0.00611 0.00865 0.01640 0.02175 0.02501 Eigenvalues --- 0.03822 0.04040 0.04300 0.04532 0.04590 Eigenvalues --- 0.04628 0.04684 0.05064 0.05247 0.05368 Eigenvalues --- 0.05398 0.06281 0.06503 0.08397 0.08756 Eigenvalues --- 0.09714 0.10632 0.11588 0.12177 0.12277 Eigenvalues --- 0.12312 0.12716 0.13002 0.13368 0.14204 Eigenvalues --- 0.15302 0.15682 0.16366 0.16697 0.18539 Eigenvalues --- 0.19569 0.23636 0.25890 0.27005 0.27670 Eigenvalues --- 0.30108 0.30944 0.32975 0.33003 0.33052 Eigenvalues --- 0.33150 0.33283 0.33364 0.33920 0.34278 Eigenvalues --- 0.34379 0.35036 0.35346 0.38473 0.41955 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67742 0.52585 0.33299 -0.12450 0.12237 A38 D11 A17 D27 D16 1 0.11541 -0.08883 -0.08463 0.07992 0.07555 RFO step: Lambda0=7.051774061D-10 Lambda=-6.34603899D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411513 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07537 0.00001 0.00000 0.00001 0.00001 2.07538 R2 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R3 2.87893 -0.00000 0.00000 -0.00001 -0.00001 2.87893 R4 2.07264 -0.00000 0.00000 0.00000 0.00000 2.07264 R5 2.72791 -0.00001 0.00000 -0.00002 -0.00002 2.72789 R6 2.07582 0.00000 0.00000 0.00001 0.00001 2.07583 R7 2.35066 0.00003 0.00000 -0.00002 -0.00002 2.35065 R8 2.84385 -0.00001 0.00000 -0.00000 -0.00000 2.84384 R9 2.05882 -0.00000 0.00000 -0.00001 -0.00001 2.05881 R10 4.16729 -0.00000 0.00000 -0.00014 -0.00014 4.16716 R11 2.06429 -0.00000 0.00000 -0.00001 -0.00001 2.06428 R12 2.07783 -0.00001 0.00000 -0.00006 -0.00006 2.07776 R13 2.06870 0.00000 0.00000 -0.00000 -0.00000 2.06870 R14 2.75267 0.00002 0.00000 0.00050 0.00050 2.75318 R15 2.59685 0.00002 0.00000 -0.00000 -0.00000 2.59685 R16 2.11383 -0.00000 0.00000 -0.00002 -0.00002 2.11381 R17 2.91601 -0.00001 0.00000 -0.00002 -0.00002 2.91599 R18 2.11629 0.00001 0.00000 0.00004 0.00004 2.11633 R19 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 R20 2.07909 -0.00000 0.00000 0.00001 0.00001 2.07909 R21 2.07536 -0.00002 0.00000 -0.00004 -0.00004 2.07532 A1 1.87521 0.00000 0.00000 0.00001 0.00001 1.87522 A2 1.95769 -0.00000 0.00000 -0.00004 -0.00004 1.95765 A3 1.87993 0.00000 0.00000 0.00006 0.00006 1.87999 A4 1.93950 -0.00000 0.00000 -0.00001 -0.00001 1.93949 A5 1.87268 -0.00000 0.00000 -0.00001 -0.00001 1.87267 A6 1.93520 0.00000 0.00000 -0.00000 -0.00000 1.93520 A7 2.05503 -0.00002 0.00000 -0.00007 -0.00007 2.05496 A8 1.95903 0.00001 0.00000 -0.00003 -0.00003 1.95901 A9 1.91443 -0.00002 0.00000 -0.00029 -0.00029 1.91414 A10 1.95389 -0.00001 0.00000 -0.00001 -0.00001 1.95387 A11 1.75344 0.00003 0.00000 0.00031 0.00031 1.75376 A12 1.79765 -0.00000 0.00000 0.00014 0.00014 1.79779 A13 2.04705 0.00001 0.00000 0.00010 0.00010 2.04715 A14 2.00001 -0.00000 0.00000 -0.00001 -0.00001 2.00000 A15 1.95339 -0.00000 0.00000 0.00001 0.00001 1.95340 A16 1.98920 0.00000 0.00000 -0.00002 -0.00002 1.98919 A17 1.79419 -0.00001 0.00000 -0.00011 -0.00011 1.79408 A18 1.61837 0.00000 0.00000 -0.00002 -0.00002 1.61835 A19 1.96540 -0.00000 0.00000 -0.00007 -0.00007 1.96532 A20 1.84839 0.00000 0.00000 0.00018 0.00018 1.84857 A21 1.94539 -0.00000 0.00000 0.00001 0.00001 1.94541 A22 1.91516 0.00000 0.00000 -0.00014 -0.00014 1.91502 A23 1.90486 0.00000 0.00000 -0.00001 -0.00001 1.90486 A24 1.88215 0.00000 0.00000 0.00004 0.00004 1.88219 A25 1.89568 -0.00006 0.00000 -0.00034 -0.00034 1.89534 A26 1.95917 -0.00001 0.00000 -0.00016 -0.00016 1.95901 A27 1.97746 0.00003 0.00000 0.00021 0.00021 1.97767 A28 1.97434 -0.00001 0.00000 0.00008 0.00008 1.97443 A29 1.86524 0.00001 0.00000 0.00002 0.00002 1.86526 A30 1.81429 -0.00000 0.00000 -0.00004 -0.00004 1.81425 A31 1.86181 -0.00002 0.00000 -0.00013 -0.00013 1.86168 A32 1.92474 0.00000 0.00000 0.00006 0.00006 1.92480 A33 1.96223 -0.00000 0.00000 -0.00003 -0.00003 1.96220 A34 1.92264 0.00001 0.00000 0.00005 0.00005 1.92269 A35 1.88775 -0.00000 0.00000 -0.00006 -0.00006 1.88769 A36 1.87496 -0.00000 0.00000 0.00003 0.00003 1.87499 A37 1.88891 -0.00001 0.00000 -0.00005 -0.00005 1.88886 A38 3.08023 0.00009 0.00000 0.00084 0.00084 3.08108 A39 3.21246 0.00001 0.00000 -0.00015 -0.00015 3.21232 D1 1.24688 -0.00001 0.00000 0.00054 0.00054 1.24741 D2 -1.06007 0.00000 0.00000 0.00066 0.00066 -1.05941 D3 -3.04723 0.00001 0.00000 0.00068 0.00068 -3.04655 D4 -0.85260 -0.00001 0.00000 0.00056 0.00056 -0.85204 D5 3.12365 0.00000 0.00000 0.00068 0.00068 3.12433 D6 1.13648 0.00001 0.00000 0.00070 0.00070 1.13719 D7 -2.93379 -0.00001 0.00000 0.00058 0.00058 -2.93321 D8 1.04245 0.00000 0.00000 0.00070 0.00070 1.04316 D9 -0.94471 0.00001 0.00000 0.00072 0.00072 -0.94399 D10 3.10712 0.00001 0.00000 0.00082 0.00082 3.10794 D11 0.70492 0.00000 0.00000 0.00073 0.00073 0.70565 D12 -1.10882 0.00001 0.00000 0.00076 0.00076 -1.10806 D13 -0.86682 0.00001 0.00000 0.00069 0.00069 -0.86613 D14 3.01416 -0.00000 0.00000 0.00060 0.00060 3.01476 D15 1.20042 0.00000 0.00000 0.00063 0.00063 1.20105 D16 1.03079 0.00002 0.00000 0.00100 0.00100 1.03179 D17 -1.37141 0.00001 0.00000 0.00091 0.00091 -1.37050 D18 3.09804 0.00001 0.00000 0.00094 0.00094 3.09897 D19 1.69589 0.00001 0.00000 -0.00029 -0.00029 1.69560 D20 -2.39636 0.00001 0.00000 -0.00032 -0.00032 -2.39668 D21 -0.39312 0.00002 0.00000 -0.00007 -0.00007 -0.39319 D22 -3.12819 -0.00001 0.00000 -0.00055 -0.00055 -3.12874 D23 -1.03503 -0.00001 0.00000 -0.00065 -0.00065 -1.03568 D24 1.00736 -0.00000 0.00000 -0.00050 -0.00050 1.00687 D25 -0.72156 0.00000 0.00000 -0.00046 -0.00046 -0.72202 D26 1.37160 0.00000 0.00000 -0.00056 -0.00056 1.37104 D27 -2.86920 0.00000 0.00000 -0.00040 -0.00040 -2.86960 D28 1.00425 -0.00000 0.00000 -0.00054 -0.00054 1.00372 D29 3.09741 -0.00000 0.00000 -0.00064 -0.00064 3.09677 D30 -1.14338 0.00000 0.00000 -0.00049 -0.00049 -1.14387 D31 2.37740 0.00002 0.00000 0.00536 0.00536 2.38277 D32 -1.79092 0.00004 0.00000 0.00541 0.00541 -1.78551 D33 0.33091 0.00003 0.00000 0.00547 0.00547 0.33638 D34 1.06319 -0.00000 0.00000 0.00020 0.00020 1.06339 D35 -3.11172 -0.00001 0.00000 0.00014 0.00014 -3.11158 D36 -1.00346 -0.00001 0.00000 0.00009 0.00009 -1.00336 D37 -3.05305 0.00001 0.00000 0.00014 0.00014 -3.05291 D38 -0.94478 0.00001 0.00000 0.00008 0.00008 -0.94470 D39 1.16349 0.00000 0.00000 0.00003 0.00003 1.16352 D40 -1.12059 0.00000 0.00000 0.00005 0.00005 -1.12054 D41 0.98768 -0.00000 0.00000 -0.00001 -0.00001 0.98767 D42 3.09595 -0.00000 0.00000 -0.00006 -0.00006 3.09589 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.016371 0.001800 NO RMS Displacement 0.004115 0.001200 NO Predicted change in Energy=-3.169494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021956 0.048898 -0.067526 2 1 0 -0.086386 -0.103270 1.014713 3 1 0 1.088631 0.210095 -0.272058 4 6 0 -0.816240 1.217438 -0.570398 5 6 0 -0.391292 2.550735 -0.216078 6 6 0 -1.200893 3.699119 -0.755037 7 1 0 -0.805271 4.670906 -0.451081 8 1 0 -1.161114 3.608343 -1.850066 9 1 0 -2.249923 3.627437 -0.450431 10 1 0 0.685660 2.709766 -0.259010 11 1 0 -1.889424 1.067150 -0.390533 12 1 0 -0.268433 -0.883707 -0.566405 13 1 0 -0.746310 1.279747 -1.810776 14 8 0 -0.775432 1.422641 -3.260378 15 6 0 -1.906637 0.806292 -3.738815 16 1 0 -2.424053 1.417876 -4.519497 17 6 0 -1.630260 -0.577101 -4.364056 18 1 0 -1.202501 -1.255614 -3.613513 19 1 0 -2.540392 -1.043979 -4.769200 20 1 0 -0.899610 -0.485125 -5.178770 21 1 0 -2.689770 0.652975 -2.953066 22 17 0 -0.459846 2.884969 1.962531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098242 0.000000 3 H 1.098004 1.770493 0.000000 4 C 1.523463 2.188501 2.175381 0.000000 5 C 2.540084 2.941353 2.769819 1.443538 0.000000 6 C 3.910517 4.339620 4.201008 2.518092 1.504897 7 H 4.711090 5.045602 4.849510 3.455546 2.172954 8 H 4.152921 4.810205 4.370303 2.733663 2.093102 9 H 4.256053 4.554747 4.780793 2.806765 2.160722 10 H 2.749070 3.183017 2.531977 2.140025 1.089477 11 H 2.189645 2.568180 3.101192 1.098482 2.115623 12 H 1.096795 1.772614 1.767672 2.171387 3.454448 13 H 2.268071 3.214285 2.622750 1.243910 2.069905 14 O 3.566133 4.591252 3.724923 2.698105 3.269238 15 C 4.215623 5.170749 4.620116 3.375925 4.212959 16 H 5.260904 6.197263 5.642555 4.268563 4.892331 17 C 4.645629 5.615979 4.975589 4.274908 5.340797 18 H 3.971785 4.898376 4.308469 3.940271 5.166131 19 H 5.464957 6.353010 5.913273 5.071158 6.186397 20 H 5.221042 6.258305 5.339686 4.913529 5.839789 21 H 4.005585 4.805496 4.654058 3.083155 4.046677 22 Cl 3.520875 3.157120 3.813938 3.053425 2.205165 6 7 8 9 10 6 C 0.000000 7 H 1.092372 0.000000 8 H 1.099505 1.792435 0.000000 9 H 1.094709 1.782091 1.773372 0.000000 10 H 2.187222 2.470999 2.597974 3.081624 0.000000 11 H 2.744850 3.763790 3.019658 2.586236 3.057212 12 H 4.680529 5.581686 4.756383 4.928506 3.730661 13 H 2.678542 3.654067 2.365579 3.102102 2.550190 14 O 3.411759 4.294679 2.629643 3.864072 3.577665 15 C 4.215383 5.192056 3.460443 4.346283 4.738381 16 H 4.568517 5.454784 3.676823 4.633550 5.430566 17 C 5.612079 6.597996 4.904914 5.777420 5.746162 18 H 5.720163 6.729220 5.173928 5.911545 5.526489 19 H 6.356472 7.369987 5.662848 6.368537 6.696254 20 H 6.096563 6.996042 5.282531 6.410437 6.076549 21 H 4.040678 5.094608 3.505367 3.912042 4.783498 22 Cl 2.932092 3.022319 3.943468 3.094838 2.505619 11 12 13 14 15 11 H 0.000000 12 H 2.542516 0.000000 13 H 1.835483 2.541133 0.000000 14 O 3.098929 3.582426 1.456919 0.000000 15 C 3.358472 3.950188 2.299533 1.374195 0.000000 16 H 4.178179 5.056770 3.189212 2.074453 1.118580 17 C 4.308087 4.046076 3.278489 2.438812 1.543077 18 H 4.031711 3.208686 3.144205 2.734985 2.182421 19 H 4.904421 4.780269 4.167818 3.387601 2.210620 20 H 5.129961 4.672382 3.805477 2.708361 2.180672 21 H 2.716371 3.731007 2.339809 2.086028 1.119912 22 Cl 3.299253 4.542585 4.110553 5.432934 6.238545 16 17 18 19 20 16 H 0.000000 17 C 2.152720 0.000000 18 H 3.075800 1.098486 0.000000 19 H 2.477219 1.100208 1.780549 0.000000 20 H 2.525863 1.098210 1.770712 1.781076 0.000000 21 H 1.763345 2.150939 2.508161 2.490041 3.074687 22 Cl 6.930163 7.306264 6.984857 8.067311 7.908799 21 22 21 H 0.000000 22 Cl 5.841015 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314850 2.014813 0.227189 2 1 0 1.184971 2.516494 -0.217040 3 1 0 0.392630 2.124390 1.316939 4 6 0 0.231589 0.547074 -0.172497 5 6 0 1.199676 -0.360163 0.396301 6 6 0 1.080829 -1.814859 0.029625 7 1 0 1.841936 -2.432840 0.511384 8 1 0 0.081581 -2.129307 0.363597 9 1 0 1.133472 -1.960381 -1.054091 10 1 0 1.420998 -0.185592 1.448680 11 1 0 0.135630 0.416790 -1.258996 12 1 0 -0.582728 2.558373 -0.091961 13 1 0 -0.824034 0.053740 0.262923 14 8 0 -2.046775 -0.618199 0.682465 15 6 0 -2.937006 -0.601883 -0.364261 16 1 0 -3.451345 -1.586147 -0.498051 17 6 0 -4.042346 0.463615 -0.209264 18 1 0 -3.599564 1.467906 -0.164384 19 1 0 -4.763810 0.443807 -1.039659 20 1 0 -4.592683 0.304583 0.727701 21 1 0 -2.448199 -0.415899 -1.354555 22 17 0 3.256459 0.134005 -0.226751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9859125 0.5755033 0.5066263 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.4044081260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000154 0.000008 -0.000097 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1742 1740. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1742 1740. Error on total polarization charges = 0.01136 SCF Done: E(RB3LYP) = -772.564597545 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.23D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.77D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.41D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.65D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.55D-07 8.47D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.27D-10 2.31D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.40D-13 5.66D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.48 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001498 -0.000000836 0.000000647 2 1 -0.000002709 -0.000000773 0.000000176 3 1 -0.000001659 -0.000001362 0.000001455 4 6 -0.000001006 0.000000177 0.000000272 5 6 -0.000000329 -0.000000738 0.000000516 6 6 0.000000540 0.000000201 0.000000296 7 1 0.000000955 -0.000000218 0.000000583 8 1 0.000000668 0.000000931 -0.000000043 9 1 0.000000369 0.000000454 -0.000000711 10 1 -0.000000155 -0.000001121 0.000001585 11 1 -0.000000989 0.000000243 -0.000000795 12 1 -0.000001931 -0.000000773 0.000000103 13 1 -0.000000266 0.000000100 -0.000000103 14 8 0.000001860 -0.000000999 0.000001146 15 6 0.000001390 -0.000000878 -0.000000906 16 1 0.000002003 0.000001349 -0.000000960 17 6 0.000001467 0.000001137 -0.000000520 18 1 0.000000068 0.000000664 -0.000000572 19 1 0.000000986 0.000001243 -0.000001445 20 1 0.000001728 0.000000843 -0.000000393 21 1 0.000000493 0.000001360 -0.000001433 22 17 -0.000001988 -0.000001005 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000001053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001596 RMS 0.000000454 Search for a saddle point. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03145 0.00163 0.00169 0.00326 0.00347 Eigenvalues --- 0.00625 0.00862 0.01639 0.02172 0.02486 Eigenvalues --- 0.03772 0.04021 0.04299 0.04533 0.04589 Eigenvalues --- 0.04627 0.04684 0.05051 0.05215 0.05368 Eigenvalues --- 0.05390 0.06279 0.06497 0.08368 0.08751 Eigenvalues --- 0.09700 0.10631 0.11575 0.12178 0.12274 Eigenvalues --- 0.12306 0.12710 0.12999 0.13342 0.14188 Eigenvalues --- 0.15298 0.15678 0.16363 0.16687 0.18468 Eigenvalues --- 0.19562 0.23643 0.25889 0.27002 0.27673 Eigenvalues --- 0.30105 0.30943 0.32975 0.33004 0.33051 Eigenvalues --- 0.33149 0.33283 0.33357 0.33918 0.34278 Eigenvalues --- 0.34379 0.35036 0.35346 0.38464 0.41948 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67738 0.52554 0.33288 -0.12444 0.12239 A38 D11 A17 D27 D16 1 0.11652 -0.08887 -0.08474 0.07999 0.07603 RFO step: Lambda0=3.483988098D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07537 R2 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 R3 2.87893 0.00000 0.00000 0.00000 0.00000 2.87893 R4 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R5 2.72789 0.00000 0.00000 0.00001 0.00001 2.72790 R6 2.07583 -0.00000 0.00000 -0.00000 -0.00000 2.07583 R7 2.35065 -0.00000 0.00000 -0.00002 -0.00002 2.35062 R8 2.84384 0.00000 0.00000 0.00001 0.00001 2.84385 R9 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R10 4.16716 0.00000 0.00000 -0.00005 -0.00005 4.16711 R11 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R12 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 R13 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 R14 2.75318 -0.00000 0.00000 0.00001 0.00001 2.75319 R15 2.59685 0.00000 0.00000 -0.00000 -0.00000 2.59685 R16 2.11381 0.00000 0.00000 0.00001 0.00001 2.11382 R17 2.91599 -0.00000 0.00000 -0.00000 -0.00000 2.91599 R18 2.11633 0.00000 0.00000 0.00000 0.00000 2.11633 R19 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 R20 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R21 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A1 1.87522 -0.00000 0.00000 0.00000 0.00000 1.87522 A2 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A3 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A4 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A5 1.87267 -0.00000 0.00000 -0.00000 -0.00000 1.87267 A6 1.93520 0.00000 0.00000 -0.00000 -0.00000 1.93520 A7 2.05496 -0.00000 0.00000 -0.00000 -0.00000 2.05495 A8 1.95901 0.00000 0.00000 -0.00000 -0.00000 1.95900 A9 1.91414 -0.00000 0.00000 -0.00003 -0.00003 1.91411 A10 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A11 1.75376 0.00000 0.00000 0.00003 0.00003 1.75378 A12 1.79779 0.00000 0.00000 0.00002 0.00002 1.79781 A13 2.04715 0.00000 0.00000 0.00001 0.00001 2.04716 A14 2.00000 -0.00000 0.00000 -0.00000 -0.00000 1.99999 A15 1.95340 -0.00000 0.00000 -0.00001 -0.00001 1.95339 A16 1.98919 -0.00000 0.00000 -0.00000 -0.00000 1.98918 A17 1.79408 -0.00000 0.00000 -0.00000 -0.00000 1.79408 A18 1.61835 0.00000 0.00000 0.00001 0.00001 1.61836 A19 1.96532 -0.00000 0.00000 -0.00001 -0.00001 1.96532 A20 1.84857 0.00000 0.00000 0.00002 0.00002 1.84859 A21 1.94541 -0.00000 0.00000 -0.00000 -0.00000 1.94540 A22 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A23 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A24 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88219 A25 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A26 1.95901 0.00000 0.00000 0.00001 0.00001 1.95902 A27 1.97767 -0.00000 0.00000 -0.00000 -0.00000 1.97766 A28 1.97443 -0.00000 0.00000 -0.00000 -0.00000 1.97443 A29 1.86526 -0.00000 0.00000 -0.00000 -0.00000 1.86526 A30 1.81425 -0.00000 0.00000 -0.00001 -0.00001 1.81425 A31 1.86168 0.00000 0.00000 0.00000 0.00000 1.86169 A32 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A33 1.96220 -0.00000 0.00000 -0.00000 -0.00000 1.96220 A34 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A35 1.88769 0.00000 0.00000 0.00000 0.00000 1.88770 A36 1.87499 0.00000 0.00000 0.00000 0.00000 1.87500 A37 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A38 3.08108 0.00000 0.00000 0.00008 0.00008 3.08116 A39 3.21232 -0.00000 0.00000 -0.00004 -0.00004 3.21228 D1 1.24741 -0.00000 0.00000 -0.00001 -0.00001 1.24741 D2 -1.05941 -0.00000 0.00000 0.00000 0.00000 -1.05940 D3 -3.04655 0.00000 0.00000 -0.00000 -0.00000 -3.04655 D4 -0.85204 -0.00000 0.00000 -0.00001 -0.00001 -0.85205 D5 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D6 1.13719 0.00000 0.00000 -0.00000 -0.00000 1.13718 D7 -2.93321 -0.00000 0.00000 -0.00001 -0.00001 -2.93322 D8 1.04316 -0.00000 0.00000 0.00000 0.00000 1.04316 D9 -0.94399 0.00000 0.00000 0.00000 0.00000 -0.94399 D10 3.10794 0.00000 0.00000 0.00001 0.00001 3.10795 