Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557307/Gau-5125.inp" -scrdir="/scratch/webmo-13362/557307/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5126. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------- C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol isomer 3 --------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 O 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 5 B14 6 A13 1 D12 0 H 4 B15 3 A14 2 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53265 B2 1.53152 B3 1.53454 B4 1.51222 B5 1.53869 B6 1.53022 B7 1.09148 B8 1.09103 B9 1.09234 B10 1.09817 B11 1.58778 B12 0.97519 B13 0.97532 B14 1.087 B15 1.09529 B16 1.09214 B17 1.09756 B18 1.09145 B19 1.09542 B20 1.09222 B21 1.09678 B22 1.09219 A1 111.45469 A2 111.5518 A3 113.04138 A4 112.3912 A5 113.14992 A6 111.49268 A7 109.787 A8 111.38631 A9 107.49261 A10 106.5749 A11 111.97315 A12 113.05916 A13 112.07948 A14 109.71522 A15 111.96131 A16 109.55814 A17 110.8708 A18 109.35282 A19 109.92479 A20 109.91671 A21 110.37537 D1 54.84905 D2 -50.78943 D3 -55.19262 D4 -179.92526 D5 -59.63727 D6 59.8147 D7 179.35026 D8 -60.99098 D9 73.50703 D10 85.17783 D11 -152.73589 D12 -178.58944 D13 66.09442 D14 -176.3006 D15 -67.74228 D16 176.2934 D17 65.72332 D18 -177.39468 D19 67.32095 D20 -176.34476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5327 estimate D2E/DX2 ! ! R2 R(1,6) 1.5387 estimate D2E/DX2 ! ! R3 R(1,22) 1.0968 estimate D2E/DX2 ! ! R4 R(1,23) 1.0922 estimate D2E/DX2 ! ! R5 R(2,3) 1.5315 estimate D2E/DX2 ! ! R6 R(2,20) 1.0954 estimate D2E/DX2 ! ! R7 R(2,21) 1.0922 estimate D2E/DX2 ! ! R8 R(3,4) 1.5345 estimate D2E/DX2 ! ! R9 R(3,18) 1.0976 estimate D2E/DX2 ! ! R10 R(3,19) 1.0915 estimate D2E/DX2 ! ! R11 R(4,5) 1.5122 estimate D2E/DX2 ! ! R12 R(4,16) 1.0953 estimate D2E/DX2 ! ! R13 R(4,17) 1.0921 estimate D2E/DX2 ! ! R14 R(5,6) 1.5177 estimate D2E/DX2 ! ! R15 R(5,12) 1.5878 estimate D2E/DX2 ! ! R16 R(5,15) 1.087 estimate D2E/DX2 ! ! R17 R(6,7) 1.5302 estimate D2E/DX2 ! ! R18 R(6,11) 1.0982 estimate D2E/DX2 ! ! R19 R(7,8) 1.0915 estimate D2E/DX2 ! ! R20 R(7,9) 1.091 estimate D2E/DX2 ! ! R21 R(7,10) 1.0923 estimate D2E/DX2 ! ! R22 R(12,13) 0.9752 estimate D2E/DX2 ! ! R23 R(12,14) 0.9753 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.3912 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.9167 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.3754 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.7237 estimate D2E/DX2 ! ! A5 A(6,1,23) 108.4064 estimate D2E/DX2 ! ! A6 A(22,1,23) 105.8056 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.4547 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.3528 estimate D2E/DX2 ! ! A9 A(1,2,21) 109.9248 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.2658 estimate D2E/DX2 ! ! A11 A(3,2,21) 109.977 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.7465 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5518 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.5581 estimate D2E/DX2 ! ! A15 A(2,3,19) 110.8708 estimate D2E/DX2 ! ! A16 A(4,3,18) 110.4327 estimate D2E/DX2 ! ! A17 A(4,3,19) 108.8137 estimate D2E/DX2 ! ! A18 A(18,3,19) 105.4394 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.0414 estimate D2E/DX2 ! ! A20 A(3,4,16) 109.7152 estimate D2E/DX2 ! ! A21 A(3,4,17) 111.9613 estimate D2E/DX2 ! ! A22 A(5,4,16) 105.0512 estimate D2E/DX2 ! ! A23 A(5,4,17) 110.4482 estimate D2E/DX2 ! ! A24 A(16,4,17) 106.1646 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.4845 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.5338 estimate D2E/DX2 ! ! A27 A(4,5,15) 113.1009 estimate D2E/DX2 ! ! A28 A(6,5,12) 106.5749 estimate D2E/DX2 ! ! A29 A(6,5,15) 112.0795 estimate D2E/DX2 ! ! A30 A(12,5,15) 99.5439 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.9954 estimate D2E/DX2 ! ! A32 A(1,6,7) 113.1499 estimate D2E/DX2 ! ! A33 A(1,6,11) 107.4926 estimate D2E/DX2 ! ! A34 A(5,6,7) 113.358 estimate D2E/DX2 ! ! A35 A(5,6,11) 102.1627 estimate D2E/DX2 ! ! A36 A(7,6,11) 107.8248 estimate D2E/DX2 ! ! A37 A(6,7,8) 111.4927 estimate D2E/DX2 ! ! A38 A(6,7,9) 109.787 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.3863 estimate D2E/DX2 ! ! A40 A(8,7,9) 107.8461 estimate D2E/DX2 ! ! A41 A(8,7,10) 108.2272 estimate D2E/DX2 ! ! A42 A(9,7,10) 107.9673 estimate D2E/DX2 ! ! A43 A(5,12,13) 111.9731 estimate D2E/DX2 ! ! A44 A(5,12,14) 113.0592 estimate D2E/DX2 ! ! A45 A(13,12,14) 107.8601 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1926 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 