D11 0.70565 -0.00000 0.00000 0.00002 0.00002 0.70567 D12 -1.10806 0.00000 0.00000 0.00001 0.00001 -1.10805 D13 -0.86613 0.00000 0.00000 0.00000 0.00000 -0.86613 D14 3.01476 -0.00000 0.00000 0.00001 0.00001 3.01477 D15 1.20105 0.00000 0.00000 0.00000 0.00000 1.20105 D16 1.03179 0.00000 0.00000 0.00004 0.00004 1.03183 D17 -1.37050 0.00000 0.00000 0.00004 0.00004 -1.37046 D18 3.09897 0.00000 0.00000 0.00003 0.00003 3.09901 D19 1.69560 -0.00000 0.00000 0.00009 0.00009 1.69569 D20 -2.39668 -0.00000 0.00000 0.00008 0.00008 -2.39659 D21 -0.39319 0.00000 0.00000 0.00011 0.00011 -0.39308 D22 -3.12874 -0.00000 0.00000 -0.00002 -0.00002 -3.12875 D23 -1.03568 -0.00000 0.00000 -0.00002 -0.00002 -1.03570 D24 1.00687 -0.00000 0.00000 -0.00001 -0.00001 1.00686 D25 -0.72202 0.00000 0.00000 -0.00002 -0.00002 -0.72204 D26 1.37104 0.00000 0.00000 -0.00003 -0.00003 1.37101 D27 -2.86960 0.00000 0.00000 -0.00001 -0.00001 -2.86961 D28 1.00372 0.00000 0.00000 -0.00001 -0.00001 1.00371 D29 3.09677 0.00000 0.00000 -0.00001 -0.00001 3.09676 D30 -1.14387 0.00000 0.00000 -0.00000 -0.00000 -1.14387 D31 2.38277 -0.00000 0.00000 -0.00025 -0.00025 2.38252 D32 -1.78551 -0.00000 0.00000 -0.00025 -0.00025 -1.78575 D33 0.33638 -0.00000 0.00000 -0.00024 -0.00024 0.33614 D34 1.06339 0.00000 0.00000 -0.00002 -0.00002 1.06336 D35 -3.11158 0.00000 0.00000 -0.00002 -0.00002 -3.11161 D36 -1.00336 0.00000 0.00000 -0.00003 -0.00003 -1.00339 D37 -3.05291 -0.00000 0.00000 -0.00002 -0.00002 -3.05293 D38 -0.94470 -0.00000 0.00000 -0.00002 -0.00002 -0.94471 D39 1.16352 -0.00000 0.00000 -0.00002 -0.00002 1.16350 D40 -1.12054 -0.00000 0.00000 -0.00002 -0.00002 -1.12057 D41 0.98767 -0.00000 0.00000 -0.00002 -0.00002 0.98765 D42 3.09589 -0.00000 0.00000 -0.00003 -0.00003 3.09586 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.415757D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5235 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0968 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4435 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2439 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5049 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2052 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4569 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3742 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1186 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5431 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1199 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0985 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1002 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.442 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.165 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.7155 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1247 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.2961 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.879 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.7404 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.2428 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.6722 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.9487 -DE/DX = 0.0 ! ! A11 A(5,4,13) 100.4828 -DE/DX = 0.0 ! ! A12 A(11,4,13) 103.0059 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.2933 -DE/DX = 0.0 ! ! A14 A(4,5,10) 114.5915 -DE/DX = 0.0 ! ! A15 A(4,5,22) 111.9216 -DE/DX = 0.0 ! ! A16 A(6,5,10) 113.972 -DE/DX = 0.0 ! ! A17 A(6,5,22) 102.7935 -DE/DX = 0.0 ! ! A18 A(10,5,22) 92.7247 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.6047 -DE/DX = 0.0 ! ! A20 A(5,6,8) 105.9151 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.4635 -DE/DX = 0.0 ! ! A22 A(7,6,8) 109.7225 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.1403 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8414 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.5948 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.2429 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.3119 -DE/DX = 0.0 ! ! A28 A(14,15,21) 113.1264 -DE/DX = 0.0 ! ! A29 A(16,15,17) 106.8716 -DE/DX = 0.0 ! ! A30 A(16,15,21) 103.9492 -DE/DX = 0.0 ! ! A31 A(17,15,21) 106.6666 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.283 -DE/DX = 0.0 ! ! A33 A(15,17,19) 112.4257 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.1618 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.1569 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.4293 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.2235 -DE/DX = 0.0 ! ! A38 L(4,13,14,6,-1) 176.5328 -DE/DX = 0.0 ! ! A39 L(4,13,14,6,-2) 184.0522 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 71.4715 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -60.6995 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.5544 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -48.8182 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 179.0108 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 65.156 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -168.0605 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 59.7685 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -54.0864 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) 178.0719 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 40.4307 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -63.4872 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -49.6256 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 172.7332 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 68.8153 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 59.1171 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -78.524 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 177.558 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) 97.1507 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -137.3194 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) -22.5279 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.2634 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -59.3402 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 57.6892 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -41.3685 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 78.5546 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -164.416 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 57.5087 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 177.4318 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -65.5388 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 136.5224 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -102.302 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 19.2733 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 60.9276 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) -178.2805 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -57.4885 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -174.9191 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -54.1272 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 66.6648 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.2025 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.5894 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 177.3814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021956 0.048898 -0.067526 2 1 0 -0.086386 -0.103270 1.014713 3 1 0 1.088631 0.210095 -0.272058 4 6 0 -0.816240 1.217438 -0.570398 5 6 0 -0.391292 2.550735 -0.216078 6 6 0 -1.200893 3.699119 -0.755037 7 1 0 -0.805271 4.670906 -0.451081 8 1 0 -1.161114 3.608343 -1.850066 9 1 0 -2.249923 3.627437 -0.450431 10 1 0 0.685660 2.709766 -0.259010 11 1 0 -1.889424 1.067150 -0.390533 12 1 0 -0.268433 -0.883707 -0.566405 13 1 0 -0.746310 1.279747 -1.810776 14 8 0 -0.775432 1.422641 -3.260378 15 6 0 -1.906637 0.806292 -3.738815 16 1 0 -2.424053 1.417876 -4.519497 17 6 0 -1.630260 -0.577101 -4.364056 18 1 0 -1.202501 -1.255614 -3.613513 19 1 0 -2.540392 -1.043979 -4.769200 20 1 0 -0.899610 -0.485125 -5.178770 21 1 0 -2.689770 0.652975 -2.953066 22 17 0 -0.459846 2.884969 1.962531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098242 0.000000 3 H 1.098004 1.770493 0.000000 4 C 1.523463 2.188501 2.175381 0.000000 5 C 2.540084 2.941353 2.769819 1.443538 0.000000 6 C 3.910517 4.339620 4.201008 2.518092 1.504897 7 H 4.711090 5.045602 4.849510 3.455546 2.172954 8 H 4.152921 4.810205 4.370303 2.733663 2.093102 9 H 4.256053 4.554747 4.780793 2.806765 2.160722 10 H 2.749070 3.183017 2.531977 2.140025 1.089477 11 H 2.189645 2.568180 3.101192 1.098482 2.115623 12 H 1.096795 1.772614 1.767672 2.171387 3.454448 13 H 2.268071 3.214285 2.622750 1.243910 2.069905 14 O 3.566133 4.591252 3.724923 2.698105 3.269238 15 C 4.215623 5.170749 4.620116 3.375925 4.212959 16 H 5.260904 6.197263 5.642555 4.268563 4.892331 17 C 4.645629 5.615979 4.975589 4.274908 5.340797 18 H 3.971785 4.898376 4.308469 3.940271 5.166131 19 H 5.464957 6.353010 5.913273 5.071158 6.186397 20 H 5.221042 6.258305 5.339686 4.913529 5.839789 21 H 4.005585 4.805496 4.654058 3.083155 4.046677 22 Cl 3.520875 3.157120 3.813938 3.053425 2.205165 6 7 8 9 10 6 C 0.000000 7 H 1.092372 0.000000 8 H 1.099505 1.792435 0.000000 9 H 1.094709 1.782091 1.773372 0.000000 10 H 2.187222 2.470999 2.597974 3.081624 0.000000 11 H 2.744850 3.763790 3.019658 2.586236 3.057212 12 H 4.680529 5.581686 4.756383 4.928506 3.730661 13 H 2.678542 3.654067 2.365579 3.102102 2.550190 14 O 3.411759 4.294679 2.629643 3.864072 3.577665 15 C 4.215383 5.192056 3.460443 4.346283 4.738381 16 H 4.568517 5.454784 3.676823 4.633550 5.430566 17 C 5.612079 6.597996 4.904914 5.777420 5.746162 18 H 5.720163 6.729220 5.173928 5.911545 5.526489 19 H 6.356472 7.369987 5.662848 6.368537 6.696254 20 H 6.096563 6.996042 5.282531 6.410437 6.076549 21 H 4.040678 5.094608 3.505367 3.912042 4.783498 22 Cl 2.932092 3.022319 3.943468 3.094838 2.505619 11 12 13 14 15 11 H 0.000000 12 H 2.542516 0.000000 13 H 1.835483 2.541133 0.000000 14 O 3.098929 3.582426 1.456919 0.000000 15 C 3.358472 3.950188 2.299533 1.374195 0.000000 16 H 4.178179 5.056770 3.189212 2.074453 1.118580 17 C 4.308087 4.046076 3.278489 2.438812 1.543077 18 H 4.031711 3.208686 3.144205 2.734985 2.182421 19 H 4.904421 4.780269 4.167818 3.387601 2.210620 20 H 5.129961 4.672382 3.805477 2.708361 2.180672 21 H 2.716371 3.731007 2.339809 2.086028 1.119912 22 Cl 3.299253 4.542585 4.110553 5.432934 6.238545 16 17 18 19 20 16 H 0.000000 17 C 2.152720 0.000000 18 H 3.075800 1.098486 0.000000 19 H 2.477219 1.100208 1.780549 0.000000 20 H 2.525863 1.098210 1.770712 1.781076 0.000000 21 H 1.763345 2.150939 2.508161 2.490041 3.074687 22 Cl 6.930163 7.306264 6.984857 8.067311 7.908799 21 22 21 H 0.000000 22 Cl 5.841015 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314850 2.014813 0.227189 2 1 0 1.184971 2.516494 -0.217040 3 1 0 0.392630 2.124390 1.316939 4 6 0 0.231589 0.547074 -0.172497 5 6 0 1.199676 -0.360163 0.396301 6 6 0 1.080829 -1.814859 0.029625 7 1 0 1.841936 -2.432840 0.511384 8 1 0 0.081581 -2.129307 0.363597 9 1 0 1.133472 -1.960381 -1.054091 10 1 0 1.420998 -0.185592 1.448680 11 1 0 0.135630 0.416790 -1.258996 12 1 0 -0.582728 2.558373 -0.091961 13 1 0 -0.824034 0.053740 0.262923 14 8 0 -2.046775 -0.618199 0.682465 15 6 0 -2.937006 -0.601883 -0.364261 16 1 0 -3.451345 -1.586147 -0.498051 17 6 0 -4.042346 0.463615 -0.209264 18 1 0 -3.599564 1.467906 -0.164384 19 1 0 -4.763810 0.443807 -1.039659 20 1 0 -4.592683 0.304583 0.727701 21 1 0 -2.448199 -0.415899 -1.354555 22 17 0 3.256459 0.134005 -0.226751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9859125 0.5755033 0.5066263 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46888 -19.02216 -10.22866 -10.17996 -10.17009 Alpha occ. eigenvalues -- -10.16107 -10.14652 -10.14461 -9.38354 -7.14443 Alpha occ. eigenvalues -- -7.13958 -7.13951 -0.88564 -0.79772 -0.72657 Alpha occ. eigenvalues -- -0.70974 -0.68885 -0.62368 -0.55145 -0.54579 Alpha occ. eigenvalues -- -0.44270 -0.42662 -0.42292 -0.40949 -0.39427 Alpha occ. eigenvalues -- -0.38990 -0.36481 -0.34573 -0.34224 -0.33386 Alpha occ. eigenvalues -- -0.32616 -0.31817 -0.30525 -0.26585 -0.25683 Alpha occ. eigenvalues -- -0.25616 -0.16932 -0.15846 Alpha virt. eigenvalues -- -0.00903 0.10623 0.12871 0.13110 0.14566 Alpha virt. eigenvalues -- 0.16623 0.16842 0.18210 0.18987 0.19334 Alpha virt. eigenvalues -- 0.19505 0.20371 0.21193 0.23609 0.25392 Alpha virt. eigenvalues -- 0.26425 0.27497 0.28117 0.30942 0.33938 Alpha virt. eigenvalues -- 0.41007 0.46651 0.48306 0.49102 0.52220 Alpha virt. eigenvalues -- 0.52829 0.55805 0.57917 0.58177 0.60240 Alpha virt. eigenvalues -- 0.61302 0.62327 0.64926 0.65934 0.67992 Alpha virt. eigenvalues -- 0.68130 0.70521 0.74640 0.75731 0.79606 Alpha virt. eigenvalues -- 0.81986 0.83598 0.86483 0.87057 0.88714 Alpha virt. eigenvalues -- 0.89213 0.90327 0.91474 0.92459 0.92956 Alpha virt. eigenvalues -- 0.93615 0.94625 0.94835 0.95432 0.96173 Alpha virt. eigenvalues -- 0.98219 0.98773 1.00027 1.02043 1.03626 Alpha virt. eigenvalues -- 1.06752 1.08955 1.13625 1.17837 1.24065 Alpha virt. eigenvalues -- 1.36073 1.39699 1.41120 1.46977 1.49840 Alpha virt. eigenvalues -- 1.53609 1.54905 1.58704 1.62601 1.64153 Alpha virt. eigenvalues -- 1.71127 1.80037 1.83445 1.85930 1.88859 Alpha virt. eigenvalues -- 1.91490 1.94161 1.97813 1.99835 2.01921 Alpha virt. eigenvalues -- 2.05959 2.07893 2.13586 2.19161 2.19581 Alpha virt. eigenvalues -- 2.21993 2.23670 2.25203 2.30272 2.32880 Alpha virt. eigenvalues -- 2.34611 2.41118 2.43274 2.44453 2.50815 Alpha virt. eigenvalues -- 2.52857 2.62430 2.72598 2.77308 2.78339 Alpha virt. eigenvalues -- 2.92540 3.95671 4.18842 4.20652 4.25939 Alpha virt. eigenvalues -- 4.29959 4.40508 4.44530 4.57017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083981 0.368848 0.374989 0.351758 -0.038109 0.004856 2 H 0.368848 0.589016 -0.033186 -0.031621 -0.007764 -0.000038 3 H 0.374989 -0.033186 0.586611 -0.035708 -0.005569 0.000067 4 C 0.351758 -0.031621 -0.035708 5.311838 0.431517 -0.053190 5 C -0.038109 -0.007764 -0.005569 0.431517 4.968829 0.372053 6 C 0.004856 -0.000038 0.000067 -0.053190 0.372053 5.166966 7 H -0.000160 0.000003 0.000000 0.005054 -0.027095 0.363674 8 H 0.000280 -0.000029 0.000012 -0.002652 -0.032525 0.323256 9 H -0.000053 0.000018 0.000006 -0.003969 -0.033481 0.373745 10 H -0.006387 0.000022 0.005954 -0.045215 0.371168 -0.043652 11 H -0.045150 -0.003023 0.005022 0.368709 -0.043070 -0.005710 12 H 0.369752 -0.034400 -0.030712 -0.032444 0.004678 -0.000145 13 H -0.017283 0.002253 -0.002058 0.176895 -0.019192 -0.000729 14 O 0.001249 -0.000044 0.000249 -0.101043 -0.005136 -0.007352 15 C 0.000154 -0.000009 -0.000023 0.009663 -0.000395 0.000032 16 H -0.000004 0.000000 0.000001 -0.001262 -0.000050 0.000201 17 C -0.000033 -0.000000 0.000003 -0.000339 -0.000008 -0.000025 18 H -0.000007 -0.000001 0.000006 -0.000464 -0.000002 0.000001 19 H -0.000003 0.000000 -0.000000 0.000021 0.000001 0.000001 20 H 0.000002 0.000000 -0.000001 0.000055 0.000002 -0.000000 21 H -0.000323 0.000025 -0.000001 0.009504 0.000546 -0.000133 22 Cl -0.004423 0.009631 -0.000426 -0.044376 0.108379 -0.046291 7 8 9 10 11 12 1 C -0.000160 0.000280 -0.000053 -0.006387 -0.045150 0.369752 2 H 0.000003 -0.000029 0.000018 0.000022 -0.003023 -0.034400 3 H 0.000000 0.000012 0.000006 0.005954 0.005022 -0.030712 4 C 0.005054 -0.002652 -0.003969 -0.045215 0.368709 -0.032444 5 C -0.027095 -0.032525 -0.033481 0.371168 -0.043070 0.004678 6 C 0.363674 0.323256 0.373745 -0.043652 -0.005710 -0.000145 7 H 0.559646 -0.021979 -0.029634 -0.004181 -0.000055 0.000002 8 H -0.021979 0.561317 -0.025435 -0.001006 0.000266 -0.000003 9 H -0.029634 -0.025435 0.553643 0.004868 0.004564 -0.000001 10 H -0.004181 -0.001006 0.004868 0.577905 0.006448 0.000003 11 H -0.000055 0.000266 0.004564 0.006448 0.613853 -0.001689 12 H 0.000002 -0.000003 -0.000001 0.000003 -0.001689 0.588879 13 H -0.000109 -0.002923 -0.000347 -0.002113 -0.023133 -0.001570 14 O 0.000080 0.026130 -0.000098 0.000167 -0.000612 0.000849 15 C 0.000007 0.001111 -0.000009 -0.000020 -0.000778 0.000137 16 H -0.000003 -0.000670 -0.000013 0.000002 0.000033 0.000010 17 C 0.000000 0.000164 0.000000 -0.000000 -0.000073 -0.000085 18 H -0.000000 -0.000005 -0.000000 0.000001 0.000014 0.001129 19 H -0.000000 -0.000005 -0.000000 0.000000 0.000005 0.000001 20 H 0.000000 -0.000002 0.000000 -0.000000 0.000003 -0.000009 21 H 0.000002 -0.000427 0.000164 0.000006 0.003798 -0.000189 22 Cl 0.000702 0.003542 -0.001747 -0.039912 -0.002624 -0.000042 13 14 15 16 17 18 1 C -0.017283 0.001249 0.000154 -0.000004 -0.000033 -0.000007 2 H 0.002253 -0.000044 -0.000009 0.000000 -0.000000 -0.000001 3 H -0.002058 0.000249 -0.000023 0.000001 0.000003 0.000006 4 C 0.176895 -0.101043 0.009663 -0.001262 -0.000339 -0.000464 5 C -0.019192 -0.005136 -0.000395 -0.000050 -0.000008 -0.000002 6 C -0.000729 -0.007352 0.000032 0.000201 -0.000025 0.000001 7 H -0.000109 0.000080 0.000007 -0.000003 0.000000 -0.000000 8 H -0.002923 0.026130 0.001111 -0.000670 0.000164 -0.000005 9 H -0.000347 -0.000098 -0.000009 -0.000013 0.000000 -0.000000 10 H -0.002113 0.000167 -0.000020 0.000002 -0.000000 0.000001 11 H -0.023133 -0.000612 -0.000778 0.000033 -0.000073 0.000014 12 H -0.001570 0.000849 0.000137 0.000010 -0.000085 0.001129 13 H 0.494108 0.141931 -0.027641 0.005764 -0.000080 0.001929 14 O 0.141931 8.507300 0.304830 -0.046358 -0.071705 0.004676 15 C -0.027641 0.304830 4.737070 0.344975 0.333045 -0.029693 16 H 0.005764 -0.046358 0.344975 0.802191 -0.074270 0.007703 17 C -0.000080 -0.071705 0.333045 -0.074270 5.311320 0.358570 18 H 0.001929 0.004676 -0.029693 0.007703 0.358570 0.612400 19 H -0.000017 0.004327 -0.014240 0.005461 0.297725 -0.028062 20 H -0.000323 0.005006 -0.029421 -0.008286 0.356916 -0.037235 21 H -0.016573 -0.054454 0.330217 -0.077497 -0.067329 -0.008963 22 Cl 0.001355 -0.000078 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 1 C -0.000003 0.000002 -0.000323 -0.004423 2 H 0.000000 0.000000 0.000025 0.009631 3 H -0.000000 -0.000001 -0.000001 -0.000426 4 C 0.000021 0.000055 0.009504 -0.044376 5 C 0.000001 0.000002 0.000546 0.108379 6 C 0.000001 -0.000000 -0.000133 -0.046291 7 H -0.000000 0.000000 0.000002 0.000702 8 H -0.000005 -0.000002 -0.000427 0.003542 9 H -0.000000 0.000000 0.000164 -0.001747 10 H 0.000000 -0.000000 0.000006 -0.039912 11 H 0.000005 0.000003 0.003798 -0.002624 12 H 0.000001 -0.000009 -0.000189 -0.000042 13 H -0.000017 -0.000323 -0.016573 0.001355 14 O 0.004327 0.005006 -0.054454 -0.000078 15 C -0.014240 -0.029421 0.330217 -0.000001 16 H 0.005461 -0.008286 -0.077497 -0.000000 17 C 0.297725 0.356916 -0.067329 0.000000 18 H -0.028062 -0.037235 -0.008963 -0.000000 19 H 0.657581 -0.029738 0.004383 0.000000 20 H -0.029738 0.618520 0.008366 0.000000 21 H 0.004383 0.008366 0.832553 0.000020 22 Cl 0.000000 0.000000 0.000020 17.552938 Mulliken charges: 1 1 C -0.443934 2 H 0.140299 3 H 0.134765 4 C -0.312731 5 C -0.044777 6 C -0.447587 7 H 0.154046 8 H 0.171581 9 H 0.157777 10 H 0.175943 11 H 0.123203 12 H 0.135850 13 H 0.289856 14 O -0.709915 15 C 0.040986 16 H 0.042072 17 C -0.443797 18 H 0.118003 19 H 0.102559 20 H 0.116144 21 H 0.036304 22 Cl -0.536644 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033021 4 C 0.100327 5 C 0.131166 6 C 0.035817 14 O -0.709915 15 C 0.119362 17 C -0.107092 22 Cl -0.536644 APT charges: 1 1 C 0.242883 2 H -0.053308 3 H -0.051511 4 C -0.812837 5 C 1.424631 6 C -0.051434 7 H -0.020633 8 H 0.050387 9 H -0.007557 10 H -0.087347 11 H 0.034518 12 H -0.051788 13 H 0.879678 14 O -1.581925 15 C 1.068994 16 H -0.303746 17 C 0.057113 18 H -0.065659 19 H -0.112541 20 H -0.066773 21 H -0.209055 22 Cl -1.282091 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086278 4 C 0.101358 5 C 1.337283 6 C -0.029237 14 O -1.581925 15 C 0.556193 17 C -0.187859 22 Cl -1.282091 Electronic spatial extent (au): = 2220.0782 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2618 Y= 0.5023 Z= -0.6641 Tot= 1.5117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.2262 YY= -64.1950 ZZ= -63.7668 XY= -5.7891 XZ= 6.7878 YZ= 1.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4969 YY= 14.5343 ZZ= 14.9625 XY= -5.7891 XZ= 6.7878 YZ= 1.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.0835 YYY= -3.5940 ZZZ= 3.4093 XYY= 6.6551 XXY= -0.7865 XXZ= 2.8247 XZZ= 6.9981 YZZ= 0.2682 YYZ= 0.1356 XYZ= -2.5658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2885.7466 YYYY= -524.9996 ZZZZ= -148.2532 XXXY= -10.1327 XXXZ= 18.9418 YYYX= -7.6454 YYYZ= -4.1682 ZZZX= -1.6088 ZZZY= 0.9259 XXYY= -502.3166 XXZZ= -438.0235 YYZZ= -111.8240 XXYZ= 0.9880 YYXZ= -0.3046 ZZXY= -3.7132 N-N= 4.424044081260D+02 E-N=-2.717410456882D+03 KE= 7.680925832790D+02 Exact polarizability: 206.111 4.953 102.871 -0.305 -0.915 91.459 Approx polarizability: 219.993 8.804 105.779 -6.717 -3.277 105.359 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -582.2607 -20.0972 -0.0039 -0.0012 0.0014 18.0219 Low frequencies --- 22.9257 38.0693 59.6332 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 744.1382473 90.8703683 60.1515141 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 -- -582.2569 37.5143 59.1104 Red. masses -- 2.4342 3.4700 4.1689 Frc consts -- 0.4862 0.0029 0.0086 IR Inten -- 5999.5646 0.6350 4.9407 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.01 -0.11 -0.09 -0.15 -0.07 0.00 0.12 2 1 0.04 0.07 0.04 -0.12 -0.06 -0.13 -0.11 0.02 0.06 3 1 -0.01 -0.00 0.00 -0.16 -0.05 -0.15 -0.01 0.01 0.11 4 6 0.06 0.05 -0.05 -0.02 -0.10 -0.10 -0.05 -0.00 0.13 5 6 0.24 0.01 -0.04 0.01 -0.04 -0.04 -0.00 0.03 0.09 6 6 0.02 0.01 0.00 0.11 -0.05 -0.02 -0.03 0.01 0.17 7 1 -0.07 -0.08 0.02 0.11 -0.00 0.04 -0.01 0.03 0.16 8 1 -0.05 0.22 0.02 0.10 -0.11 -0.09 -0.02 0.04 0.21 9 1 -0.01 -0.02 0.00 0.19 -0.07 -0.02 -0.07 -0.04 0.17 10 1 0.04 -0.04 0.01 -0.07 -0.01 -0.02 0.09 0.08 0.06 11 1 0.27 0.12 -0.08 0.03 -0.15 -0.10 -0.09 -0.02 0.14 12 1 0.03 -0.01 -0.02 -0.12 -0.14 -0.20 -0.10 -0.03 0.16 13 1 0.68 0.40 -0.27 -0.01 -0.13 -0.10 -0.03 -0.05 0.13 14 8 -0.13 -0.08 0.04 0.00 -0.12 -0.06 -0.00 -0.18 0.00 15 6 0.00 -0.02 0.04 -0.09 0.03 0.02 0.06 -0.04 -0.05 16 1 -0.10 0.00 -0.13 -0.26 0.12 0.06 -0.09 0.04 -0.06 17 6 -0.01 0.00 -0.01 0.09 0.20 0.14 0.23 0.15 -0.13 18 1 0.00 -0.00 0.02 0.25 0.13 0.11 0.40 0.08 -0.11 19 1 -0.01 0.03 -0.02 -0.00 0.32 0.22 0.28 0.27 -0.16 20 1 -0.02 0.00 -0.01 0.16 0.28 0.20 0.16 0.26 -0.15 21 1 -0.01 0.03 -0.01 -0.16 -0.03 -0.02 0.15 -0.13 -0.02 22 17 -0.08 -0.01 0.02 0.01 0.07 0.09 -0.06 0.01 -0.13 4 5 6 A A A Frequencies -- 68.3035 81.6827 131.8590 Red. masses -- 3.5615 2.5837 2.7409 Frc consts -- 0.0098 0.0102 0.0281 IR Inten -- 25.9374 10.5398 5.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 -0.02 -0.08 0.01 -0.02 -0.01 -0.11 2 1 0.05 0.08 -0.05 -0.04 -0.07 -0.02 -0.05 -0.03 -0.18 3 1 -0.00 0.14 -0.06 -0.01 -0.05 0.00 0.04 0.05 -0.12 4 6 0.00 0.10 -0.02 0.02 -0.10 0.05 -0.05 -0.02 -0.03 5 6 -0.04 0.09 0.03 0.07 -0.04 0.06 -0.04 -0.02 -0.04 6 6 -0.13 0.08 0.12 0.13 -0.06 0.13 -0.05 -0.02 -0.08 7 1 -0.20 0.05 0.20 0.15 -0.01 0.15 -0.04 -0.03 -0.12 8 1 -0.18 0.20 0.08 0.14 -0.10 0.13 -0.04 -0.03 -0.06 9 1 -0.08 0.01 0.13 0.13 -0.11 0.13 -0.08 0.02 -0.09 10 1 -0.03 0.14 0.02 0.10 0.02 0.05 -0.08 -0.06 -0.03 11 1 0.02 0.07 -0.02 0.01 -0.13 0.06 -0.11 -0.07 -0.01 12 1 0.05 0.13 -0.11 -0.04 -0.12 0.00 -0.04 -0.02 -0.08 13 1 -0.01 0.06 -0.05 0.02 -0.08 0.05 -0.01 -0.02 0.10 14 8 0.09 -0.16 -0.17 -0.08 0.04 -0.03 0.06 -0.01 0.13 15 6 0.02 0.02 -0.11 0.01 0.16 -0.10 0.21 0.09 -0.00 16 1 0.06 0.02 -0.29 0.13 0.13 -0.36 0.32 0.07 -0.26 17 6 -0.01 -0.06 0.20 -0.13 -0.01 0.03 0.11 -0.03 0.01 18 1 -0.05 -0.05 0.38 -0.25 0.03 0.31 0.04 -0.01 0.33 19 1 -0.07 0.09 0.25 -0.04 0.10 -0.05 0.29 0.11 -0.15 20 1 0.06 -0.29 0.20 -0.22 -0.29 -0.07 -0.08 -0.27 -0.14 21 1 -0.05 0.25 -0.10 0.08 0.43 -0.01 0.36 0.30 0.11 22 17 0.02 -0.07 0.01 0.01 0.03 -0.06 -0.10 0.01 0.05 7 8 9 A A A Frequencies -- 157.6540 178.6171 201.7570 Red. masses -- 3.2765 1.3033 2.1377 Frc consts -- 0.0480 0.0245 0.0513 IR Inten -- 11.3374 2.2264 4.5899 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.03 -0.05 0.03 0.03 -0.05 -0.00 0.04 -0.06 2 1 0.49 -0.32 -0.04 -0.25 0.10 -0.52 0.25 -0.16 0.22 3 1 0.30 0.04 -0.05 0.60 0.07 -0.09 -0.41 0.16 -0.04 4 6 -0.00 -0.03 0.05 -0.02 0.00 0.04 -0.05 0.01 0.06 5 6 -0.07 -0.09 0.05 -0.00 0.00 0.01 -0.02 0.01 0.02 6 6 -0.06 -0.08 0.02 -0.01 0.01 -0.03 -0.03 0.04 -0.06 7 1 -0.08 -0.09 0.03 -0.02 -0.01 -0.04 -0.03 -0.00 -0.12 8 1 -0.07 -0.07 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.05 9 1 -0.03 -0.06 0.02 -0.00 0.04 -0.03 -0.07 0.11 -0.07 10 1 -0.03 -0.10 0.04 0.04 -0.01 -0.00 0.06 -0.01 0.00 11 1 -0.04 -0.07 0.06 -0.10 -0.04 0.05 -0.10 -0.05 0.07 12 1 0.49 0.20 -0.14 -0.19 -0.07 0.41 0.20 0.12 -0.48 13 1 -0.07 0.05 0.06 0.01 0.02 0.08 -0.00 0.02 0.10 14 8 -0.01 -0.04 -0.04 -0.06 -0.05 0.02 -0.12 -0.10 0.09 15 6 -0.04 -0.03 -0.01 -0.03 -0.01 -0.00 -0.03 -0.01 0.02 16 1 -0.07 -0.02 0.03 -0.05 0.00 -0.04 -0.05 0.01 -0.08 17 6 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.03 18 1 0.02 -0.01 -0.04 -0.00 -0.00 0.05 0.03 -0.01 0.21 19 1 -0.05 -0.00 0.05 0.02 0.06 -0.05 0.15 0.18 -0.18 20 1 0.04 0.04 0.04 -0.08 -0.02 -0.05 -0.23 -0.09 -0.17 21 1 -0.07 -0.06 -0.03 -0.01 0.00 0.01 0.05 0.03 0.07 22 17 -0.07 0.12 -0.00 0.05 0.00 0.01 0.11 0.00 -0.01 10 11 12 A A A Frequencies -- 253.5710 274.8896 288.7577 Red. masses -- 2.8440 1.2399 1.2183 Frc consts -- 0.1077 0.0552 0.0598 IR Inten -- 1.0875 7.4954 1.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.07 0.03 0.00 0.04 0.04 0.00 0.02 2 1 0.09 -0.06 -0.12 0.05 -0.01 0.07 0.05 -0.00 0.03 3 1 -0.02 0.29 -0.08 0.06 -0.09 0.05 0.08 -0.07 0.02 4 6 -0.04 0.02 0.15 -0.03 0.03 -0.06 -0.01 0.02 -0.05 5 6 0.01 0.06 0.10 -0.05 0.03 -0.04 -0.02 0.03 -0.04 6 6 0.22 0.08 -0.09 0.07 0.00 0.02 0.06 0.01 0.03 7 1 0.32 0.15 -0.16 -0.15 0.04 0.43 0.34 0.14 -0.26 8 1 0.27 -0.19 -0.22 -0.08 0.04 -0.38 0.24 -0.15 0.40 9 1 0.33 0.28 -0.11 0.57 -0.11 0.06 -0.33 0.01 0.01 10 1 0.02 -0.01 0.12 -0.09 0.08 -0.04 -0.04 0.06 -0.03 11 1 -0.09 -0.06 0.16 -0.05 0.07 -0.06 0.01 0.06 -0.06 12 1 0.09 0.09 -0.22 0.06 0.08 0.10 0.05 0.06 0.08 13 1 -0.11 -0.00 0.17 -0.04 0.02 -0.03 -0.05 -0.00 -0.06 14 8 0.00 -0.02 -0.03 -0.00 0.00 0.02 0.01 0.01 -0.03 15 6 -0.01 -0.00 -0.02 -0.02 -0.02 0.03 -0.04 -0.04 0.02 16 1 -0.01 -0.00 -0.00 -0.03 -0.02 0.06 -0.07 -0.03 0.10 17 6 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 18 1 -0.03 0.02 -0.16 0.06 -0.03 0.22 0.09 -0.05 0.32 19 1 -0.12 -0.10 0.10 0.16 0.16 -0.15 0.20 0.25 -0.18 20 1 0.12 0.08 0.09 -0.19 -0.10 -0.14 -0.25 -0.13 -0.16 21 1 -0.02 -0.01 -0.02 -0.02 -0.06 0.02 -0.08 -0.10 -0.01 22 17 -0.09 -0.09 0.00 -0.01 -0.02 -0.00 -0.02 -0.02 0.01 13 14 15 A A A Frequencies -- 316.9419 430.6481 470.1569 Red. masses -- 1.9031 2.8612 2.8951 Frc consts -- 0.1126 0.3126 0.3770 IR Inten -- 15.8192 45.3058 11.6638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.00 0.00 -0.00 0.05 -0.23 -0.00 2 1 -0.11 0.08 -0.09 -0.01 0.03 0.01 0.12 -0.30 0.04 3 1 -0.08 0.15 -0.05 -0.01 -0.01 -0.00 0.12 -0.39 0.01 4 6 0.11 -0.03 0.09 0.04 0.00 -0.01 -0.05 -0.13 -0.05 5 6 0.07 -0.04 0.12 0.00 0.00 0.01 0.08 0.15 0.06 6 6 -0.06 -0.00 -0.04 -0.01 0.00 0.00 -0.04 0.25 -0.01 7 1 -0.21 -0.17 -0.03 -0.00 -0.00 -0.01 -0.15 0.04 -0.11 8 1 -0.15 0.09 -0.21 -0.01 0.01 0.00 -0.10 0.36 -0.09 9 1 0.05 0.13 -0.06 -0.02 0.02 -0.00 -0.06 0.42 -0.04 10 1 0.08 -0.13 0.13 -0.01 0.00 0.01 0.05 0.25 0.05 11 1 0.18 -0.09 0.09 0.05 -0.00 -0.01 -0.01 -0.23 -0.04 12 1 -0.12 -0.15 -0.12 -0.01 -0.02 0.00 0.12 -0.04 0.12 13 1 0.04 -0.01 -0.02 0.02 -0.06 0.00 -0.08 -0.17 0.00 14 8 0.07 0.08 -0.07 0.19 -0.18 -0.00 0.00 0.01 0.00 15 6 -0.05 -0.05 0.02 -0.00 0.12 0.15 -0.01 0.00 -0.01 16 1 -0.08 -0.06 0.22 -0.06 0.16 0.11 0.01 -0.00 0.02 17 6 -0.00 -0.00 0.01 -0.16 0.08 -0.09 -0.00 -0.00 -0.00 18 1 0.11 -0.07 0.36 -0.43 0.20 -0.26 0.00 -0.00 0.00 19 1 0.22 0.28 -0.19 0.09 -0.32 -0.30 0.00 0.00 -0.00 20 1 -0.27 -0.15 -0.18 -0.43 0.19 -0.23 -0.00 -0.00 -0.00 21 1 -0.15 -0.19 -0.05 -0.07 0.15 0.12 0.00 -0.01 0.00 22 17 -0.02 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 489.1619 803.2365 821.2378 Red. masses -- 2.4794 1.0930 2.3928 Frc consts -- 0.3495 0.4155 0.9508 IR Inten -- 11.9949 1.2529 1352.4967 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 0.07 -0.02 -0.01 2 1 -0.05 0.13 0.03 0.00 -0.02 -0.01 -0.08 0.35 0.11 3 1 0.03 -0.16 0.01 0.01 0.02 -0.00 -0.15 -0.02 0.01 4 6 0.12 0.03 -0.14 -0.01 -0.00 0.00 0.26 0.02 0.00 5 6 -0.18 -0.04 0.22 0.00 0.00 -0.00 -0.03 0.03 -0.09 6 6 0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.03 0.06 -0.00 7 1 0.11 0.05 -0.14 -0.00 -0.01 0.00 0.04 0.22 0.09 8 1 0.05 -0.21 -0.11 -0.00 0.01 0.00 0.02 -0.07 0.02 9 1 0.07 0.31 -0.04 -0.00 -0.01 0.00 0.06 -0.07 0.02 10 1 -0.31 -0.02 0.24 0.01 -0.00 -0.00 0.12 0.09 -0.13 11 1 0.54 0.02 -0.17 0.04 0.02 -0.00 -0.28 -0.15 0.08 12 1 -0.06 -0.06 0.11 0.01 0.01 -0.01 -0.10 -0.36 -0.09 13 1 0.12 0.09 -0.29 -0.03 -0.02 -0.03 -0.17 -0.26 0.33 14 8 -0.06 -0.03 0.05 0.02 0.02 -0.01 -0.01 -0.04 0.10 15 6 0.02 0.00 0.01 -0.04 -0.04 0.03 -0.05 -0.04 -0.09 16 1 0.02 0.01 -0.12 0.31 -0.17 -0.31 0.07 -0.07 -0.04 17 6 0.01 -0.00 0.00 -0.03 -0.03 0.02 -0.07 0.03 -0.03 18 1 0.01 0.00 -0.03 0.41 -0.22 -0.20 0.08 -0.04 0.04 19 1 -0.02 -0.02 0.03 0.10 0.12 -0.09 -0.20 0.25 0.09 20 1 0.05 0.01 0.03 -0.19 0.46 0.01 0.06 0.02 0.04 21 1 0.08 0.08 0.04 -0.08 0.45 0.10 0.10 -0.03 0.03 22 17 0.01 0.00 -0.04 -0.00 -0.00 0.00 -0.04 -0.00 0.01 19 20 21 A A A Frequencies -- 875.8467 879.0704 913.2111 Red. masses -- 1.2803 1.8857 1.6227 Frc consts -- 0.5786 0.8585 0.7973 IR Inten -- 38.8186 24.0945 1234.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.04 0.03 -0.04 -0.01 0.00 -0.09 -0.01 2 1 -0.03 -0.26 -0.24 -0.04 0.15 0.06 -0.04 -0.04 -0.02 3 1 0.05 0.35 -0.02 -0.10 -0.09 0.00 -0.07 -0.09 -0.01 4 6 0.02 0.01 0.06 0.07 0.02 0.02 -0.03 0.05 0.04 5 6 -0.04 -0.01 -0.06 -0.05 -0.01 -0.02 -0.07 -0.06 0.01 6 6 0.01 0.08 -0.02 -0.01 0.03 0.00 0.02 0.06 -0.01 7 1 0.00 0.24 0.19 0.06 0.15 0.03 0.05 0.18 0.10 8 1 0.03 0.16 0.13 0.02 -0.06 0.01 0.03 0.10 0.09 9 1 -0.02 -0.24 0.02 0.03 0.01 0.01 -0.02 -0.06 0.01 10 1 -0.12 -0.21 -0.01 0.01 0.03 -0.04 -0.23 -0.17 0.06 11 1 0.44 0.34 -0.02 -0.36 -0.13 0.08 -0.38 -0.02 0.08 12 1 0.01 -0.19 -0.20 -0.07 -0.23 -0.04 -0.06 -0.24 -0.06 13 1 -0.08 -0.15 -0.18 0.16 0.15 0.15 0.46 0.49 0.09 14 8 -0.01 -0.00 0.01 -0.07 0.01 -0.07 0.02 0.02 -0.05 15 6 -0.01 0.02 0.00 -0.06 0.10 0.07 0.11 -0.06 0.03 16 1 -0.04 0.03 -0.01 -0.17 0.14 -0.00 0.09 -0.08 0.02 17 6 0.02 -0.01 0.00 0.15 -0.10 0.05 -0.07 0.05 -0.01 18 1 -0.03 0.01 -0.00 -0.02 -0.02 -0.13 0.01 0.02 0.04 19 1 0.05 -0.07 -0.01 0.42 -0.47 -0.17 -0.15 0.20 0.05 20 1 0.00 -0.04 -0.01 -0.09 -0.01 -0.08 -0.01 0.08 0.04 21 1 0.01 0.01 0.02 -0.21 0.14 -0.02 0.01 -0.06 -0.05 22 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 968.7956 1013.5608 1058.8821 Red. masses -- 1.3254 1.2452 1.7052 Frc consts -- 0.7329 0.7537 1.1265 IR Inten -- 248.0130 143.8200 37.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.05 -0.00 -0.05 0.07 0.06 0.01 2 1 0.03 0.21 0.17 0.09 -0.13 0.08 -0.08 0.38 0.07 3 1 -0.02 -0.22 0.00 0.08 -0.32 -0.03 -0.14 0.08 0.03 4 6 -0.00 -0.05 -0.01 0.01 0.02 0.05 -0.08 -0.09 -0.00 5 6 -0.01 -0.06 0.02 0.02 0.03 0.01 -0.05 -0.10 -0.05 6 6 0.07 0.07 -0.05 -0.09 0.01 -0.04 0.01 0.08 0.04 7 1 -0.13 -0.00 0.18 0.16 0.46 0.15 0.04 0.10 0.00 8 1 0.02 0.49 0.23 0.06 -0.36 0.03 -0.01 0.04 -0.05 9 1 -0.17 -0.31 -0.00 0.16 -0.26 0.01 0.03 0.20 0.02 10 1 -0.19 -0.40 0.12 0.31 -0.18 -0.02 0.59 0.06 -0.23 11 1 0.04 -0.29 0.01 0.23 -0.23 0.06 0.28 -0.09 -0.04 12 1 -0.00 0.19 0.16 0.05 0.28 0.16 -0.09 -0.21 -0.00 13 1 -0.14 -0.03 0.07 0.08 -0.01 -0.04 -0.15 0.09 -0.17 14 8 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.03 0.01 -0.04 15 6 -0.03 0.01 -0.02 0.03 -0.01 0.01 0.08 -0.06 0.02 16 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.06 -0.06 -0.03 17 6 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.05 0.04 18 1 0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.15 0.11 -0.02 19 1 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.07 -0.09 -0.03 20 1 0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.13 0.07 -0.02 21 1 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.09 -0.04 0.01 22 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 25 26 27 A A A Frequencies -- 1066.8895 1087.0212 1125.2493 Red. masses -- 1.8448 2.0230 1.5640 Frc consts -- 1.2372 1.4084 1.1668 IR Inten -- 6.7424 123.3460 134.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.08 -0.02 0.05 0.03 -0.09 -0.04 -0.02 2 1 -0.07 0.32 0.12 0.00 -0.06 -0.04 0.09 -0.37 -0.05 3 1 -0.19 -0.35 -0.04 0.03 0.13 0.02 0.15 -0.13 -0.03 4 6 -0.10 0.12 0.07 -0.02 -0.07 -0.02 0.09 0.09 0.01 5 6 -0.01 0.06 0.03 -0.02 -0.12 -0.03 -0.10 -0.06 -0.00 6 6 0.03 -0.06 -0.03 -0.02 0.08 0.05 0.09 0.00 0.01 7 1 -0.04 -0.15 -0.01 0.10 0.20 -0.00 -0.12 -0.26 -0.01 8 1 -0.00 0.06 0.01 -0.01 -0.07 -0.05 -0.03 0.33 0.01 9 1 -0.06 -0.15 -0.02 0.09 0.25 0.03 -0.17 0.04 -0.01 10 1 0.26 0.02 -0.02 0.22 -0.07 -0.10 0.61 0.16 -0.21 11 1 0.33 0.16 0.02 -0.05 -0.07 -0.02 -0.04 0.02 0.04 12 1 -0.14 -0.36 0.04 0.02 0.09 -0.01 0.08 0.25 0.03 13 1 -0.26 0.29 -0.07 0.20 0.13 -0.07 0.07 0.08 -0.01 14 8 0.04 -0.02 0.03 0.06 -0.02 0.01 -0.00 0.00 0.01 15 6 -0.06 0.06 0.00 -0.08 0.13 0.06 -0.01 -0.01 -0.01 16 1 -0.02 0.05 0.03 -0.06 0.11 0.09 -0.02 -0.00 -0.04 17 6 0.01 -0.04 -0.05 -0.00 -0.10 -0.13 0.00 0.01 0.01 18 1 0.12 -0.09 0.04 0.34 -0.26 0.13 -0.03 0.02 -0.01 19 1 -0.09 0.11 0.04 -0.27 0.32 0.11 0.02 -0.03 -0.01 20 1 0.15 -0.09 0.03 0.39 -0.19 0.09 -0.02 0.00 -0.01 21 1 -0.02 0.05 0.03 -0.09 0.10 0.05 -0.01 0.00 -0.01 22 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 28 29 30 A A A Frequencies -- 1168.3857 1190.5800 1211.9810 Red. masses -- 2.0184 1.6386 2.1348 Frc consts -- 1.6234 1.3684 1.8476 IR Inten -- 36.0845 3.2318 147.0894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.00 0.00 0.00 -0.02 0.00 -0.08 2 1 0.05 0.00 0.09 0.00 -0.01 -0.00 0.07 0.04 0.13 3 1 0.00 -0.29 -0.05 0.00 0.00 0.00 0.02 -0.29 -0.04 4 6 -0.02 0.07 0.05 -0.00 -0.00 -0.00 0.07 0.03 0.09 5 6 0.05 -0.12 -0.08 -0.01 -0.00 -0.01 -0.00 -0.01 -0.10 6 6 -0.02 0.05 0.11 0.00 -0.00 0.00 0.02 0.01 0.07 7 1 0.12 0.05 -0.12 -0.00 -0.01 -0.01 -0.05 -0.20 -0.10 8 1 -0.05 -0.10 -0.13 -0.00 0.00 -0.01 -0.03 0.03 -0.09 9 1 0.14 0.51 0.06 -0.00 0.02 0.00 -0.02 0.27 0.03 10 1 -0.21 -0.41 0.03 0.03 0.01 -0.02 -0.32 -0.09 -0.02 11 1 -0.00 0.32 0.01 0.12 0.02 -0.01 0.16 0.17 0.06 12 1 -0.01 0.11 0.10 0.00 0.01 0.00 -0.01 0.12 0.12 13 1 -0.06 0.05 0.02 -0.01 0.02 0.07 -0.24 -0.32 0.06 14 8 0.06 0.01 0.09 -0.04 -0.04 0.03 -0.10 -0.02 -0.12 15 6 -0.07 -0.04 -0.12 0.11 0.12 -0.10 0.08 0.03 0.15 16 1 -0.10 0.00 -0.13 0.07 0.07 0.55 0.22 -0.06 0.20 17 6 0.02 0.02 0.04 -0.07 -0.07 0.06 -0.02 -0.01 -0.03 18 1 -0.11 0.08 -0.08 0.27 -0.20 -0.16 0.09 -0.06 0.08 19 1 0.11 -0.13 -0.04 0.12 0.12 -0.11 -0.09 0.09 0.04 20 1 -0.14 0.03 -0.05 -0.18 0.34 0.06 0.12 -0.03 0.05 21 1 -0.12 0.01 -0.12 -0.24 -0.31 -0.35 0.30 -0.04 0.24 22 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1279.4872 1314.4321 1329.7970 Red. masses -- 1.4189 1.0966 1.2798 Frc consts -- 1.3686 1.1163 1.3334 IR Inten -- 260.3372 18.3038 23.7095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.07 2 1 0.05 -0.05 0.03 -0.01 -0.01 -0.01 0.05 0.11 0.14 3 1 -0.01 -0.09 0.01 0.01 0.03 0.00 -0.02 -0.14 -0.04 4 6 0.01 -0.05 0.11 0.00 0.00 -0.01 0.01 -0.07 0.04 5 6 -0.07 0.03 -0.10 0.00 0.00 -0.00 0.01 -0.08 0.05 6 6 0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.06 7 1 0.03 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 0.18 0.14 8 1 -0.04 0.07 -0.05 -0.00 -0.01 -0.01 0.04 0.05 0.13 9 1 -0.03 0.07 -0.01 0.01 0.01 0.00 -0.00 -0.12 -0.04 10 1 -0.37 0.48 -0.11 0.01 -0.05 0.01 -0.06 0.57 -0.04 11 1 0.43 -0.42 0.12 0.03 -0.02 -0.01 -0.14 0.63 -0.02 12 1 -0.04 -0.01 0.06 0.01 0.01 -0.01 -0.02 0.11 0.14 13 1 0.27 0.15 0.01 -0.06 0.05 0.05 0.09 -0.14 -0.05 14 8 0.03 0.01 0.03 -0.02 -0.02 0.01 0.00 0.00 0.01 15 6 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.00 16 1 -0.10 0.03 -0.10 0.56 -0.31 0.28 0.01 -0.01 0.01 17 6 0.01 0.00 -0.01 0.04 0.05 -0.04 0.00 0.00 -0.01 18 1 -0.03 0.02 0.00 -0.17 0.14 0.08 -0.01 0.01 0.01 19 1 -0.01 -0.00 0.01 -0.04 -0.05 0.04 -0.01 0.00 0.01 20 1 -0.00 -0.01 -0.01 0.11 -0.19 -0.04 0.01 -0.01 -0.00 21 1 -0.17 0.06 -0.10 -0.51 0.26 -0.22 -0.11 0.04 -0.06 22 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1384.5521 1405.0587 1420.5583 Red. masses -- 1.1645 1.2599 1.2552 Frc consts -- 1.3153 1.4655 1.4923 IR Inten -- 162.2265 14.1616 7.8223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.00 0.02 0.03 0.01 2 1 -0.04 0.00 0.02 0.01 -0.02 -0.02 0.03 -0.06 -0.06 3 1 0.07 0.16 -0.01 -0.02 -0.04 0.01 -0.04 -0.12 0.02 4 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 5 6 0.04 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 6 6 -0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.02 -0.13 -0.02 7 1 0.16 0.23 0.02 -0.01 -0.01 0.00 0.28 0.34 0.10 8 1 -0.06 0.21 0.10 0.00 -0.00 -0.00 -0.15 0.54 0.21 9 1 0.13 0.10 -0.03 -0.01 0.00 -0.00 0.18 0.43 -0.08 10 1 -0.12 0.23 -0.01 0.01 -0.01 -0.00 0.08 -0.12 0.02 11 1 0.07 -0.06 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 12 1 0.08 0.15 -0.00 -0.02 -0.04 -0.00 -0.06 -0.13 -0.04 13 1 -0.35 0.55 0.11 0.08 -0.07 -0.01 0.10 -0.30 -0.05 14 8 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 15 6 -0.05 0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.00 0.01 16 1 0.24 -0.12 0.08 -0.00 -0.02 -0.00 -0.04 0.02 0.02 17 6 -0.00 0.01 0.02 -0.10 0.10 0.02 0.00 -0.00 -0.01 18 1 0.03 -0.00 -0.06 0.51 -0.19 -0.02 -0.01 0.00 0.02 19 1 0.07 -0.07 -0.03 0.28 -0.46 -0.28 -0.02 0.02 0.01 20 1 -0.02 -0.05 -0.00 0.31 -0.43 0.15 0.00 0.02 0.00 21 1 0.33 -0.15 0.15 -0.01 0.00 -0.02 -0.06 0.05 -0.02 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1429.4345 1471.0033 1491.2119 Red. masses -- 1.2596 1.2229 1.3557 Frc consts -- 1.5164 1.5591 1.7762 IR Inten -- 24.3799 136.8596 22.4888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.03 0.03 -0.03 -0.02 0.01 -0.02 0.03 2 1 -0.18 0.44 0.22 -0.05 0.12 0.01 -0.11 0.00 -0.20 3 1 0.01 0.50 -0.08 -0.16 0.14 -0.02 -0.08 -0.09 0.04 4 6 0.00 0.02 0.01 -0.04 0.03 0.01 -0.03 0.12 -0.01 5 6 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.05 -0.10 0.00 6 6 0.00 -0.02 0.00 0.01 -0.00 0.00 -0.01 0.03 -0.05 7 1 0.03 0.03 0.02 -0.02 0.02 0.06 -0.32 -0.11 0.27 8 1 -0.03 0.08 0.01 -0.01 -0.02 -0.06 0.24 -0.20 0.49 9 1 0.01 0.09 -0.01 -0.11 0.02 -0.01 0.19 0.25 -0.06 10 1 0.01 -0.05 -0.01 0.02 0.01 -0.01 -0.10 0.25 -0.02 11 1 0.02 -0.07 0.02 0.01 -0.09 0.02 0.04 -0.33 0.03 12 1 0.24 0.43 0.18 0.03 0.09 0.16 0.07 0.01 -0.12 13 1 0.02 -0.08 -0.02 0.46 -0.34 -0.10 -0.10 -0.19 -0.09 14 8 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.05 -0.03 0.02 -0.09 0.07 -0.02 0.01 -0.01 -0.00 16 1 -0.21 0.11 -0.04 0.45 -0.22 -0.10 -0.04 0.02 0.08 17 6 -0.01 -0.00 -0.02 0.02 0.01 0.02 0.00 -0.00 -0.00 18 1 0.04 -0.02 0.04 -0.02 0.02 -0.06 0.01 -0.00 -0.00 19 1 -0.01 -0.00 -0.01 0.01 -0.03 0.03 -0.02 0.00 0.01 20 1 0.05 0.00 0.03 -0.09 -0.02 -0.05 -0.01 -0.01 -0.01 21 1 -0.19 0.14 -0.08 0.23 -0.44 0.03 -0.01 0.09 0.01 22 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1503.4026 1508.2466 1509.5433 Red. masses -- 1.0464 1.1041 1.0754 Frc consts -- 1.3935 1.4799 1.4438 IR Inten -- 2.6450 8.1349 1.6692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 2 1 0.02 -0.01 0.04 0.04 0.07 0.17 0.02 -0.03 -0.00 3 1 0.02 0.02 -0.01 0.27 -0.02 -0.02 -0.06 0.04 -0.00 4 6 0.00 -0.00 0.00 0.01 -0.05 0.00 0.00 -0.03 -0.01 5 6 -0.00 0.00 -0.00 -0.01 0.05 -0.02 -0.00 0.03 -0.01 6 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 0.03 -0.03 -0.02 7 1 -0.02 -0.01 0.02 -0.21 0.01 0.38 -0.14 0.11 0.42 8 1 0.02 -0.01 0.03 0.10 -0.17 0.10 0.04 -0.17 -0.10 9 1 0.02 0.02 -0.00 -0.20 0.31 -0.07 -0.39 0.27 -0.07 10 1 -0.00 -0.01 -0.00 0.03 -0.12 0.00 0.02 -0.08 0.00 11 1 -0.02 -0.01 0.01 0.02 0.10 -0.01 0.05 0.08 -0.02 12 1 -0.02 -0.02 0.01 0.01 -0.05 -0.16 -0.02 0.01 0.08 13 1 -0.01 -0.01 -0.05 -0.05 0.15 0.07 0.06 0.09 0.15 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 15 6 -0.01 -0.01 0.01 -0.00 0.02 0.02 -0.00 -0.02 -0.01 16 1 0.04 -0.03 -0.08 0.09 -0.01 -0.28 -0.09 0.01 0.21 17 6 -0.03 -0.04 0.02 -0.01 -0.00 -0.03 0.01 0.01 0.03 18 1 -0.35 0.13 -0.24 -0.02 -0.01 0.35 0.05 0.00 -0.40 19 1 0.42 0.44 -0.38 0.02 -0.18 -0.04 -0.04 0.18 0.06 20 1 0.43 -0.01 0.28 0.10 0.27 0.09 -0.14 -0.31 -0.12 21 1 -0.03 -0.04 -0.00 -0.10 -0.26 -0.10 0.10 0.21 0.10 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1513.6133 1517.2637 1527.1827 Red. masses -- 1.0533 1.0512 1.1907 Frc consts -- 1.4217 1.4258 1.6362 IR Inten -- 10.5267 62.9889 21.6177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.04 0.00 -0.02 0.01 0.00 0.01 2 1 0.27 -0.31 0.13 0.17 0.09 0.46 -0.22 0.13 -0.29 3 1 -0.31 0.33 -0.04 0.52 0.12 -0.06 -0.19 -0.20 0.04 4 6 0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.08 0.01 5 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.05 0.07 -0.02 6 6 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.01 7 1 -0.11 -0.13 -0.00 -0.05 -0.14 -0.12 -0.11 -0.23 -0.14 8 1 0.09 -0.05 0.25 0.06 0.01 0.23 0.11 -0.00 0.35 9 1 0.20 0.09 -0.01 0.26 -0.00 0.01 0.36 0.05 0.01 10 1 0.03 -0.08 -0.00 0.03 -0.04 -0.01 0.10 -0.17 -0.02 11 1 -0.03 0.01 -0.01 -0.04 -0.02 0.01 0.08 0.26 -0.02 12 1 -0.28 -0.12 0.57 -0.08 -0.20 -0.18 0.18 0.25 -0.08 13 1 -0.06 0.11 -0.01 0.08 -0.04 -0.15 0.13 0.15 0.25 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 16 1 -0.01 0.01 -0.03 0.04 -0.02 0.02 0.03 -0.00 -0.15 17 6 -0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.01 18 1 0.01 -0.01 0.07 0.07 -0.01 -0.27 0.03 -0.00 -0.17 19 1 -0.01 -0.05 0.01 -0.06 0.09 0.07 -0.02 0.07 0.03 20 1 0.00 0.05 0.01 -0.14 -0.23 -0.11 -0.06 -0.14 -0.05 21 1 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.04 -0.12 -0.04 22 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1549.0420 1576.1057 2767.5110 Red. masses -- 1.1106 1.1899 1.0949 Frc consts -- 1.5701 1.7415 4.9411 IR Inten -- 65.2427 114.4946 262.5540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 2 1 0.01 0.06 0.11 0.09 -0.07 0.09 -0.00 -0.00 0.00 3 1 0.11 0.04 -0.02 0.06 0.09 -0.01 0.00 0.00 -0.00 4 6 -0.03 -0.01 -0.01 -0.04 0.06 -0.06 -0.00 -0.00 0.00 5 6 -0.02 0.01 -0.00 0.03 -0.06 0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 7 1 -0.04 -0.07 -0.05 0.05 0.06 -0.03 0.00 -0.00 0.00 8 1 0.03 -0.01 0.10 -0.03 0.06 -0.04 -0.00 -0.00 0.00 9 1 0.10 -0.00 0.01 -0.00 -0.05 0.01 -0.00 0.00 -0.00 10 1 0.06 -0.03 -0.01 0.02 0.10 0.00 0.00 -0.00 0.00 11 1 0.16 0.08 -0.04 0.31 0.01 -0.08 -0.00 -0.00 -0.01 12 1 0.00 -0.02 -0.04 -0.08 -0.11 0.02 -0.00 0.00 -0.00 13 1 0.34 -0.05 0.35 0.02 -0.14 0.78 0.02 0.01 -0.01 14 8 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 15 6 -0.04 -0.03 -0.06 0.02 -0.00 0.05 0.05 0.04 -0.06 16 1 -0.05 -0.06 0.45 -0.03 0.05 -0.29 -0.17 -0.38 -0.05 17 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.11 0.03 0.26 0.02 -0.01 -0.09 0.01 0.03 0.00 19 1 0.10 -0.12 -0.09 -0.03 0.07 0.02 -0.01 -0.00 -0.01 20 1 0.11 0.25 0.10 -0.01 -0.09 -0.02 0.01 0.00 -0.02 21 1 0.31 0.33 0.21 -0.17 -0.16 -0.09 -0.42 -0.15 0.79 22 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2790.3198 3009.9922 3026.8853 Red. masses -- 1.0569 1.0359 1.0356 Frc consts -- 4.8481 5.5298 5.5903 IR Inten -- 370.2264 76.2269 62.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 2 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.52 0.28 -0.27 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.58 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.40 0.23 -0.15 13 1 0.05 0.02 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 14 8 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.01 -0.06 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.41 0.80 0.06 0.01 0.02 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 18 1 -0.00 -0.01 0.00 -0.23 -0.47 -0.02 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.03 0.45 0.02 0.53 0.00 0.00 0.00 20 1 -0.01 -0.00 0.01 0.23 0.08 -0.42 -0.00 -0.00 0.00 21 1 -0.20 -0.10 0.37 -0.01 -0.00 0.02 0.00 0.00 -0.00 22 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3032.2436 3049.9115 3072.1348 Red. masses -- 1.0443 1.0824 1.0998 Frc consts -- 5.6571 5.9321 6.1155 IR Inten -- 14.2959 25.7697 115.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 0.06 0.03 -0.02 -0.01 -0.00 0.00 3 1 0.00 0.00 0.01 -0.01 -0.02 -0.19 -0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.25 0.19 -0.15 -0.01 0.01 -0.00 -0.00 0.00 -0.00 8 1 0.77 0.25 -0.26 0.06 0.02 -0.02 0.00 0.00 -0.00 9 1 -0.03 0.04 0.39 0.00 0.00 -0.01 -0.00 0.00 0.00 10 1 0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.00 11 1 -0.00 -0.01 -0.05 0.09 0.11 0.96 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 13 1 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -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 0.01 0.02 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.07 18 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.25 0.56 0.01 19 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.45 0.01 0.52 20 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.19 -0.07 0.30 21 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 22 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3083.5291 3083.7990 3095.2245 Red. masses -- 1.1017 1.1019 1.1009 Frc consts -- 6.1716 6.1738 6.2143 IR Inten -- 10.6473 149.5075 67.3233 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 0.03 0.01 -0.04 -0.07 0.02 -0.05 2 1 -0.50 -0.28 0.25 -0.30 -0.17 0.15 0.12 0.08 -0.08 3 1 0.05 0.05 0.51 0.03 0.03 0.32 0.02 0.05 0.49 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 11 1 0.01 0.02 0.13 0.01 0.01 0.09 0.01 0.02 0.13 12 1 -0.17 0.11 -0.08 -0.09 0.06 -0.04 0.69 -0.41 0.24 13 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 17 6 -0.02 -0.03 0.03 0.04 0.05 -0.05 -0.00 -0.00 -0.00 18 1 0.12 0.27 0.02 -0.21 -0.46 -0.03 0.01 0.01 0.00 19 1 -0.04 -0.01 -0.04 0.07 0.01 0.06 0.00 -0.00 0.01 20 1 0.20 0.06 -0.36 -0.34 -0.10 0.59 0.00 0.00 -0.00 21 1 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3110.4553 3146.5152 3165.6135 Red. masses -- 1.0919 1.0994 1.0919 Frc consts -- 6.2244 6.4130 6.4472 IR Inten -- 16.1613 13.5066 50.3205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.02 -0.01 -0.07 6 6 0.06 -0.01 -0.07 -0.06 0.03 -0.06 -0.02 0.01 -0.03 7 1 -0.22 0.18 -0.16 0.57 -0.45 0.35 0.25 -0.20 0.15 8 1 -0.43 -0.15 0.14 0.13 0.05 -0.06 0.02 0.01 -0.01 9 1 -0.03 0.10 0.80 -0.03 0.05 0.37 -0.02 0.03 0.23 10 1 -0.02 -0.01 -0.07 -0.09 -0.07 -0.41 0.20 0.15 0.86 11 1 0.00 0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.05 12 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 -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 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 17 -0.00 -0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 604.418653 3135.935460 3562.272986 X 0.999873 -0.010955 0.011599 Y 0.010752 0.999792 0.017355 Z -0.011787 -0.017229 0.999782 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14330 0.02762 0.02431 Rotational constants (GHZ): 2.98591 0.57550 0.50663 1 imaginary frequencies ignored. Zero-point vibrational energy 489204.7 (Joules/Mol) 116.92273 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.97 85.05 98.27 117.52 189.72 (Kelvin) 226.83 256.99 290.28 364.83 395.50 415.46 456.01 619.61 676.45 703.79 1155.68 1181.58 1260.15 1264.79 1313.91 1393.88 1458.29 1523.50 1535.02 1563.98 1618.98 1681.05 1712.98 1743.77 1840.90 1891.17 1913.28 1992.06 2021.57 2043.87 2056.64 2116.45 2145.52 2163.06 2170.03 2171.90 2177.75 2183.00 2197.28 2228.73 2267.66 3981.83 4014.65 4330.71 4355.01 4362.72 4388.14 4420.12 4436.51 4436.90 4453.34 4475.25 4527.13 4554.61 Zero-point correction= 0.186328 (Hartree/Particle) Thermal correction to Energy= 0.198054 Thermal correction to Enthalpy= 0.198998 Thermal correction to Gibbs Free Energy= 0.147270 Sum of electronic and zero-point Energies= -772.378269 Sum of electronic and thermal Energies= -772.366544 Sum of electronic and thermal Enthalpies= -772.365600 Sum of electronic and thermal Free Energies= -772.417328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.281 39.126 108.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.291 Vibrational 122.503 33.164 37.922 Vibration 1 0.594 1.982 5.386 Vibration 2 0.596 1.974 4.487 Vibration 3 0.598 1.969 4.202 Vibration 4 0.600 1.962 3.850 Vibration 5 0.612 1.921 2.919 Vibration 6 0.621 1.894 2.578 Vibration 7 0.629 1.869 2.343 Vibration 8 0.639 1.837 2.117 Vibration 9 0.665 1.757 1.706 Vibration 10 0.677 1.720 1.565 Vibration 11 0.685 1.695 1.481 Vibration 12 0.704 1.641 1.326 Vibration 13 0.792 1.403 0.857 Vibration 14 0.827 1.316 0.737 Vibration 15 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.182279D-67 -67.739264 -155.975418 Total V=0 0.924061D+18 17.965701 41.367554 Vib (Bot) 0.310664D-81 -81.507709 -187.678435 Vib (Bot) 1 0.551635D+01 0.741652 1.707716 Vib (Bot) 2 0.349386D+01 0.543306 1.251008 Vib (Bot) 3 0.302019D+01 0.480034 1.105319 Vib (Bot) 4 0.252060D+01 0.401503 0.924495 Vib (Bot) 5 0.154536D+01 0.189029 0.435256 Vib (Bot) 6 0.128325D+01 0.108313 0.249399 Vib (Bot) 7 0.112501D+01 0.051156 0.117792 Vib (Bot) 8 0.987627D+00 -0.005407 -0.012450 Vib (Bot) 9 0.768382D+00 -0.114423 -0.263468 Vib (Bot) 10 0.701285D+00 -0.154105 -0.354840 Vib (Bot) 11 0.662709D+00 -0.178677 -0.411419 Vib (Bot) 12 0.594193D+00 -0.226073 -0.520552 Vib (Bot) 13 0.404391D+00 -0.393198 -0.905372 Vib (Bot) 14 0.358714D+00 -0.445252 -1.025231 Vib (Bot) 15 0.339206D+00 -0.469536 -1.081146 Vib (V=0) 0.157491D+05 4.197256 9.664538 Vib (V=0) 1 0.603896D+01 0.780962 1.798232 Vib (V=0) 2 0.402946D+01 0.605247 1.393632 Vib (V=0) 3 0.356130D+01 0.551608 1.270124 Vib (V=0) 4 0.306971D+01 0.487097 1.121582 Vib (V=0) 5 0.212423D+01 0.327202 0.753411 Vib (V=0) 6 0.187722D+01 0.273516 0.629793 Vib (V=0) 7 0.173112D+01 0.238326 0.548766 Vib (V=0) 8 0.160698D+01 0.206011 0.474357 Vib (V=0) 9 0.141674D+01 0.151290 0.348358 Vib (V=0) 10 0.136128D+01 0.133947 0.308425 Vib (V=0) 11 0.133017D+01 0.123907 0.285307 Vib (V=0) 12 0.127657D+01 0.106046 0.244179 Vib (V=0) 13 0.114306D+01 0.058071 0.133713 Vib (V=0) 14 0.111537D+01 0.047417 0.109183 Vib (V=0) 15 0.110420D+01 0.043049 0.099124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.930169D+06 5.968562 13.743121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001498 -0.000000836 0.000000647 2 1 -0.000002709 -0.000000773 0.000000176 3 1 -0.000001659 -0.000001362 0.000001455 4 6 -0.000001006 0.000000177 0.000000272 5 6 -0.000000329 -0.000000738 0.000000516 6 6 0.000000540 0.000000201 0.000000296 7 1 0.000000955 -0.000000218 0.000000583 8 1 0.000000668 0.000000931 -0.000000043 9 1 0.000000369 0.000000454 -0.000000711 10 1 -0.000000155 -0.000001121 0.000001585 11 1 -0.000000989 0.000000243 -0.000000795 12 1 -0.000001931 -0.000000773 0.000000103 13 1 -0.000000266 0.000000100 -0.000000103 14 8 0.000001860 -0.000000999 0.000001146 15 6 0.000001390 -0.000000878 -0.000000906 16 1 0.000002003 0.000001349 -0.000000960 17 6 0.000001467 0.000001137 -0.000000520 18 1 0.000000068 0.000000664 -0.000000572 19 1 0.000000986 0.000001243 -0.000001445 20 1 0.000001728 0.000000843 -0.000000393 21 1 0.000000493 0.000001360 -0.000001433 22 17 -0.000001988 -0.000001005 0.000001103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002709 RMS 0.000001053 B after Tr= -0.164368 -0.027186 0.067798 Rot= 0.999760 0.001370 0.021547 0.003663 Ang= 2.51 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 C,4,B4,1,A3,2,D2,0 C,5,B5,4,A4,1,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,1,D7,0 H,4,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 C,15,B16,14,A15,16,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,15,B20,14,A19,16,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.09824162 B2=1.0980039 B3=1.52346293 B4=1.4435382 B5=1.50489715 B6=1.0923718 B7=1.0995048 B8=1.09470913 B9=1.08947653 B10=1.09848163 B11=1.09679523 B12=2.26807056 B13=3.56613287 B14=1.37419494 B15=1.11858001 B16=1.54307662 B17=1.09848608 B18=1.10020816 B19=1.09821035 B20=1.11991239 B21=3.52087501 A1=107.44198075 A2=112.165004 A3=117.74039318 A4=117.29331938 A5=112.60466705 A6=105.91514533 A7=111.46353762 A8=114.59150649 A9=112.24280266 A10=107.71551181 A11=143.05208198 A12=156.00721719 A13=108.8444499 A14=112.24287702 A15=113.3118613 A16=110.2830327 A17=112.42566892 A18=110.16179175 A19=113.12637052 A20=61.96129322 D1=-122.4053739 D2=71.47152027 D3=178.07185898 D4=-179.26337187 D5=-59.34024462 D6=57.68915142 D7=40.43067952 D8=-60.69948164 D9=115.31004414 D10=-127.08221942 D11=-133.6425282 D12=-75.65280546 D13=158.7925299 D14=121.17555216 D15=60.92759788 D16=-178.28052229 D17=-57.48852545 D18=-117.24906848 D19=-88.71980979 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.594767D+00 0.151175D+01 0.504265D+01 x -0.271447D+00 -0.689949D+00 -0.230142D+01 y -0.442865D+00 -0.112565D+01 -0.375476D+01 z -0.289716D+00 -0.736385D+00 -0.245632D+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 0.133480D+03 0.197797D+02 0.220079D+02 aniso 0.109742D+03 0.162620D+02 0.180940D+02 xx 0.960094D+02 0.142271D+02 0.158298D+02 yx 0.619139D+01 0.917469D+00 0.102082D+01 yy 0.118443D+03 0.175514D+02 0.195285D+02 zx 0.203456D+02 0.301491D+01 0.335454D+01 zy 0.369927D+02 0.548175D+01 0.609927D+01 zz 0.185989D+03 0.275607D+02 0.306654D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07280171 -0.14348708 -0.02558369 1 -0.97093019 1.51288666 -0.71423078 1 1.91297983 -0.16170477 -0.98408943 6 -1.36021309 -2.59797763 -0.48402608 6 -1.55100447 -3.49611710 -3.05274912 6 -2.89772244 -5.96514764 -3.47427555 1 -2.93662247 -6.51836033 -5.46266913 1 -1.84946629 -7.38119134 -2.37287730 1 -4.83419281 -5.90459060 -2.74906049 1 0.16743595 -3.27994249 -4.16582549 1 -3.19440481 -2.63020991 0.48745199 1 0.43390148 0.13445528 1.99634667 1 -0.20370889 -4.38695534 0.50975825 8 0.93747690 -6.60861266 1.66817072 6 -0.22198305 -7.03982140 3.95144740 1 -0.65360553 -9.08659644 4.25575989 6 1.36378123 -6.16066464 6.23518240 1 1.70460237 -4.11569413 6.13011444 1 0.43581266 -6.57042867 8.05000795 1 3.21405134 -7.10053040 6.22555714 1 -2.10607096 -6.09067614 4.11931321 17 -3.68569596 -0.85634530 -5.46933706 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.594767D+00 0.151175D+01 0.504265D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.594767D+00 0.151175D+01 0.504265D+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 0.133480D+03 0.197797D+02 0.220079D+02 aniso 0.109742D+03 0.162620D+02 0.180940D+02 xx 0.105236D+03 0.155943D+02 0.173511D+02 yx -0.158253D+02 -0.234507D+01 -0.260925D+01 yy 0.125319D+03 0.185704D+02 0.206624D+02 zx 0.329064D+02 0.487623D+01 0.542554D+01 zy -0.398282D+02 -0.590193D+01 -0.656678D+01 zz 0.169886D+03 0.251745D+02 0.280104D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H14Cl1O1(1-)\BESSELMAN\21- Oct-2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcAll) SCRF=(PCM,S olvent=ethanol) Geom=Connectivity FREQ\\C6H14OCl(-1) E2 trans Zaitsev TS\\-1,1\C,0.0219563813,0.0488984429,-0.0675255549\H,-0.0863858967,-0. 1032701478,1.014713482\H,1.0886308735,0.2100953307,-0.2720583396\C,-0. 8162404048,1.2174382174,-0.5703975496\C,-0.3912921189,2.5507346329,-0. 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It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 7 hours 14 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 36 minutes 27.9 seconds. File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 20:19:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.chk" -------------------------------- C6H14OCl(-1) E2 trans Zaitsev TS -------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0219563813,0.0488984429,-0.0675255549 H,0,-0.0863858967,-0.1032701478,1.014713482 H,0,1.0886308735,0.2100953307,-0.2720583396 C,0,-0.8162404048,1.2174382174,-0.5703975496 C,0,-0.3912921189,2.5507346329,-0.2160782819 C,0,-1.2008928149,3.6991186293,-0.7550368547 H,0,-0.8052711931,4.670905798,-0.451080622 H,0,-1.1611139747,3.6083430173,-1.8500657293 H,0,-2.24992333,3.6274367895,-0.4504309266 H,0,0.6856595963,2.7097660322,-0.2590100408 H,0,-1.8894244411,1.0671496431,-0.3905330021 H,0,-0.2684327965,-0.8837069673,-0.5664053557 H,0,-0.7463099107,1.2797470724,-1.8107761479 O,0,-0.7754321785,1.4226410546,-3.2603779468 C,0,-1.9066365828,0.8062915512,-3.7388145975 H,0,-2.4240534919,1.4178760088,-4.5194972614 C,0,-1.6302595543,-0.5771007622,-4.3640560676 H,0,-1.202500659,-1.255613636,-3.6135134145 H,0,-2.5403922077,-1.0439788036,-4.7691998027 H,0,-0.8996102202,-0.4851254925,-5.1787695628 H,0,-2.6897698411,0.6529750674,-2.9530664758 Cl,0,-0.4598462729,2.8849691237,1.9625311277 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.098 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5235 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4435 calculate D2E/DX2 analytically ! ! R6 R(4,11) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.2439 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5049 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2052 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0995 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4569 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3742 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1186 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5431 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1199 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0985 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.442 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.165 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 107.7155 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.1247 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 107.2961 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 110.879 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.7404 calculate D2E/DX2 analytically ! ! A8 A(1,4,11) 112.2428 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 109.6722 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 111.9487 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 100.4828 calculate D2E/DX2 analytically ! ! A12 A(11,4,13) 103.0059 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.2933 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 114.5915 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 111.9216 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 113.972 calculate D2E/DX2 analytically ! ! A17 A(6,5,22) 102.7935 calculate D2E/DX2 analytically ! ! A18 A(10,5,22) 92.7247 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 112.6047 calculate D2E/DX2 analytically ! ! A20 A(5,6,8) 105.9151 calculate D2E/DX2 analytically ! ! A21 A(5,6,9) 111.4635 calculate D2E/DX2 analytically ! ! A22 A(7,6,8) 109.7225 calculate D2E/DX2 analytically ! ! A23 A(7,6,9) 109.1403 calculate D2E/DX2 analytically ! ! A24 A(8,6,9) 107.8414 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.5948 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.2429 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.3119 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 113.1264 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 106.8716 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 103.9492 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 106.6666 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.283 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.4257 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.1618 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.1569 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.4293 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.2235 calculate D2E/DX2 analytically ! ! A38 L(4,13,14,6,-1) 176.5328 calculate D2E/DX2 analytically ! ! A39 L(4,13,14,6,-2) 184.0522 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 71.4715 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,11) -60.6995 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -174.5544 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -48.8182 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,11) 179.0108 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 65.156 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -168.0605 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,11) 59.7685 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,13) -54.0864 calculate D2E/DX2 analytically ! ! D10 D(1,4,5,6) 178.0719 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,10) 40.4307 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,22) -63.4872 calculate D2E/DX2 analytically ! ! D13 D(11,4,5,6) -49.6256 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,10) 172.7332 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,22) 68.8153 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 59.1171 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,10) -78.524 calculate D2E/DX2 analytically ! ! D18 D(13,4,5,22) 177.558 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,15) 97.1507 calculate D2E/DX2 analytically ! ! D20 D(5,4,14,15) -137.3194 calculate D2E/DX2 analytically ! ! D21 D(11,4,14,15) -22.5279 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) -179.2634 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,8) -59.3402 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 57.6892 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -41.3685 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,8) 78.5546 calculate D2E/DX2 analytically ! ! D27 D(10,5,6,9) -164.416 calculate D2E/DX2 analytically ! ! D28 D(22,5,6,7) 57.5087 calculate D2E/DX2 analytically ! ! D29 D(22,5,6,8) 177.4318 calculate D2E/DX2 analytically ! ! D30 D(22,5,6,9) -65.5388 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 136.5224 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -102.302 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 19.2733 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 60.9276 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -178.2805 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -57.4885 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -174.9191 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -54.1272 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 66.6648 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.2025 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.5894 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 177.3814 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021956 0.048898 -0.067526 2 1 0 -0.086386 -0.103270 1.014713 3 1 0 1.088631 0.210095 -0.272058 4 6 0 -0.816240 1.217438 -0.570398 5 6 0 -0.391292 2.550735 -0.216078 6 6 0 -1.200893 3.699119 -0.755037 7 1 0 -0.805271 4.670906 -0.451081 8 1 0 -1.161114 3.608343 -1.850066 9 1 0 -2.249923 3.627437 -0.450431 10 1 0 0.685660 2.709766 -0.259010 11 1 0 -1.889424 1.067150 -0.390533 12 1 0 -0.268433 -0.883707 -0.566405 13 1 0 -0.746310 1.279747 -1.810776 14 8 0 -0.775432 1.422641 -3.260378 15 6 0 -1.906637 0.806292 -3.738815 16 1 0 -2.424053 1.417876 -4.519497 17 6 0 -1.630260 -0.577101 -4.364056 18 1 0 -1.202501 -1.255614 -3.613513 19 1 0 -2.540392 -1.043979 -4.769200 20 1 0 -0.899610 -0.485125 -5.178770 21 1 0 -2.689770 0.652975 -2.953066 22 17 0 -0.459846 2.884969 1.962531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098242 0.000000 3 H 1.098004 1.770493 0.000000 4 C 1.523463 2.188501 2.175381 0.000000 5 C 2.540084 2.941353 2.769819 1.443538 0.000000 6 C 3.910517 4.339620 4.201008 2.518092 1.504897 7 H 4.711090 5.045602 4.849510 3.455546 2.172954 8 H 4.152921 4.810205 4.370303 2.733663 2.093102 9 H 4.256053 4.554747 4.780793 2.806765 2.160722 10 H 2.749070 3.183017 2.531977 2.140025 1.089477 11 H 2.189645 2.568180 3.101192 1.098482 2.115623 12 H 1.096795 1.772614 1.767672 2.171387 3.454448 13 H 2.268071 3.214285 2.622750 1.243910 2.069905 14 O 3.566133 4.591252 3.724923 2.698105 3.269238 15 C 4.215623 5.170749 4.620116 3.375925 4.212959 16 H 5.260904 6.197263 5.642555 4.268563 4.892331 17 C 4.645629 5.615979 4.975589 4.274908 5.340797 18 H 3.971785 4.898376 4.308469 3.940271 5.166131 19 H 5.464957 6.353010 5.913273 5.071158 6.186397 20 H 5.221042 6.258305 5.339686 4.913529 5.839789 21 H 4.005585 4.805496 4.654058 3.083155 4.046677 22 Cl 3.520875 3.157120 3.813938 3.053425 2.205165 6 7 8 9 10 6 C 0.000000 7 H 1.092372 0.000000 8 H 1.099505 1.792435 0.000000 9 H 1.094709 1.782091 1.773372 0.000000 10 H 2.187222 2.470999 2.597974 3.081624 0.000000 11 H 2.744850 3.763790 3.019658 2.586236 3.057212 12 H 4.680529 5.581686 4.756383 4.928506 3.730661 13 H 2.678542 3.654067 2.365579 3.102102 2.550190 14 O 3.411759 4.294679 2.629643 3.864072 3.577665 15 C 4.215383 5.192056 3.460443 4.346283 4.738381 16 H 4.568517 5.454784 3.676823 4.633550 5.430566 17 C 5.612079 6.597996 4.904914 5.777420 5.746162 18 H 5.720163 6.729220 5.173928 5.911545 5.526489 19 H 6.356472 7.369987 5.662848 6.368537 6.696254 20 H 6.096563 6.996042 5.282531 6.410437 6.076549 21 H 4.040678 5.094608 3.505367 3.912042 4.783498 22 Cl 2.932092 3.022319 3.943468 3.094838 2.505619 11 12 13 14 15 11 H 0.000000 12 H 2.542516 0.000000 13 H 1.835483 2.541133 0.000000 14 O 3.098929 3.582426 1.456919 0.000000 15 C 3.358472 3.950188 2.299533 1.374195 0.000000 16 H 4.178179 5.056770 3.189212 2.074453 1.118580 17 C 4.308087 4.046076 3.278489 2.438812 1.543077 18 H 4.031711 3.208686 3.144205 2.734985 2.182421 19 H 4.904421 4.780269 4.167818 3.387601 2.210620 20 H 5.129961 4.672382 3.805477 2.708361 2.180672 21 H 2.716371 3.731007 2.339809 2.086028 1.119912 22 Cl 3.299253 4.542585 4.110553 5.432934 6.238545 16 17 18 19 20 16 H 0.000000 17 C 2.152720 0.000000 18 H 3.075800 1.098486 0.000000 19 H 2.477219 1.100208 1.780549 0.000000 20 H 2.525863 1.098210 1.770712 1.781076 0.000000 21 H 1.763345 2.150939 2.508161 2.490041 3.074687 22 Cl 6.930163 7.306264 6.984857 8.067311 7.908799 21 22 21 H 0.000000 22 Cl 5.841015 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314850 2.014813 0.227189 2 1 0 1.184971 2.516494 -0.217040 3 1 0 0.392630 2.124390 1.316939 4 6 0 0.231589 0.547074 -0.172497 5 6 0 1.199676 -0.360163 0.396301 6 6 0 1.080829 -1.814859 0.029625 7 1 0 1.841936 -2.432840 0.511384 8 1 0 0.081581 -2.129307 0.363597 9 1 0 1.133472 -1.960381 -1.054091 10 1 0 1.420998 -0.185592 1.448680 11 1 0 0.135630 0.416790 -1.258996 12 1 0 -0.582728 2.558373 -0.091961 13 1 0 -0.824034 0.053740 0.262923 14 8 0 -2.046775 -0.618199 0.682465 15 6 0 -2.937006 -0.601883 -0.364261 16 1 0 -3.451345 -1.586147 -0.498051 17 6 0 -4.042346 0.463615 -0.209264 18 1 0 -3.599564 1.467906 -0.164384 19 1 0 -4.763810 0.443807 -1.039659 20 1 0 -4.592683 0.304583 0.727701 21 1 0 -2.448199 -0.415899 -1.354555 22 17 0 3.256459 0.134005 -0.226751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9859125 0.5755033 0.5066263 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, 304 primitive gaussians, 152 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.4044081260 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 3.83D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Initial guess from the checkpoint file: "/scratch/webmo-13362/536064/Gau-8447.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= 9187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 780. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1387 256. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 780. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1326 260. Error on total polarization charges = 0.01136 SCF Done: E(RB3LYP) = -772.564597545 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0058 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 152 NOA= 38 NOB= 38 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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= 24.8520, EpsInf= 1.8526) 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=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=79364607. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.28D-15 1.45D-09 XBig12= 2.23D+02 1.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.28D-15 1.45D-09 XBig12= 2.77D+01 1.37D+00. 66 vectors produced by pass 2 Test12= 6.28D-15 1.45D-09 XBig12= 6.41D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 6.28D-15 1.45D-09 XBig12= 1.20D-03 3.65D-03. 66 vectors produced by pass 4 Test12= 6.28D-15 1.45D-09 XBig12= 9.55D-07 8.47D-05. 29 vectors produced by pass 5 Test12= 6.28D-15 1.45D-09 XBig12= 6.27D-10 2.31D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 1.45D-09 XBig12= 3.40D-13 5.66D-08. 1 vectors produced by pass 7 Test12= 6.28D-15 1.45D-09 XBig12= 1.97D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 69 vectors. Isotropic polarizability for W= 0.000000 133.48 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.46888 -19.02216 -10.22866 -10.17996 -10.17009 Alpha occ. eigenvalues -- -10.16107 -10.14652 -10.14461 -9.38354 -7.14443 Alpha occ. eigenvalues -- -7.13958 -7.13951 -0.88564 -0.79772 -0.72657 Alpha occ. eigenvalues -- -0.70974 -0.68885 -0.62368 -0.55145 -0.54579 Alpha occ. eigenvalues -- -0.44270 -0.42662 -0.42292 -0.40949 -0.39427 Alpha occ. eigenvalues -- -0.38990 -0.36481 -0.34573 -0.34224 -0.33386 Alpha occ. eigenvalues -- -0.32616 -0.31817 -0.30525 -0.26585 -0.25683 Alpha occ. eigenvalues -- -0.25616 -0.16932 -0.15846 Alpha virt. eigenvalues -- -0.00903 0.10623 0.12871 0.13110 0.14566 Alpha virt. eigenvalues -- 0.16623 0.16842 0.18210 0.18987 0.19334 Alpha virt. eigenvalues -- 0.19505 0.20371 0.21193 0.23609 0.25392 Alpha virt. eigenvalues -- 0.26425 0.27497 0.28117 0.30942 0.33938 Alpha virt. eigenvalues -- 0.41007 0.46651 0.48306 0.49102 0.52220 Alpha virt. eigenvalues -- 0.52829 0.55805 0.57917 0.58177 0.60240 Alpha virt. eigenvalues -- 0.61302 0.62327 0.64926 0.65934 0.67992 Alpha virt. eigenvalues -- 0.68130 0.70521 0.74640 0.75731 0.79606 Alpha virt. eigenvalues -- 0.81986 0.83598 0.86483 0.87057 0.88714 Alpha virt. eigenvalues -- 0.89213 0.90327 0.91474 0.92459 0.92956 Alpha virt. eigenvalues -- 0.93615 0.94625 0.94835 0.95432 0.96173 Alpha virt. eigenvalues -- 0.98219 0.98773 1.00027 1.02043 1.03626 Alpha virt. eigenvalues -- 1.06752 1.08955 1.13625 1.17837 1.24065 Alpha virt. eigenvalues -- 1.36073 1.39699 1.41120 1.46977 1.49840 Alpha virt. eigenvalues -- 1.53609 1.54905 1.58704 1.62601 1.64153 Alpha virt. eigenvalues -- 1.71127 1.80037 1.83445 1.85930 1.88859 Alpha virt. eigenvalues -- 1.91490 1.94161 1.97813 1.99835 2.01921 Alpha virt. eigenvalues -- 2.05959 2.07893 2.13586 2.19161 2.19581 Alpha virt. eigenvalues -- 2.21993 2.23670 2.25203 2.30272 2.32880 Alpha virt. eigenvalues -- 2.34611 2.41118 2.43274 2.44453 2.50815 Alpha virt. eigenvalues -- 2.52857 2.62430 2.72598 2.77308 2.78339 Alpha virt. eigenvalues -- 2.92540 3.95671 4.18842 4.20652 4.25939 Alpha virt. eigenvalues -- 4.29959 4.40508 4.44530 4.57017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083981 0.368848 0.374989 0.351758 -0.038109 0.004856 2 H 0.368848 0.589015 -0.033186 -0.031621 -0.007764 -0.000038 3 H 0.374989 -0.033186 0.586611 -0.035708 -0.005569 0.000067 4 C 0.351758 -0.031621 -0.035708 5.311839 0.431517 -0.053190 5 C -0.038109 -0.007764 -0.005569 0.431517 4.968829 0.372053 6 C 0.004856 -0.000038 0.000067 -0.053190 0.372053 5.166966 7 H -0.000160 0.000003 0.000000 0.005054 -0.027095 0.363674 8 H 0.000280 -0.000029 0.000012 -0.002652 -0.032525 0.323256 9 H -0.000053 0.000018 0.000006 -0.003969 -0.033481 0.373745 10 H -0.006387 0.000022 0.005954 -0.045215 0.371168 -0.043652 11 H -0.045150 -0.003023 0.005022 0.368709 -0.043070 -0.005710 12 H 0.369752 -0.034400 -0.030712 -0.032444 0.004678 -0.000145 13 H -0.017283 0.002253 -0.002058 0.176895 -0.019192 -0.000729 14 O 0.001249 -0.000044 0.000249 -0.101043 -0.005136 -0.007352 15 C 0.000154 -0.000009 -0.000023 0.009663 -0.000395 0.000032 16 H -0.000004 0.000000 0.000001 -0.001262 -0.000050 0.000201 17 C -0.000033 -0.000000 0.000003 -0.000339 -0.000008 -0.000025 18 H -0.000007 -0.000001 0.000006 -0.000464 -0.000002 0.000001 19 H -0.000003 0.000000 -0.000000 0.000021 0.000001 0.000001 20 H 0.000002 0.000000 -0.000001 0.000055 0.000002 -0.000000 21 H -0.000323 0.000025 -0.000001 0.009504 0.000546 -0.000133 22 Cl -0.004423 0.009631 -0.000426 -0.044376 0.108379 -0.046291 7 8 9 10 11 12 1 C -0.000160 0.000280 -0.000053 -0.006387 -0.045150 0.369752 2 H 0.000003 -0.000029 0.000018 0.000022 -0.003023 -0.034400 3 H 0.000000 0.000012 0.000006 0.005954 0.005022 -0.030712 4 C 0.005054 -0.002652 -0.003969 -0.045215 0.368709 -0.032444 5 C -0.027095 -0.032525 -0.033481 0.371168 -0.043070 0.004678 6 C 0.363674 0.323256 0.373745 -0.043652 -0.005710 -0.000145 7 H 0.559646 -0.021979 -0.029634 -0.004181 -0.000055 0.000002 8 H -0.021979 0.561317 -0.025435 -0.001006 0.000266 -0.000003 9 H -0.029634 -0.025435 0.553643 0.004868 0.004564 -0.000001 10 H -0.004181 -0.001006 0.004868 0.577905 0.006448 0.000003 11 H -0.000055 0.000266 0.004564 0.006448 0.613853 -0.001689 12 H 0.000002 -0.000003 -0.000001 0.000003 -0.001689 0.588879 13 H -0.000109 -0.002923 -0.000347 -0.002113 -0.023133 -0.001570 14 O 0.000080 0.026130 -0.000098 0.000167 -0.000612 0.000849 15 C 0.000007 0.001111 -0.000009 -0.000020 -0.000778 0.000137 16 H -0.000003 -0.000670 -0.000013 0.000002 0.000033 0.000010 17 C 0.000000 0.000164 0.000000 -0.000000 -0.000073 -0.000085 18 H -0.000000 -0.000005 -0.000000 0.000001 0.000014 0.001129 19 H -0.000000 -0.000005 -0.000000 0.000000 0.000005 0.000001 20 H 0.000000 -0.000002 0.000000 -0.000000 0.000003 -0.000009 21 H 0.000002 -0.000427 0.000164 0.000006 0.003798 -0.000189 22 Cl 0.000702 0.003542 -0.001747 -0.039912 -0.002624 -0.000042 13 14 15 16 17 18 1 C -0.017283 0.001249 0.000154 -0.000004 -0.000033 -0.000007 2 H 0.002253 -0.000044 -0.000009 0.000000 -0.000000 -0.000001 3 H -0.002058 0.000249 -0.000023 0.000001 0.000003 0.000006 4 C 0.176895 -0.101043 0.009663 -0.001262 -0.000339 -0.000464 5 C -0.019192 -0.005136 -0.000395 -0.000050 -0.000008 -0.000002 6 C -0.000729 -0.007352 0.000032 0.000201 -0.000025 0.000001 7 H -0.000109 0.000080 0.000007 -0.000003 0.000000 -0.000000 8 H -0.002923 0.026130 0.001111 -0.000670 0.000164 -0.000005 9 H -0.000347 -0.000098 -0.000009 -0.000013 0.000000 -0.000000 10 H -0.002113 0.000167 -0.000020 0.000002 -0.000000 0.000001 11 H -0.023133 -0.000612 -0.000778 0.000033 -0.000073 0.000014 12 H -0.001570 0.000849 0.000137 0.000010 -0.000085 0.001129 13 H 0.494108 0.141931 -0.027641 0.005764 -0.000080 0.001929 14 O 0.141931 8.507300 0.304830 -0.046358 -0.071705 0.004676 15 C -0.027641 0.304830 4.737070 0.344975 0.333045 -0.029693 16 H 0.005764 -0.046358 0.344975 0.802191 -0.074270 0.007703 17 C -0.000080 -0.071705 0.333045 -0.074270 5.311320 0.358570 18 H 0.001929 0.004676 -0.029693 0.007703 0.358570 0.612400 19 H -0.000017 0.004327 -0.014240 0.005461 0.297725 -0.028062 20 H -0.000323 0.005006 -0.029421 -0.008286 0.356916 -0.037235 21 H -0.016573 -0.054454 0.330217 -0.077497 -0.067329 -0.008963 22 Cl 0.001355 -0.000078 -0.000001 -0.000000 0.000000 -0.000000 19 20 21 22 1 C -0.000003 0.000002 -0.000323 -0.004423 2 H 0.000000 0.000000 0.000025 0.009631 3 H -0.000000 -0.000001 -0.000001 -0.000426 4 C 0.000021 0.000055 0.009504 -0.044376 5 C 0.000001 0.000002 0.000546 0.108379 6 C 0.000001 -0.000000 -0.000133 -0.046291 7 H -0.000000 0.000000 0.000002 0.000702 8 H -0.000005 -0.000002 -0.000427 0.003542 9 H -0.000000 0.000000 0.000164 -0.001747 10 H 0.000000 -0.000000 0.000006 -0.039912 11 H 0.000005 0.000003 0.003798 -0.002624 12 H 0.000001 -0.000009 -0.000189 -0.000042 13 H -0.000017 -0.000323 -0.016573 0.001355 14 O 0.004327 0.005006 -0.054454 -0.000078 15 C -0.014240 -0.029421 0.330217 -0.000001 16 H 0.005461 -0.008286 -0.077497 -0.000000 17 C 0.297725 0.356916 -0.067329 0.000000 18 H -0.028062 -0.037235 -0.008963 -0.000000 19 H 0.657581 -0.029738 0.004383 0.000000 20 H -0.029738 0.618520 0.008366 0.000000 21 H 0.004383 0.008366 0.832553 0.000020 22 Cl 0.000000 0.000000 0.000020 17.552938 Mulliken charges: 1 1 C -0.443935 2 H 0.140299 3 H 0.134765 4 C -0.312732 5 C -0.044777 6 C -0.447587 7 H 0.154046 8 H 0.171581 9 H 0.157777 10 H 0.175943 11 H 0.123203 12 H 0.135850 13 H 0.289856 14 O -0.709915 15 C 0.040986 16 H 0.042072 17 C -0.443797 18 H 0.118003 19 H 0.102559 20 H 0.116144 21 H 0.036304 22 Cl -0.536644 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033021 4 C 0.100327 5 C 0.131166 6 C 0.035817 14 O -0.709915 15 C 0.119362 17 C -0.107092 22 Cl -0.536644 APT charges: 1 1 C 0.242883 2 H -0.053307 3 H -0.051511 4 C -0.812837 5 C 1.424631 6 C -0.051434 7 H -0.020633 8 H 0.050387 9 H -0.007557 10 H -0.087347 11 H 0.034518 12 H -0.051788 13 H 0.879678 14 O -1.581925 15 C 1.068994 16 H -0.303746 17 C 0.057113 18 H -0.065659 19 H -0.112541 20 H -0.066773 21 H -0.209055 22 Cl -1.282091 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086278 4 C 0.101358 5 C 1.337284 6 C -0.029237 14 O -1.581925 15 C 0.556193 17 C -0.187859 22 Cl -1.282091 Electronic spatial extent (au): = 2220.0782 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2618 Y= 0.5023 Z= -0.6641 Tot= 1.5117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.2262 YY= -64.1950 ZZ= -63.7668 XY= -5.7891 XZ= 6.7878 YZ= 1.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.4969 YY= 14.5343 ZZ= 14.9625 XY= -5.7891 XZ= 6.7878 YZ= 1.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.0835 YYY= -3.5940 ZZZ= 3.4093 XYY= 6.6551 XXY= -0.7865 XXZ= 2.8247 XZZ= 6.9981 YZZ= 0.2682 YYZ= 0.1356 XYZ= -2.5658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2885.7466 YYYY= -524.9996 ZZZZ= -148.2532 XXXY= -10.1327 XXXZ= 18.9418 YYYX= -7.6454 YYYZ= -4.1682 ZZZX= -1.6088 ZZZY= 0.9259 XXYY= -502.3166 XXZZ= -438.0234 YYZZ= -111.8240 XXYZ= 0.9880 YYXZ= -0.3046 ZZXY= -3.7132 N-N= 4.424044081260D+02 E-N=-2.717410458692D+03 KE= 7.680925840172D+02 Exact polarizability: 206.111 4.953 102.871 -0.305 -0.915 91.459 Approx polarizability: 219.993 8.804 105.779 -6.717 -3.277 105.359 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 --- -582.2605 -20.0972 -0.0039 -0.0017 -0.0011 18.0220 Low frequencies --- 22.9258 38.0694 59.6332 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 744.1382356 90.8702745 60.1515033 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 -- -582.2567 37.5144 59.1105 Red. masses -- 2.4342 3.4700 4.1689 Frc consts -- 0.4862 0.0029 0.0086 IR Inten -- 5999.5604 0.6350 4.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.01 -0.11 -0.09 -0.15 -0.07 0.00 0.12 2 1 0.04 0.07 0.04 -0.12 -0.06 -0.13 -0.11 0.02 0.06 3 1 -0.01 -0.00 0.00 -0.16 -0.05 -0.15 -0.01 0.01 0.11 4 6 0.06 0.05 -0.05 -0.02 -0.10 -0.10 -0.05 -0.00 0.13 5 6 0.24 0.01 -0.04 0.01 -0.04 -0.04 -0.00 0.03 0.09 6 6 0.02 0.01 0.00 0.11 -0.05 -0.02 -0.03 0.01 0.17 7 1 -0.07 -0.08 0.02 0.11 -0.00 0.04 -0.01 0.03 0.16 8 1 -0.05 0.22 0.02 0.10 -0.11 -0.09 -0.02 0.04 0.21 9 1 -0.01 -0.02 0.00 0.19 -0.07 -0.02 -0.07 -0.04 0.17 10 1 0.04 -0.04 0.01 -0.07 -0.01 -0.02 0.09 0.08 0.06 11 1 0.27 0.12 -0.08 0.03 -0.15 -0.10 -0.09 -0.02 0.14 12 1 0.03 -0.01 -0.02 -0.12 -0.14 -0.20 -0.10 -0.03 0.16 13 1 0.68 0.40 -0.27 -0.01 -0.13 -0.10 -0.03 -0.05 0.13 14 8 -0.13 -0.08 0.04 0.00 -0.12 -0.06 -0.00 -0.18 0.00 15 6 0.00 -0.02 0.04 -0.09 0.03 0.02 0.06 -0.04 -0.05 16 1 -0.10 0.00 -0.13 -0.26 0.12 0.06 -0.09 0.04 -0.06 17 6 -0.01 0.00 -0.01 0.09 0.20 0.14 0.23 0.15 -0.13 18 1 0.00 -0.00 0.02 0.25 0.13 0.11 0.40 0.08 -0.11 19 1 -0.01 0.03 -0.02 -0.00 0.32 0.22 0.28 0.27 -0.16 20 1 -0.02 0.00 -0.01 0.16 0.28 0.20 0.16 0.26 -0.15 21 1 -0.01 0.03 -0.01 -0.16 -0.03 -0.02 0.15 -0.13 -0.02 22 17 -0.08 -0.01 0.02 0.01 0.07 0.09 -0.06 0.01 -0.13 4 5 6 A A A Frequencies -- 68.3036 81.6828 131.8591 Red. masses -- 3.5615 2.5837 2.7409 Frc consts -- 0.0098 0.0102 0.0281 IR Inten -- 25.9374 10.5397 5.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.06 -0.02 -0.08 0.01 -0.02 -0.01 -0.11 2 1 0.05 0.08 -0.05 -0.04 -0.07 -0.02 -0.05 -0.03 -0.18 3 1 -0.00 0.14 -0.06 -0.01 -0.05 0.00 0.04 0.05 -0.12 4 6 0.00 0.10 -0.02 0.02 -0.10 0.05 -0.05 -0.02 -0.03 5 6 -0.04 0.09 0.03 0.07 -0.04 0.06 -0.04 -0.02 -0.04 6 6 -0.13 0.08 0.12 0.13 -0.06 0.13 -0.05 -0.02 -0.08 7 1 -0.20 0.05 0.20 0.15 -0.01 0.15 -0.04 -0.03 -0.12 8 1 -0.18 0.20 0.08 0.14 -0.10 0.13 -0.04 -0.03 -0.06 9 1 -0.08 0.01 0.13 0.13 -0.11 0.13 -0.08 0.02 -0.09 10 1 -0.03 0.14 0.02 0.10 0.02 0.05 -0.08 -0.06 -0.03 11 1 0.02 0.07 -0.02 0.01 -0.13 0.06 -0.11 -0.07 -0.01 12 1 0.05 0.13 -0.11 -0.04 -0.12 0.00 -0.04 -0.02 -0.08 13 1 -0.01 0.06 -0.05 0.02 -0.08 0.05 -0.01 -0.02 0.10 14 8 0.09 -0.16 -0.17 -0.08 0.04 -0.03 0.06 -0.01 0.13 15 6 0.02 0.02 -0.11 0.01 0.16 -0.10 0.21 0.09 -0.00 16 1 0.06 0.02 -0.29 0.13 0.13 -0.36 0.32 0.07 -0.26 17 6 -0.01 -0.06 0.20 -0.13 -0.01 0.03 0.11 -0.03 0.01 18 1 -0.05 -0.05 0.38 -0.25 0.03 0.31 0.04 -0.01 0.33 19 1 -0.07 0.09 0.25 -0.04 0.10 -0.05 0.29 0.11 -0.15 20 1 0.06 -0.29 0.20 -0.22 -0.29 -0.07 -0.08 -0.27 -0.14 21 1 -0.05 0.25 -0.10 0.08 0.43 -0.01 0.36 0.30 0.11 22 17 0.02 -0.07 0.01 0.01 0.03 -0.06 -0.10 0.01 0.05 7 8 9 A A A Frequencies -- 157.6541 178.6174 201.7571 Red. masses -- 3.2765 1.3033 2.1377 Frc consts -- 0.0480 0.0245 0.0513 IR Inten -- 11.3374 2.2265 4.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.03 -0.05 0.03 0.03 -0.05 -0.00 0.04 -0.06 2 1 0.49 -0.32 -0.04 -0.25 0.10 -0.52 0.25 -0.16 0.22 3 1 0.30 0.04 -0.05 0.60 0.07 -0.09 -0.41 0.16 -0.04 4 6 -0.00 -0.03 0.05 -0.02 0.00 0.04 -0.05 0.01 0.06 5 6 -0.07 -0.09 0.05 -0.00 0.00 0.01 -0.02 0.01 0.02 6 6 -0.06 -0.08 0.02 -0.01 0.01 -0.03 -0.03 0.04 -0.06 7 1 -0.08 -0.09 0.03 -0.02 -0.01 -0.04 -0.03 -0.00 -0.12 8 1 -0.07 -0.07 -0.02 -0.02 0.02 -0.05 -0.03 0.03 -0.05 9 1 -0.03 -0.06 0.02 -0.00 0.04 -0.03 -0.07 0.11 -0.07 10 1 -0.03 -0.10 0.04 0.04 -0.01 -0.00 0.06 -0.01 0.00 11 1 -0.04 -0.07 0.06 -0.10 -0.04 0.05 -0.10 -0.05 0.07 12 1 0.49 0.20 -0.14 -0.19 -0.07 0.41 0.20 0.12 -0.48 13 1 -0.07 0.05 0.06 0.01 0.02 0.08 -0.00 0.02 0.10 14 8 -0.01 -0.04 -0.04 -0.06 -0.05 0.02 -0.12 -0.10 0.09 15 6 -0.04 -0.03 -0.01 -0.03 -0.01 -0.00 -0.03 -0.01 0.02 16 1 -0.07 -0.02 0.03 -0.05 0.00 -0.04 -0.05 0.01 -0.08 17 6 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.02 -0.03 18 1 0.02 -0.01 -0.04 -0.00 -0.00 0.05 0.03 -0.01 0.21 19 1 -0.05 -0.00 0.05 0.02 0.06 -0.05 0.15 0.18 -0.18 20 1 0.04 0.04 0.04 -0.08 -0.02 -0.05 -0.23 -0.09 -0.17 21 1 -0.07 -0.06 -0.03 -0.01 0.00 0.01 0.05 0.03 0.07 22 17 -0.07 0.12 -0.00 0.05 0.00 0.01 0.11 0.00 -0.01 10 11 12 A A A Frequencies -- 253.5710 274.8896 288.7576 Red. masses -- 2.8440 1.2399 1.2183 Frc consts -- 0.1077 0.0552 0.0598 IR Inten -- 1.0875 7.4953 1.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.07 0.03 0.00 0.04 0.04 0.00 0.02 2 1 0.09 -0.06 -0.12 0.05 -0.01 0.07 0.05 -0.00 0.03 3 1 -0.02 0.29 -0.08 0.06 -0.09 0.05 0.08 -0.07 0.02 4 6 -0.04 0.02 0.15 -0.03 0.03 -0.06 -0.01 0.02 -0.05 5 6 0.01 0.06 0.10 -0.05 0.03 -0.04 -0.02 0.03 -0.04 6 6 0.22 0.08 -0.09 0.07 0.00 0.02 0.06 0.01 0.03 7 1 0.32 0.15 -0.16 -0.15 0.04 0.43 0.34 0.14 -0.26 8 1 0.27 -0.19 -0.22 -0.08 0.04 -0.38 0.24 -0.15 0.40 9 1 0.33 0.28 -0.11 0.57 -0.11 0.06 -0.33 0.01 0.01 10 1 0.02 -0.01 0.12 -0.09 0.08 -0.04 -0.04 0.06 -0.03 11 1 -0.09 -0.06 0.16 -0.05 0.07 -0.06 0.01 0.06 -0.06 12 1 0.09 0.09 -0.22 0.06 0.08 0.10 0.05 0.06 0.08 13 1 -0.11 -0.00 0.17 -0.04 0.02 -0.03 -0.05 -0.00 -0.06 14 8 0.00 -0.02 -0.03 -0.00 0.00 0.02 0.01 0.01 -0.03 15 6 -0.01 -0.00 -0.02 -0.02 -0.02 0.03 -0.04 -0.04 0.02 16 1 -0.01 -0.00 -0.00 -0.03 -0.02 0.06 -0.07 -0.03 0.10 17 6 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 18 1 -0.03 0.02 -0.16 0.06 -0.03 0.22 0.09 -0.05 0.32 19 1 -0.12 -0.10 0.10 0.16 0.16 -0.15 0.20 0.25 -0.18 20 1 0.12 0.08 0.09 -0.19 -0.10 -0.14 -0.25 -0.13 -0.16 21 1 -0.02 -0.01 -0.02 -0.02 -0.06 0.02 -0.08 -0.10 -0.01 22 17 -0.09 -0.09 0.00 -0.01 -0.02 -0.00 -0.02 -0.02 0.01 13 14 15 A A A Frequencies -- 316.9419 430.6481 470.1569 Red. masses -- 1.9031 2.8612 2.8951 Frc consts -- 0.1126 0.3126 0.3770 IR Inten -- 15.8192 45.3058 11.6637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 0.00 0.00 -0.00 0.05 -0.23 -0.00 2 1 -0.11 0.08 -0.09 -0.01 0.03 0.01 0.12 -0.30 0.04 3 1 -0.08 0.15 -0.05 -0.01 -0.01 -0.00 0.12 -0.39 0.01 4 6 0.11 -0.03 0.09 0.04 0.00 -0.01 -0.05 -0.13 -0.05 5 6 0.07 -0.04 0.12 0.00 0.00 0.01 0.08 0.15 0.06 6 6 -0.06 -0.00 -0.04 -0.01 0.00 0.00 -0.04 0.25 -0.01 7 1 -0.21 -0.17 -0.03 -0.00 -0.00 -0.01 -0.15 0.04 -0.11 8 1 -0.15 0.09 -0.21 -0.01 0.01 0.00 -0.10 0.36 -0.09 9 1 0.05 0.13 -0.06 -0.02 0.02 -0.00 -0.06 0.42 -0.04 10 1 0.08 -0.13 0.13 -0.01 0.00 0.01 0.05 0.25 0.05 11 1 0.18 -0.09 0.09 0.05 -0.00 -0.01 -0.01 -0.23 -0.04 12 1 -0.12 -0.15 -0.12 -0.01 -0.02 0.00 0.12 -0.04 0.12 13 1 0.04 -0.01 -0.02 0.02 -0.06 0.00 -0.08 -0.17 0.00 14 8 0.07 0.08 -0.07 0.19 -0.18 -0.00 0.00 0.01 0.00 15 6 -0.05 -0.05 0.02 -0.00 0.12 0.15 -0.01 0.00 -0.01 16 1 -0.08 -0.06 0.22 -0.06 0.16 0.11 0.01 -0.00 0.02 17 6 -0.00 -0.00 0.01 -0.16 0.08 -0.09 -0.00 -0.00 -0.00 18 1 0.11 -0.07 0.36 -0.43 0.20 -0.26 0.00 -0.00 0.00 19 1 0.22 0.28 -0.19 0.09 -0.32 -0.30 0.00 0.00 -0.00 20 1 -0.27 -0.15 -0.18 -0.43 0.19 -0.23 -0.00 -0.00 -0.00 21 1 -0.15 -0.19 -0.05 -0.07 0.15 0.12 0.00 -0.01 0.00 22 17 -0.02 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 489.1620 803.2365 821.2378 Red. masses -- 2.4794 1.0930 2.3928 Frc consts -- 0.3495 0.4155 0.9508 IR Inten -- 11.9949 1.2529 1352.4956 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 0.07 -0.02 -0.01 2 1 -0.05 0.13 0.03 0.00 -0.02 -0.01 -0.08 0.35 0.11 3 1 0.03 -0.16 0.01 0.01 0.02 -0.00 -0.15 -0.02 0.01 4 6 0.12 0.03 -0.14 -0.01 -0.00 0.00 0.26 0.02 0.00 5 6 -0.18 -0.04 0.22 0.00 0.00 -0.00 -0.03 0.03 -0.09 6 6 0.01 0.03 -0.01 0.00 -0.00 -0.00 -0.03 0.06 -0.00 7 1 0.11 0.05 -0.14 -0.00 -0.01 0.00 0.04 0.22 0.09 8 1 0.05 -0.21 -0.11 -0.00 0.01 0.00 0.02 -0.07 0.02 9 1 0.07 0.31 -0.04 -0.00 -0.01 0.00 0.06 -0.07 0.02 10 1 -0.31 -0.02 0.24 0.01 -0.00 -0.00 0.12 0.09 -0.13 11 1 0.54 0.02 -0.17 0.04 0.02 -0.00 -0.28 -0.15 0.08 12 1 -0.06 -0.06 0.11 0.01 0.01 -0.01 -0.10 -0.36 -0.09 13 1 0.12 0.09 -0.29 -0.03 -0.02 -0.03 -0.17 -0.26 0.33 14 8 -0.06 -0.03 0.05 0.02 0.02 -0.01 -0.01 -0.04 0.10 15 6 0.02 0.00 0.01 -0.04 -0.04 0.03 -0.05 -0.04 -0.09 16 1 0.02 0.01 -0.12 0.31 -0.17 -0.31 0.07 -0.07 -0.04 17 6 0.01 -0.00 0.00 -0.03 -0.03 0.02 -0.07 0.03 -0.03 18 1 0.01 0.00 -0.03 0.41 -0.22 -0.20 0.08 -0.04 0.04 19 1 -0.02 -0.02 0.03 0.10 0.12 -0.09 -0.20 0.25 0.09 20 1 0.05 0.01 0.03 -0.19 0.46 0.01 0.06 0.02 0.04 21 1 0.08 0.08 0.04 -0.08 0.45 0.10 0.10 -0.03 0.03 22 17 0.01 0.00 -0.04 -0.00 -0.00 0.00 -0.04 -0.00 0.01 19 20 21 A A A Frequencies -- 875.8467 879.0704 913.2111 Red. masses -- 1.2803 1.8857 1.6227 Frc consts -- 0.5786 0.8585 0.7973 IR Inten -- 38.8186 24.0945 1234.2343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.04 0.03 -0.04 -0.01 0.00 -0.09 -0.01 2 1 -0.03 -0.26 -0.24 -0.04 0.15 0.06 -0.04 -0.04 -0.02 3 1 0.05 0.35 -0.02 -0.10 -0.09 0.00 -0.07 -0.09 -0.01 4 6 0.02 0.01 0.06 0.07 0.02 0.02 -0.03 0.05 0.04 5 6 -0.04 -0.01 -0.06 -0.05 -0.01 -0.02 -0.07 -0.06 0.01 6 6 0.01 0.08 -0.02 -0.01 0.03 0.00 0.02 0.06 -0.01 7 1 0.00 0.24 0.19 0.06 0.15 0.03 0.05 0.18 0.10 8 1 0.03 0.16 0.13 0.02 -0.06 0.01 0.03 0.10 0.09 9 1 -0.02 -0.24 0.02 0.03 0.01 0.01 -0.02 -0.06 0.01 10 1 -0.12 -0.21 -0.01 0.01 0.03 -0.04 -0.23 -0.17 0.06 11 1 0.44 0.34 -0.02 -0.36 -0.13 0.08 -0.38 -0.02 0.08 12 1 0.01 -0.19 -0.20 -0.07 -0.23 -0.04 -0.06 -0.24 -0.06 13 1 -0.08 -0.15 -0.18 0.16 0.15 0.15 0.46 0.49 0.09 14 8 -0.01 -0.00 0.01 -0.07 0.01 -0.07 0.02 0.02 -0.05 15 6 -0.01 0.02 0.00 -0.06 0.10 0.07 0.11 -0.06 0.03 16 1 -0.04 0.03 -0.01 -0.17 0.14 -0.00 0.09 -0.08 0.02 17 6 0.02 -0.01 0.00 0.15 -0.10 0.05 -0.07 0.05 -0.01 18 1 -0.03 0.01 -0.00 -0.02 -0.02 -0.13 0.01 0.02 0.04 19 1 0.05 -0.07 -0.01 0.42 -0.47 -0.17 -0.15 0.20 0.05 20 1 0.00 -0.04 -0.01 -0.09 -0.01 -0.08 -0.01 0.08 0.04 21 1 0.01 0.01 0.02 -0.21 0.14 -0.02 0.01 -0.06 -0.05 22 17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 968.7957 1013.5609 1058.8821 Red. masses -- 1.3254 1.2452 1.7052 Frc consts -- 0.7329 0.7537 1.1265 IR Inten -- 248.0124 143.8200 37.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.05 -0.00 -0.05 0.07 0.06 0.01 2 1 0.03 0.21 0.17 0.09 -0.13 0.08 -0.08 0.38 0.07 3 1 -0.02 -0.22 0.00 0.08 -0.32 -0.03 -0.14 0.08 0.03 4 6 -0.00 -0.05 -0.01 0.01 0.02 0.05 -0.08 -0.09 -0.00 5 6 -0.01 -0.06 0.02 0.02 0.03 0.01 -0.05 -0.10 -0.05 6 6 0.07 0.07 -0.05 -0.09 0.01 -0.04 0.01 0.08 0.04 7 1 -0.13 -0.00 0.18 0.16 0.46 0.15 0.04 0.10 0.00 8 1 0.02 0.49 0.23 0.06 -0.36 0.03 -0.01 0.04 -0.05 9 1 -0.17 -0.31 -0.00 0.16 -0.26 0.01 0.03 0.20 0.02 10 1 -0.19 -0.40 0.12 0.31 -0.18 -0.02 0.59 0.06 -0.23 11 1 0.04 -0.29 0.01 0.23 -0.23 0.06 0.28 -0.09 -0.04 12 1 -0.00 0.19 0.16 0.05 0.28 0.16 -0.09 -0.21 -0.00 13 1 -0.14 -0.03 0.07 0.08 -0.01 -0.04 -0.15 0.09 -0.17 14 8 0.01 -0.00 0.02 -0.01 0.00 -0.02 -0.03 0.01 -0.04 15 6 -0.03 0.01 -0.02 0.03 -0.01 0.01 0.08 -0.06 0.02 16 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.06 -0.06 -0.03 17 6 0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.05 0.04 18 1 0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.15 0.11 -0.02 19 1 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.07 -0.09 -0.03 20 1 0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.13 0.07 -0.02 21 1 -0.02 0.02 0.00 0.01 -0.01 -0.00 0.09 -0.04 0.01 22 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 25 26 27 A A A Frequencies -- 1066.8895 1087.0212 1125.2494 Red. masses -- 1.8448 2.0230 1.5640 Frc consts -- 1.2372 1.4084 1.1668 IR Inten -- 6.7424 123.3460 134.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.08 -0.02 0.05 0.03 -0.09 -0.04 -0.02 2 1 -0.07 0.32 0.12 0.00 -0.06 -0.04 0.09 -0.37 -0.05 3 1 -0.19 -0.35 -0.04 0.03 0.13 0.02 0.15 -0.13 -0.03 4 6 -0.10 0.12 0.07 -0.02 -0.07 -0.02 0.09 0.09 0.01 5 6 -0.01 0.06 0.03 -0.02 -0.12 -0.03 -0.10 -0.06 -0.00 6 6 0.03 -0.06 -0.03 -0.02 0.08 0.05 0.09 0.00 0.01 7 1 -0.04 -0.15 -0.01 0.10 0.20 -0.00 -0.12 -0.26 -0.01 8 1 -0.00 0.06 0.01 -0.01 -0.07 -0.05 -0.03 0.33 0.01 9 1 -0.06 -0.15 -0.02 0.09 0.25 0.03 -0.17 0.04 -0.01 10 1 0.26 0.02 -0.02 0.22 -0.07 -0.10 0.61 0.16 -0.21 11 1 0.33 0.16 0.02 -0.05 -0.07 -0.02 -0.04 0.02 0.04 12 1 -0.14 -0.36 0.04 0.02 0.09 -0.01 0.08 0.25 0.03 13 1 -0.26 0.29 -0.07 0.20 0.13 -0.07 0.07 0.08 -0.01 14 8 0.04 -0.02 0.03 0.06 -0.02 0.01 -0.00 0.00 0.01 15 6 -0.06 0.06 0.00 -0.08 0.13 0.06 -0.01 -0.01 -0.01 16 1 -0.02 0.05 0.03 -0.06 0.11 0.09 -0.02 -0.00 -0.04 17 6 0.01 -0.04 -0.05 -0.00 -0.10 -0.13 0.00 0.01 0.01 18 1 0.12 -0.09 0.04 0.34 -0.26 0.13 -0.03 0.02 -0.01 19 1 -0.09 0.11 0.04 -0.27 0.32 0.11 0.02 -0.03 -0.01 20 1 0.15 -0.09 0.03 0.39 -0.19 0.09 -0.02 0.00 -0.01 21 1 -0.02 0.05 0.03 -0.09 0.10 0.05 -0.01 0.00 -0.01 22 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 28 29 30 A A A Frequencies -- 1168.3857 1190.5800 1211.9810 Red. masses -- 2.0184 1.6386 2.1348 Frc consts -- 1.6234 1.3684 1.8476 IR Inten -- 36.0844 3.2318 147.0894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.00 0.00 0.00 -0.02 0.00 -0.08 2 1 0.05 0.00 0.09 0.00 -0.01 -0.00 0.07 0.04 0.13 3 1 0.00 -0.29 -0.05 0.00 0.00 0.00 0.02 -0.29 -0.04 4 6 -0.02 0.07 0.05 -0.00 -0.00 -0.00 0.07 0.03 0.09 5 6 0.05 -0.12 -0.08 -0.01 -0.00 -0.01 -0.00 -0.01 -0.10 6 6 -0.02 0.05 0.11 0.00 -0.00 0.00 0.02 0.01 0.07 7 1 0.12 0.05 -0.12 -0.00 -0.01 -0.01 -0.05 -0.20 -0.10 8 1 -0.05 -0.10 -0.13 -0.00 0.00 -0.01 -0.03 0.03 -0.09 9 1 0.14 0.51 0.06 -0.00 0.02 0.00 -0.02 0.27 0.03 10 1 -0.21 -0.41 0.03 0.03 0.01 -0.02 -0.32 -0.09 -0.02 11 1 -0.00 0.32 0.01 0.12 0.02 -0.01 0.16 0.17 0.06 12 1 -0.01 0.11 0.10 0.00 0.01 0.00 -0.01 0.12 0.12 13 1 -0.06 0.05 0.02 -0.01 0.02 0.07 -0.24 -0.32 0.06 14 8 0.06 0.01 0.09 -0.04 -0.04 0.03 -0.10 -0.02 -0.12 15 6 -0.07 -0.04 -0.12 0.11 0.12 -0.10 0.08 0.03 0.15 16 1 -0.10 0.00 -0.13 0.07 0.07 0.55 0.22 -0.06 0.20 17 6 0.02 0.02 0.04 -0.07 -0.07 0.06 -0.02 -0.01 -0.03 18 1 -0.11 0.08 -0.08 0.27 -0.20 -0.16 0.09 -0.06 0.08 19 1 0.11 -0.13 -0.04 0.12 0.12 -0.11 -0.09 0.09 0.04 20 1 -0.14 0.03 -0.05 -0.18 0.34 0.06 0.12 -0.03 0.05 21 1 -0.12 0.01 -0.12 -0.24 -0.31 -0.35 0.30 -0.04 0.24 22 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1279.4872 1314.4320 1329.7970 Red. masses -- 1.4189 1.0966 1.2798 Frc consts -- 1.3686 1.1163 1.3334 IR Inten -- 260.3371 18.3038 23.7097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.07 2 1 0.05 -0.05 0.03 -0.01 -0.01 -0.01 0.05 0.11 0.14 3 1 -0.01 -0.09 0.01 0.01 0.03 0.00 -0.02 -0.14 -0.04 4 6 0.01 -0.05 0.11 0.00 0.00 -0.01 0.01 -0.07 0.04 5 6 -0.07 0.03 -0.10 0.00 0.00 -0.00 0.01 -0.08 0.05 6 6 0.01 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.06 7 1 0.03 -0.04 -0.05 0.00 -0.01 -0.01 -0.01 0.18 0.14 8 1 -0.04 0.07 -0.05 -0.00 -0.01 -0.01 0.04 0.05 0.13 9 1 -0.03 0.07 -0.01 0.01 0.01 0.00 -0.00 -0.12 -0.04 10 1 -0.37 0.48 -0.11 0.01 -0.05 0.01 -0.06 0.57 -0.04 11 1 0.43 -0.42 0.12 0.03 -0.02 -0.01 -0.14 0.63 -0.02 12 1 -0.04 -0.01 0.06 0.01 0.01 -0.01 -0.02 0.11 0.14 13 1 0.27 0.15 0.01 -0.06 0.05 0.05 0.09 -0.14 -0.05 14 8 0.03 0.01 0.03 -0.02 -0.02 0.01 0.00 0.00 0.01 15 6 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.00 16 1 -0.10 0.03 -0.10 0.56 -0.31 0.28 0.01 -0.01 0.01 17 6 0.01 0.00 -0.01 0.04 0.05 -0.04 0.00 0.00 -0.01 18 1 -0.03 0.02 0.00 -0.17 0.14 0.08 -0.01 0.01 0.01 19 1 -0.01 -0.00 0.01 -0.04 -0.05 0.04 -0.01 0.00 0.01 20 1 -0.00 -0.01 -0.01 0.11 -0.19 -0.04 0.01 -0.01 -0.00 21 1 -0.17 0.06 -0.10 -0.51 0.26 -0.22 -0.11 0.04 -0.06 22 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1384.5521 1405.0587 1420.5583 Red. masses -- 1.1645 1.2599 1.2552 Frc consts -- 1.3153 1.4655 1.4923 IR Inten -- 162.2262 14.1617 7.8223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.01 0.01 0.00 0.02 0.03 0.01 2 1 -0.04 0.00 0.02 0.01 -0.02 -0.02 0.03 -0.06 -0.06 3 1 0.07 0.16 -0.01 -0.02 -0.04 0.01 -0.04 -0.12 0.02 4 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 5 6 0.04 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.04 0.01 6 6 -0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.02 -0.13 -0.02 7 1 0.16 0.23 0.02 -0.01 -0.01 0.00 0.28 0.34 0.10 8 1 -0.06 0.21 0.10 0.00 -0.00 -0.00 -0.15 0.54 0.21 9 1 0.13 0.10 -0.03 -0.01 0.00 -0.00 0.18 0.43 -0.08 10 1 -0.12 0.23 -0.01 0.01 -0.01 -0.00 0.08 -0.12 0.02 11 1 0.07 -0.06 -0.01 -0.00 -0.00 0.00 -0.05 -0.01 -0.00 12 1 0.08 0.15 -0.00 -0.02 -0.04 -0.00 -0.06 -0.13 -0.04 13 1 -0.35 0.55 0.11 0.08 -0.07 -0.01 0.10 -0.30 -0.05 14 8 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 15 6 -0.05 0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.00 0.01 16 1 0.24 -0.12 0.08 -0.00 -0.02 -0.00 -0.04 0.02 0.02 17 6 -0.00 0.01 0.02 -0.10 0.10 0.02 0.00 -0.00 -0.01 18 1 0.03 -0.00 -0.06 0.51 -0.19 -0.02 -0.01 0.00 0.02 19 1 0.07 -0.07 -0.03 0.28 -0.46 -0.28 -0.02 0.02 0.01 20 1 -0.02 -0.05 -0.00 0.31 -0.43 0.15 0.00 0.02 0.00 21 1 0.33 -0.15 0.15 -0.01 0.00 -0.02 -0.06 0.05 -0.02 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1429.4344 1471.0032 1491.2120 Red. masses -- 1.2596 1.2229 1.3557 Frc consts -- 1.5164 1.5591 1.7762 IR Inten -- 24.3799 136.8598 22.4888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.03 0.03 -0.03 -0.02 0.01 -0.02 0.03 2 1 -0.18 0.44 0.22 -0.05 0.12 0.01 -0.11 0.00 -0.20 3 1 0.01 0.50 -0.08 -0.16 0.14 -0.02 -0.08 -0.09 0.04 4 6 0.00 0.02 0.01 -0.04 0.03 0.01 -0.03 0.12 -0.01 5 6 -0.01 0.01 -0.01 -0.02 -0.01 0.00 0.05 -0.10 0.00 6 6 0.00 -0.02 0.00 0.01 -0.00 0.00 -0.01 0.03 -0.05 7 1 0.03 0.03 0.02 -0.02 0.02 0.06 -0.32 -0.11 0.27 8 1 -0.03 0.08 0.01 -0.01 -0.02 -0.06 0.24 -0.20 0.49 9 1 0.01 0.09 -0.01 -0.11 0.02 -0.01 0.19 0.25 -0.06 10 1 0.01 -0.05 -0.01 0.02 0.01 -0.01 -0.10 0.25 -0.02 11 1 0.02 -0.07 0.02 0.01 -0.09 0.02 0.04 -0.33 0.03 12 1 0.24 0.43 0.18 0.03 0.09 0.16 0.07 0.01 -0.12 13 1 0.02 -0.08 -0.02 0.46 -0.34 -0.10 -0.10 -0.19 -0.09 14 8 -0.01 0.01 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.05 -0.03 0.02 -0.09 0.07 -0.02 0.01 -0.01 -0.00 16 1 -0.21 0.11 -0.04 0.45 -0.22 -0.10 -0.04 0.02 0.08 17 6 -0.01 -0.00 -0.02 0.02 0.01 0.02 0.00 -0.00 -0.00 18 1 0.04 -0.02 0.04 -0.02 0.02 -0.06 0.01 -0.00 -0.00 19 1 -0.01 -0.00 -0.01 0.01 -0.03 0.03 -0.02 0.00 0.01 20 1 0.05 0.00 0.03 -0.09 -0.02 -0.05 -0.01 -0.01 -0.01 21 1 -0.19 0.14 -0.08 0.23 -0.44 0.03 -0.01 0.09 0.01 22 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 1503.4025 1508.2466 1509.5433 Red. masses -- 1.0464 1.1041 1.0754 Frc consts -- 1.3935 1.4799 1.4438 IR Inten -- 2.6449 8.1347 1.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 2 1 0.02 -0.01 0.04 0.04 0.07 0.17 0.02 -0.03 -0.00 3 1 0.02 0.02 -0.01 0.27 -0.02 -0.02 -0.06 0.04 -0.00 4 6 0.00 -0.00 0.00 0.01 -0.05 0.00 0.00 -0.03 -0.01 5 6 -0.00 0.00 -0.00 -0.01 0.05 -0.02 -0.00 0.03 -0.01 6 6 -0.00 -0.00 -0.00 0.02 -0.03 -0.02 0.03 -0.03 -0.02 7 1 -0.02 -0.01 0.02 -0.21 0.01 0.38 -0.14 0.11 0.42 8 1 0.02 -0.01 0.03 0.10 -0.17 0.10 0.04 -0.17 -0.10 9 1 0.02 0.02 -0.00 -0.20 0.31 -0.07 -0.39 0.27 -0.07 10 1 -0.00 -0.01 -0.00 0.03 -0.12 0.00 0.02 -0.08 0.00 11 1 -0.02 -0.01 0.01 0.02 0.10 -0.01 0.05 0.08 -0.02 12 1 -0.02 -0.02 0.01 0.01 -0.05 -0.16 -0.02 0.01 0.08 13 1 -0.01 -0.01 -0.05 -0.05 0.15 0.07 0.06 0.09 0.15 14 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 15 6 -0.01 -0.01 0.01 -0.00 0.02 0.02 -0.00 -0.02 -0.01 16 1 0.04 -0.03 -0.08 0.09 -0.01 -0.28 -0.09 0.01 0.21 17 6 -0.03 -0.04 0.02 -0.01 -0.00 -0.03 0.01 0.01 0.03 18 1 -0.35 0.13 -0.24 -0.02 -0.01 0.35 0.05 0.00 -0.40 19 1 0.42 0.44 -0.38 0.02 -0.18 -0.04 -0.04 0.18 0.06 20 1 0.43 -0.01 0.28 0.10 0.27 0.09 -0.14 -0.31 -0.12 21 1 -0.03 -0.04 -0.00 -0.10 -0.26 -0.10 0.10 0.21 0.10 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1513.6132 1517.2637 1527.1827 Red. masses -- 1.0533 1.0512 1.1907 Frc consts -- 1.4217 1.4258 1.6362 IR Inten -- 10.5270 62.9883 21.6179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.04 0.00 -0.02 0.01 0.00 0.01 2 1 0.27 -0.31 0.13 0.17 0.09 0.46 -0.22 0.13 -0.29 3 1 -0.31 0.33 -0.04 0.52 0.12 -0.06 -0.19 -0.20 0.04 4 6 0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.02 -0.08 0.01 5 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.05 0.07 -0.02 6 6 -0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 -0.01 7 1 -0.11 -0.13 -0.00 -0.05 -0.14 -0.12 -0.11 -0.23 -0.14 8 1 0.09 -0.05 0.25 0.06 0.01 0.23 0.11 -0.00 0.35 9 1 0.20 0.09 -0.01 0.26 -0.00 0.01 0.36 0.05 0.01 10 1 0.03 -0.08 -0.00 0.03 -0.04 -0.01 0.10 -0.17 -0.02 11 1 -0.03 0.01 -0.01 -0.04 -0.02 0.01 0.08 0.26 -0.02 12 1 -0.28 -0.12 0.57 -0.08 -0.20 -0.18 0.18 0.25 -0.08 13 1 -0.06 0.11 -0.01 0.08 -0.04 -0.15 0.13 0.15 0.25 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.02 16 1 -0.01 0.01 -0.03 0.04 -0.02 0.02 0.03 -0.00 -0.15 17 6 -0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.01 18 1 0.01 -0.01 0.07 0.07 -0.01 -0.27 0.03 -0.00 -0.17 19 1 -0.01 -0.05 0.01 -0.06 0.09 0.07 -0.02 0.07 0.03 20 1 0.00 0.05 0.01 -0.14 -0.23 -0.11 -0.06 -0.14 -0.05 21 1 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.04 -0.12 -0.04 22 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1549.0419 1576.1056 2767.5110 Red. masses -- 1.1106 1.1899 1.0949 Frc consts -- 1.5701 1.7415 4.9411 IR Inten -- 65.2430 114.4944 262.5539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 2 1 0.01 0.06 0.11 0.09 -0.07 0.09 -0.00 -0.00 0.00 3 1 0.11 0.04 -0.02 0.06 0.09 -0.01 0.00 0.00 -0.00 4 6 -0.03 -0.01 -0.01 -0.04 0.06 -0.06 -0.00 -0.00 0.00 5 6 -0.02 0.01 -0.00 0.03 -0.06 0.02 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 7 1 -0.04 -0.07 -0.05 0.05 0.06 -0.03 0.00 -0.00 0.00 8 1 0.03 -0.01 0.10 -0.03 0.06 -0.04 -0.00 -0.00 0.00 9 1 0.10 -0.00 0.01 -0.00 -0.05 0.01 -0.00 0.00 -0.00 10 1 0.06 -0.03 -0.01 0.02 0.10 0.00 0.00 -0.00 0.00 11 1 0.16 0.08 -0.04 0.31 0.01 -0.08 -0.00 -0.00 -0.01 12 1 0.00 -0.02 -0.04 -0.08 -0.11 0.02 -0.00 0.00 -0.00 13 1 0.34 -0.05 0.35 0.02 -0.14 0.78 0.02 0.01 -0.01 14 8 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 15 6 -0.04 -0.03 -0.06 0.02 -0.00 0.05 0.05 0.04 -0.06 16 1 -0.05 -0.06 0.45 -0.03 0.05 -0.29 -0.17 -0.38 -0.05 17 6 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 -0.11 0.03 0.26 0.02 -0.01 -0.09 0.01 0.03 0.00 19 1 0.10 -0.12 -0.09 -0.03 0.07 0.02 -0.01 -0.00 -0.01 20 1 0.11 0.25 0.10 -0.01 -0.09 -0.02 0.01 0.00 -0.02 21 1 0.31 0.33 0.21 -0.17 -0.16 -0.09 -0.42 -0.15 0.79 22 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 50 51 A A A Frequencies -- 2790.3198 3009.9922 3026.8853 Red. masses -- 1.0569 1.0359 1.0356 Frc consts -- 4.8481 5.5298 5.5903 IR Inten -- 370.2262 76.2269 62.0881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 2 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.52 0.28 -0.27 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.58 4 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 11 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.40 0.23 -0.15 13 1 0.05 0.02 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 14 8 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.01 -0.06 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.41 0.80 0.06 0.01 0.02 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.00 -0.00 -0.00 18 1 -0.00 -0.01 0.00 -0.23 -0.47 -0.02 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.03 0.45 0.02 0.53 0.00 0.00 0.00 20 1 -0.01 -0.00 0.01 0.23 0.08 -0.42 -0.00 -0.00 0.00 21 1 -0.20 -0.10 0.37 -0.01 -0.00 0.02 0.00 0.00 -0.00 22 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 53 54 A A A Frequencies -- 3032.2436 3049.9115 3072.1348 Red. masses -- 1.0443 1.0824 1.0998 Frc consts -- 5.6571 5.9321 6.1155 IR Inten -- 14.2959 25.7696 115.2437 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 2 1 -0.00 -0.00 0.00 0.06 0.03 -0.02 -0.01 -0.00 0.00 3 1 0.00 0.00 0.01 -0.01 -0.02 -0.19 -0.00 -0.00 -0.01 4 6 -0.00 0.00 0.00 -0.01 -0.01 -0.08 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.25 0.19 -0.15 -0.01 0.01 -0.00 -0.00 0.00 -0.00 8 1 0.77 0.25 -0.26 0.06 0.02 -0.02 0.00 0.00 -0.00 9 1 -0.03 0.04 0.39 0.00 0.00 -0.01 -0.00 0.00 0.00 10 1 0.00 -0.00 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.00 11 1 -0.00 -0.01 -0.05 0.09 0.11 0.96 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 13 1 0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 14 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -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 0.01 0.02 0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.07 18 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.25 0.56 0.01 19 1 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.45 0.01 0.52 20 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.19 -0.07 0.30 21 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 22 17 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 3083.5291 3083.7990 3095.2245 Red. masses -- 1.1017 1.1019 1.1009 Frc consts -- 6.1716 6.1738 6.2143 IR Inten -- 10.6479 149.5066 67.3232 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.06 0.03 0.01 -0.04 -0.07 0.02 -0.05 2 1 -0.50 -0.28 0.25 -0.30 -0.17 0.15 0.12 0.08 -0.08 3 1 0.05 0.05 0.51 0.03 0.03 0.32 0.02 0.05 0.49 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 10 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 11 1 0.01 0.02 0.13 0.01 0.01 0.09 0.01 0.02 0.13 12 1 -0.17 0.11 -0.08 -0.09 0.06 -0.04 0.69 -0.41 0.24 13 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 17 6 -0.02 -0.03 0.03 0.04 0.05 -0.05 -0.00 -0.00 -0.00 18 1 0.12 0.27 0.02 -0.21 -0.46 -0.03 0.01 0.01 0.00 19 1 -0.04 -0.01 -0.04 0.07 0.01 0.06 0.00 -0.00 0.01 20 1 0.20 0.06 -0.36 -0.34 -0.10 0.59 0.00 0.00 -0.00 21 1 0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3110.4553 3146.5153 3165.6135 Red. masses -- 1.0919 1.0994 1.0919 Frc consts -- 6.2244 6.4130 6.4472 IR Inten -- 16.1613 13.5066 50.3206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.02 -0.01 -0.07 6 6 0.06 -0.01 -0.07 -0.06 0.03 -0.06 -0.02 0.01 -0.03 7 1 -0.22 0.18 -0.16 0.57 -0.45 0.35 0.25 -0.20 0.15 8 1 -0.43 -0.15 0.14 0.13 0.05 -0.06 0.02 0.01 -0.01 9 1 -0.03 0.10 0.80 -0.03 0.05 0.37 -0.02 0.03 0.23 10 1 -0.02 -0.01 -0.07 -0.09 -0.07 -0.41 0.20 0.15 0.86 11 1 0.00 0.00 0.03 -0.00 -0.00 -0.02 0.00 0.00 0.05 12 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 -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 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 22 17 -0.00 -0.00 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 604.418653 3135.935460 3562.272986 X 0.999873 -0.010955 0.011599 Y 0.010752 0.999792 0.017355 Z -0.011787 -0.017229 0.999782 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14330 0.02762 0.02431 Rotational constants (GHZ): 2.98591 0.57550 0.50663 1 imaginary frequencies ignored. Zero-point vibrational energy 489204.7 (Joules/Mol) 116.92274 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.97 85.05 98.27 117.52 189.72 (Kelvin) 226.83 256.99 290.28 364.83 395.50 415.46 456.01 619.61 676.45 703.79 1155.68 1181.58 1260.15 1264.79 1313.91 1393.88 1458.29 1523.50 1535.02 1563.98 1618.98 1681.05 1712.98 1743.77 1840.90 1891.17 1913.28 1992.06 2021.57 2043.87 2056.64 2116.45 2145.52 2163.06 2170.03 2171.90 2177.75 2183.00 2197.28 2228.73 2267.66 3981.83 4014.65 4330.71 4355.01 4362.72 4388.14 4420.12 4436.51 4436.90 4453.34 4475.25 4527.13 4554.61 Zero-point correction= 0.186328 (Hartree/Particle) Thermal correction to Energy= 0.198054 Thermal correction to Enthalpy= 0.198998 Thermal correction to Gibbs Free Energy= 0.147270 Sum of electronic and zero-point Energies= -772.378269 Sum of electronic and thermal Energies= -772.366544 Sum of electronic and thermal Enthalpies= -772.365600 Sum of electronic and thermal Free Energies= -772.417328 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 124.281 39.126 108.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.291 Vibrational 122.503 33.164 37.922 Vibration 1 0.594 1.982 5.386 Vibration 2 0.596 1.974 4.487 Vibration 3 0.598 1.969 4.202 Vibration 4 0.600 1.962 3.850 Vibration 5 0.612 1.921 2.919 Vibration 6 0.621 1.894 2.578 Vibration 7 0.629 1.869 2.343 Vibration 8 0.639 1.837 2.117 Vibration 9 0.665 1.757 1.706 Vibration 10 0.677 1.720 1.565 Vibration 11 0.685 1.695 1.481 Vibration 12 0.704 1.641 1.326 Vibration 13 0.792 1.403 0.857 Vibration 14 0.827 1.316 0.737 Vibration 15 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.182277D-67 -67.739267 -155.975426 Total V=0 0.924055D+18 17.965698 41.367547 Vib (Bot) 0.310662D-81 -81.507712 -187.678443 Vib (Bot) 1 0.551633D+01 0.741650 1.707713 Vib (Bot) 2 0.349386D+01 0.543305 1.251007 Vib (Bot) 3 0.302018D+01 0.480033 1.105318 Vib (Bot) 4 0.252059D+01 0.401503 0.924494 Vib (Bot) 5 0.154536D+01 0.189029 0.435256 Vib (Bot) 6 0.128325D+01 0.108313 0.249399 Vib (Bot) 7 0.112501D+01 0.051155 0.117790 Vib (Bot) 8 0.987626D+00 -0.005407 -0.012451 Vib (Bot) 9 0.768382D+00 -0.114423 -0.263469 Vib (Bot) 10 0.701286D+00 -0.154105 -0.354840 Vib (Bot) 11 0.662709D+00 -0.178677 -0.411419 Vib (Bot) 12 0.594193D+00 -0.226073 -0.520552 Vib (Bot) 13 0.404391D+00 -0.393198 -0.905372 Vib (Bot) 14 0.358714D+00 -0.445252 -1.025231 Vib (Bot) 15 0.339206D+00 -0.469536 -1.081146 Vib (V=0) 0.157490D+05 4.197253 9.664531 Vib (V=0) 1 0.603895D+01 0.780961 1.798230 Vib (V=0) 2 0.402946D+01 0.605246 1.393631 Vib (V=0) 3 0.356129D+01 0.551608 1.270124 Vib (V=0) 4 0.306970D+01 0.487097 1.121581 Vib (V=0) 5 0.212423D+01 0.327202 0.753411 Vib (V=0) 6 0.187722D+01 0.273516 0.629793 Vib (V=0) 7 0.173111D+01 0.238326 0.548765 Vib (V=0) 8 0.160698D+01 0.206011 0.474357 Vib (V=0) 9 0.141674D+01 0.151290 0.348358 Vib (V=0) 10 0.136128D+01 0.133947 0.308425 Vib (V=0) 11 0.133017D+01 0.123907 0.285307 Vib (V=0) 12 0.127657D+01 0.106046 0.244179 Vib (V=0) 13 0.114306D+01 0.058071 0.133713 Vib (V=0) 14 0.111537D+01 0.047417 0.109183 Vib (V=0) 15 0.110420D+01 0.043049 0.099124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.930169D+06 5.968562 13.743121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001481 -0.000000857 0.000000657 2 1 -0.000002711 -0.000000772 0.000000175 3 1 -0.000001664 -0.000001361 0.000001454 4 6 -0.000001007 0.000000213 0.000000267 5 6 -0.000000325 -0.000000714 0.000000502 6 6 0.000000553 0.000000176 0.000000308 7 1 0.000000953 -0.000000217 0.000000582 8 1 0.000000667 0.000000933 -0.000000042 9 1 0.000000366 0.000000457 -0.000000712 10 1 -0.000000164 -0.000001126 0.000001586 11 1 -0.000000993 0.000000237 -0.000000794 12 1 -0.000001933 -0.000000773 0.000000101 13 1 -0.000000270 0.000000092 -0.000000104 14 8 0.000001868 -0.000000994 0.000001150 15 6 0.000001386 -0.000000876 -0.000000905 16 1 0.000002003 0.000001347 -0.000000960 17 6 0.000001469 0.000001133 -0.000000533 18 1 0.000000069 0.000000662 -0.000000568 19 1 0.000000987 0.000001244 -0.000001443 20 1 0.000001725 0.000000844 -0.000000389 21 1 0.000000492 0.000001360 -0.000001432 22 17 -0.000001989 -0.000001010 0.000001100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002711 RMS 0.000001053 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001597 RMS 0.000000454 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03145 0.00163 0.00169 0.00326 0.00347 Eigenvalues --- 0.00625 0.00862 0.01639 0.02172 0.02486 Eigenvalues --- 0.03772 0.04021 0.04299 0.04533 0.04589 Eigenvalues --- 0.04627 0.04684 0.05051 0.05215 0.05368 Eigenvalues --- 0.05390 0.06279 0.06497 0.08368 0.08751 Eigenvalues --- 0.09700 0.10631 0.11575 0.12178 0.12274 Eigenvalues --- 0.12306 0.12710 0.12999 0.13342 0.14188 Eigenvalues --- 0.15298 0.15678 0.16363 0.16687 0.18468 Eigenvalues --- 0.19562 0.23643 0.25889 0.27002 0.27673 Eigenvalues --- 0.30105 0.30943 0.32975 0.33004 0.33051 Eigenvalues --- 0.33149 0.33283 0.33357 0.33918 0.34278 Eigenvalues --- 0.34379 0.35036 0.35346 0.38464 0.41948 Eigenvectors required to have negative eigenvalues: R14 R10 R7 R5 D13 1 -0.67738 0.52554 0.33288 -0.12444 0.12239 A38 D11 A17 D27 D16 1 0.11652 -0.08887 -0.08474 0.07999 0.07603 Angle between quadratic step and forces= 72.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07538 -0.00000 0.00000 -0.00000 -0.00000 2.07537 R2 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 R3 2.87893 0.00000 0.00000 0.00000 0.00000 2.87893 R4 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R5 2.72789 0.00000 0.00000 0.00001 0.00001 2.72790 R6 2.07583 -0.00000 0.00000 -0.00000 -0.00000 2.07583 R7 2.35065 -0.00000 0.00000 -0.00002 -0.00002 2.35062 R8 2.84384 0.00000 0.00000 0.00001 0.00001 2.84385 R9 2.05881 0.00000 0.00000 0.00000 0.00000 2.05881 R10 4.16716 0.00000 0.00000 -0.00005 -0.00005 4.16711 R11 2.06428 0.00000 0.00000 0.00000 0.00000 2.06428 R12 2.07776 0.00000 0.00000 -0.00000 -0.00000 2.07776 R13 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 R14 2.75318 -0.00000 0.00000 0.00001 0.00001 2.75319 R15 2.59685 0.00000 0.00000 -0.00000 -0.00000 2.59685 R16 2.11381 0.00000 0.00000 0.00001 0.00001 2.11382 R17 2.91599 -0.00000 0.00000 -0.00000 -0.00000 2.91599 R18 2.11633 0.00000 0.00000 0.00000 0.00000 2.11633 R19 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 R20 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 R21 2.07532 0.00000 0.00000 0.00000 0.00000 2.07532 A1 1.87522 -0.00000 0.00000 0.00000 0.00000 1.87522 A2 1.95765 -0.00000 0.00000 0.00000 0.00000 1.95765 A3 1.87999 0.00000 0.00000 0.00000 0.00000 1.87999 A4 1.93949 0.00000 0.00000 -0.00000 -0.00000 1.93949 A5 1.87267 -0.00000 0.00000 -0.00000 -0.00000 1.87267 A6 1.93520 0.00000 0.00000 -0.00000 -0.00000 1.93520 A7 2.05496 -0.00000 0.00000 -0.00000 -0.00000 2.05495 A8 1.95901 0.00000 0.00000 -0.00000 -0.00000 1.95900 A9 1.91414 -0.00000 0.00000 -0.00003 -0.00003 1.91411 A10 1.95387 -0.00000 0.00000 -0.00000 -0.00000 1.95387 A11 1.75376 0.00000 0.00000 0.00003 0.00003 1.75378 A12 1.79779 0.00000 0.00000 0.00002 0.00002 1.79781 A13 2.04715 0.00000 0.00000 0.00001 0.00001 2.04716 A14 2.00000 -0.00000 0.00000 -0.00000 -0.00000 1.99999 A15 1.95340 -0.00000 0.00000 -0.00001 -0.00001 1.95339 A16 1.98919 -0.00000 0.00000 -0.00000 -0.00000 1.98918 A17 1.79408 -0.00000 0.00000 -0.00000 -0.00000 1.79408 A18 1.61835 0.00000 0.00000 0.00001 0.00001 1.61836 A19 1.96532 -0.00000 0.00000 -0.00001 -0.00001 1.96532 A20 1.84857 0.00000 0.00000 0.00002 0.00002 1.84859 A21 1.94541 -0.00000 0.00000 -0.00000 -0.00000 1.94540 A22 1.91502 -0.00000 0.00000 -0.00001 -0.00001 1.91501 A23 1.90486 0.00000 0.00000 -0.00000 -0.00000 1.90486 A24 1.88219 -0.00000 0.00000 -0.00000 -0.00000 1.88218 A25 1.89534 0.00000 0.00000 0.00000 0.00000 1.89534 A26 1.95901 0.00000 0.00000 0.00001 0.00001 1.95902 A27 1.97767 -0.00000 0.00000 -0.00000 -0.00000 1.97766 A28 1.97443 -0.00000 0.00000 -0.00000 -0.00000 1.97443 A29 1.86526 -0.00000 0.00000 -0.00000 -0.00000 1.86526 A30 1.81425 -0.00000 0.00000 -0.00001 -0.00001 1.81425 A31 1.86168 0.00000 0.00000 0.00000 0.00000 1.86169 A32 1.92480 -0.00000 0.00000 -0.00000 -0.00000 1.92480 A33 1.96220 -0.00000 0.00000 -0.00000 -0.00000 1.96220 A34 1.92269 -0.00000 0.00000 -0.00000 -0.00000 1.92269 A35 1.88769 0.00000 0.00000 0.00000 0.00000 1.88770 A36 1.87499 0.00000 0.00000 0.00000 0.00000 1.87500 A37 1.88886 0.00000 0.00000 -0.00000 -0.00000 1.88886 A38 3.08108 0.00000 0.00000 0.00008 0.00008 3.08116 A39 3.21232 -0.00000 0.00000 -0.00004 -0.00004 3.21228 D1 1.24741 -0.00000 0.00000 -0.00001 -0.00001 1.24741 D2 -1.05941 -0.00000 0.00000 0.00000 0.00000 -1.05940 D3 -3.04655 0.00000 0.00000 -0.00000 -0.00000 -3.04655 D4 -0.85204 -0.00000 0.00000 -0.00001 -0.00001 -0.85205 D5 3.12433 -0.00000 0.00000 -0.00000 -0.00000 3.12433 D6 1.13719 0.00000 0.00000 -0.00000 -0.00000 1.13718 D7 -2.93321 -0.00000 0.00000 -0.00001 -0.00001 -2.93322 D8 1.04316 -0.00000 0.00000 0.00000 0.00000 1.04316 D9 -0.94399 0.00000 0.00000 0.00000 0.00000 -0.94399 D10 3.10794 0.00000 0.00000 0.00001 0.00001 3.10795 D11 0.70565 -0.00000 0.00000 0.00002 0.00002 0.70567 D12 -1.10806 0.00000 0.00000 0.00001 0.00001 -1.10805 D13 -0.86613 0.00000 0.00000 0.00000 0.00000 -0.86613 D14 3.01476 -0.00000 0.00000 0.00001 0.00001 3.01477 D15 1.20105 0.00000 0.00000 0.00000 0.00000 1.20105 D16 1.03179 0.00000 0.00000 0.00004 0.00004 1.03183 D17 -1.37050 0.00000 0.00000 0.00004 0.00004 -1.37046 D18 3.09897 0.00000 0.00000 0.00003 0.00003 3.09901 D19 1.69560 -0.00000 0.00000 0.00009 0.00009 1.69569 D20 -2.39668 -0.00000 0.00000 0.00008 0.00008 -2.39659 D21 -0.39319 0.00000 0.00000 0.00011 0.00011 -0.39308 D22 -3.12874 -0.00000 0.00000 -0.00002 -0.00002 -3.12875 D23 -1.03568 -0.00000 0.00000 -0.00002 -0.00002 -1.03570 D24 1.00687 -0.00000 0.00000 -0.00001 -0.00001 1.00686 D25 -0.72202 0.00000 0.00000 -0.00002 -0.00002 -0.72204 D26 1.37104 0.00000 0.00000 -0.00003 -0.00003 1.37101 D27 -2.86960 0.00000 0.00000 -0.00001 -0.00001 -2.86961 D28 1.00372 0.00000 0.00000 -0.00001 -0.00001 1.00371 D29 3.09677 0.00000 0.00000 -0.00001 -0.00001 3.09676 D30 -1.14387 0.00000 0.00000 -0.00000 -0.00000 -1.14387 D31 2.38277 -0.00000 0.00000 -0.00025 -0.00025 2.38252 D32 -1.78551 -0.00000 0.00000 -0.00025 -0.00025 -1.78575 D33 0.33638 -0.00000 0.00000 -0.00024 -0.00024 0.33614 D34 1.06339 0.00000 0.00000 -0.00002 -0.00002 1.06336 D35 -3.11158 0.00000 0.00000 -0.00002 -0.00002 -3.11161 D36 -1.00336 0.00000 0.00000 -0.00003 -0.00003 -1.00339 D37 -3.05291 -0.00000 0.00000 -0.00002 -0.00002 -3.05293 D38 -0.94470 -0.00000 0.00000 -0.00002 -0.00002 -0.94471 D39 1.16352 -0.00000 0.00000 -0.00002 -0.00002 1.16350 D40 -1.12054 -0.00000 0.00000 -0.00002 -0.00002 -1.12057 D41 0.98767 -0.00000 0.00000 -0.00002 -0.00002 0.98765 D42 3.09589 -0.00000 0.00000 -0.00003 -0.00003 3.09586 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.419075D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5235 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0968 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4435 -DE/DX = 0.0 ! ! R6 R(4,11) 1.0985 -DE/DX = 0.0 ! ! R7 R(4,13) 1.2439 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5049 -DE/DX = 0.0 ! ! R9 R(5,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,22) 2.2052 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0995 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0947 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4569 -DE/DX = 0.0 ! ! R15 R(14,15) 1.3742 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1186 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5431 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1199 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0985 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1002 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.442 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.165 -DE/DX = 0.0 ! ! A3 A(2,1,12) 107.7155 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.1247 -DE/DX = 0.0 ! ! A5 A(3,1,12) 107.2961 -DE/DX = 0.0 ! ! A6 A(4,1,12) 110.879 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.7404 -DE/DX = 0.0 ! ! A8 A(1,4,11) 112.2428 -DE/DX = 0.0 ! ! A9 A(1,4,13) 109.6722 -DE/DX = 0.0 ! ! A10 A(5,4,11) 111.9487 -DE/DX = 0.0 ! ! A11 A(5,4,13) 100.4828 -DE/DX = 0.0 ! ! A12 A(11,4,13) 103.0059 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.2933 -DE/DX = 0.0 ! ! A14 A(4,5,10) 114.5915 -DE/DX = 0.0 ! ! A15 A(4,5,22) 111.9216 -DE/DX = 0.0 ! ! A16 A(6,5,10) 113.972 -DE/DX = 0.0 ! ! A17 A(6,5,22) 102.7935 -DE/DX = 0.0 ! ! A18 A(10,5,22) 92.7247 -DE/DX = 0.0 ! ! A19 A(5,6,7) 112.6047 -DE/DX = 0.0 ! ! A20 A(5,6,8) 105.9151 -DE/DX = 0.0 ! ! A21 A(5,6,9) 111.4635 -DE/DX = 0.0 ! ! A22 A(7,6,8) 109.7225 -DE/DX = 0.0 ! ! A23 A(7,6,9) 109.1403 -DE/DX = 0.0 ! ! A24 A(8,6,9) 107.8414 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.5948 -DE/DX = 0.0 ! ! A26 A(14,15,16) 112.2429 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.3119 -DE/DX = 0.0 ! ! A28 A(14,15,21) 113.1264 -DE/DX = 0.0 ! ! A29 A(16,15,17) 106.8716 -DE/DX = 0.0 ! ! A30 A(16,15,21) 103.9492 -DE/DX = 0.0 ! ! A31 A(17,15,21) 106.6666 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.283 -DE/DX = 0.0 ! ! A33 A(15,17,19) 112.4257 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.1618 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.1569 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.4293 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.2235 -DE/DX = 0.0 ! ! A38 L(4,13,14,6,-1) 176.5328 -DE/DX = 0.0 ! ! A39 L(4,13,14,6,-2) 184.0522 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 71.4715 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) -60.6995 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -174.5544 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -48.8182 -DE/DX = 0.0 ! ! D5 D(3,1,4,11) 179.0108 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 65.156 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -168.0605 -DE/DX = 0.0 ! ! D8 D(12,1,4,11) 59.7685 -DE/DX = 0.0 ! ! D9 D(12,1,4,13) -54.0864 -DE/DX = 0.0 ! ! D10 D(1,4,5,6) 178.0719 -DE/DX = 0.0 ! ! D11 D(1,4,5,10) 40.4307 -DE/DX = 0.0 ! ! D12 D(1,4,5,22) -63.4872 -DE/DX = 0.0 ! ! D13 D(11,4,5,6) -49.6256 -DE/DX = 0.0 ! ! D14 D(11,4,5,10) 172.7332 -DE/DX = 0.0 ! ! D15 D(11,4,5,22) 68.8153 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 59.1171 -DE/DX = 0.0 ! ! D17 D(13,4,5,10) -78.524 -DE/DX = 0.0 ! ! D18 D(13,4,5,22) 177.558 -DE/DX = 0.0 ! ! D19 D(1,4,14,15) 97.1507 -DE/DX = 0.0 ! ! D20 D(5,4,14,15) -137.3194 -DE/DX = 0.0 ! ! D21 D(11,4,14,15) -22.5279 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) -179.2634 -DE/DX = 0.0 ! ! D23 D(4,5,6,8) -59.3402 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 57.6892 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -41.3685 -DE/DX = 0.0 ! ! D26 D(10,5,6,8) 78.5546 -DE/DX = 0.0 ! ! D27 D(10,5,6,9) -164.416 -DE/DX = 0.0 ! ! D28 D(22,5,6,7) 57.5087 -DE/DX = 0.0 ! ! D29 D(22,5,6,8) 177.4318 -DE/DX = 0.0 ! ! D30 D(22,5,6,9) -65.5388 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 136.5224 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -102.302 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 19.2733 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 60.9276 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) -178.2805 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -57.4885 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -174.9191 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -54.1272 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 66.6648 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -64.2025 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.5894 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 177.3814 -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 0.594767D+00 0.151175D+01 0.504264D+01 x -0.271447D+00 -0.689949D+00 -0.230142D+01 y -0.442864D+00 -0.112565D+01 -0.375476D+01 z -0.289716D+00 -0.736385D+00 -0.245632D+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 0.133480D+03 0.197797D+02 0.220079D+02 aniso 0.109742D+03 0.162620D+02 0.180940D+02 xx 0.960094D+02 0.142271D+02 0.158298D+02 yx 0.619139D+01 0.917469D+00 0.102082D+01 yy 0.118443D+03 0.175514D+02 0.195285D+02 zx 0.203456D+02 0.301491D+01 0.335454D+01 zy 0.369927D+02 0.548175D+01 0.609927D+01 zz 0.185989D+03 0.275607D+02 0.306654D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.07280171 -0.14348709 -0.02558363 1 -0.97093001 1.51288649 -0.71423139 1 1.91298003 -0.16170508 -0.98408898 6 -1.36021304 -2.59797773 -0.48402566 6 -1.55100391 -3.49611790 -3.05274849 6 -2.89772185 -5.96514852 -3.47427454 1 -2.93662147 -6.51836175 -5.46266798 1 -1.84946595 -7.38119194 -2.37287569 1 -4.83419236 -5.90459124 -2.74905990 1 0.16743675 -3.27994362 -4.16582456 1 -3.19440496 -2.63020971 0.48745204 1 0.43390107 0.13445581 1.99634672 1 -0.20370909 -4.38695520 0.50975939 8 0.93747641 -6.60861222 1.66817270 6 -0.22198402 -7.03982032 3.95144926 1 -0.65360661 -9.08659527 4.25576222 6 1.36377979 -6.16066298 6.23518436 1 1.70460100 -4.11569250 6.13011591 1 0.43581084 -6.57042649 8.05000982 1 3.21404989 -7.10052878 6.22555974 1 -2.10607195 -6.09067498 4.11931442 17 -3.68569484 -0.85634670 -5.46933760 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.594767D+00 0.151175D+01 0.504264D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.594767D+00 0.151175D+01 0.504264D+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 0.133480D+03 0.197797D+02 0.220079D+02 aniso 0.109742D+03 0.162620D+02 0.180940D+02 xx 0.105236D+03 0.155943D+02 0.173510D+02 yx -0.158253D+02 -0.234507D+01 -0.260924D+01 yy 0.125319D+03 0.185704D+02 0.206623D+02 zx 0.329064D+02 0.487623D+01 0.542554D+01 zy -0.398282D+02 -0.590192D+01 -0.656678D+01 zz 0.169886D+03 0.251745D+02 0.280104D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C6H14Cl1O1(1-)\BESSELMAN\21- Oct-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C6H14OCl(-1) E2 trans Zaitsev TS\\-1,1\C,0.0219563813,0.04 88984429,-0.0675255549\H,-0.0863858967,-0.1032701478,1.014713482\H,1.0 886308735,0.2100953307,-0.2720583396\C,-0.8162404048,1.2174382174,-0.5 703975496\C,-0.3912921189,2.5507346329,-0.2160782819\C,-1.2008928149,3 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was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 24 minutes 0.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 1.1 seconds. File lengths (MBytes): RWF= 148 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 20:21:58 2020.