65.7233 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -177.3947 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 67.321 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -171.7631 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -54.8811 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -176.3448 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -55.4288 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 61.4532 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 50.4503 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -179.9253 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -60.991 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -72.1722 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 57.4523 estimate D2E/DX2 ! ! D15 D(22,1,6,11) 176.3866 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 172.7241 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -57.6515 estimate D2E/DX2 ! ! D18 D(23,1,6,11) 61.2828 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.8491 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -67.7423 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 176.2934 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -66.1178 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 171.2909 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 55.3266 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 177.021 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 54.4297 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -61.5347 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -50.7894 estimate D2E/DX2 ! ! D29 D(2,3,4,16) 66.0944 estimate D2E/DX2 ! ! D30 D(2,3,4,17) -176.3006 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 71.2993 estimate D2E/DX2 ! ! D32 D(18,3,4,16) -171.8168 estimate D2E/DX2 ! ! D33 D(18,3,4,17) -54.2119 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -173.4201 estimate D2E/DX2 ! ! D35 D(19,3,4,16) -56.5362 estimate D2E/DX2 ! ! D36 D(19,3,4,17) 61.0687 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 47.7117 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -71.8327 estimate D2E/DX2 ! ! D39 D(3,4,5,15) 178.709 estimate D2E/DX2 ! ! D40 D(16,4,5,6) -71.8913 estimate D2E/DX2 ! ! D41 D(16,4,5,12) 168.5643 estimate D2E/DX2 ! ! D42 D(16,4,5,15) 59.106 estimate D2E/DX2 ! ! D43 D(17,4,5,6) 174.0334 estimate D2E/DX2 ! ! D44 D(17,4,5,12) 54.489 estimate D2E/DX2 ! ! D45 D(17,4,5,15) -54.9693 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -47.1074 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -176.6236 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 67.6439 estimate D2E/DX2 ! ! D49 D(12,5,6,1) 73.507 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -56.0092 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -171.7417 estimate D2E/DX2 ! ! D52 D(15,5,6,1) -178.5894 estimate D2E/DX2 ! ! D53 D(15,5,6,7) 51.8943 estimate D2E/DX2 ! ! D54 D(15,5,6,11) -63.8381 estimate D2E/DX2 ! ! D55 D(4,5,12,13) -149.8443 estimate D2E/DX2 ! ! D56 D(4,5,12,14) -27.758 estimate D2E/DX2 ! ! D57 D(6,5,12,13) 85.1778 estimate D2E/DX2 ! ! D58 D(6,5,12,14) -152.7359 estimate D2E/DX2 ! ! D59 D(15,5,12,13) -31.4206 estimate D2E/DX2 ! ! D60 D(15,5,12,14) 90.6657 estimate D2E/DX2 ! ! D61 D(1,6,7,8) -59.6373 estimate D2E/DX2 ! ! D62 D(1,6,7,9) 59.8147 estimate D2E/DX2 ! ! D63 D(1,6,7,10) 179.3503 estimate D2E/DX2 ! ! D64 D(5,6,7,8) 69.291 estimate D2E/DX2 ! ! D65 D(5,6,7,9) -171.257 estimate D2E/DX2 ! ! D66 D(5,6,7,10) -51.7215 estimate D2E/DX2 ! ! D67 D(11,6,7,8) -178.3795 estimate D2E/DX2 ! ! D68 D(11,6,7,9) -58.9275 estimate D2E/DX2 ! ! D69 D(11,6,7,10) 60.608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532651 3 6 0 1.425396 0.000000 2.092828 4 6 0 2.250592 1.166976 1.534233 5 6 0 2.197868 1.260534 0.025834 6 6 0 0.812091 1.168125 -0.586129 7 6 0 0.822151 1.185810 -2.116209 8 1 0 1.250811 0.268558 -2.523929 9 1 0 -0.198638 1.273357 -2.491283 10 1 0 1.396236 2.031713 -2.501019 11 1 0 0.344657 2.100450 -0.242237 12 8 0 3.043101 0.062723 -0.583979 13 1 0 3.440979 0.297088 -1.442908 14 1 0 3.759566 -0.238155 0.005420 15 1 0 2.763928 2.100115 -0.369441 16 1 0 1.838012 2.116163 1.892674 17 1 0 3.286550 1.136366 1.878640 18 1 0 1.910645 -0.957174 1.862622 19 1 0 1.415054 0.065930 3.182238 20 1 0 -0.531004 0.886683 1.895656 21 1 0 -0.547212 -0.868889 1.904866 22 1 0 0.397591 -0.951448 -0.373622 23 1 0 -1.021766 0.065273 -0.380265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532651 0.000000 3 C 2.532130 1.531519 0.000000 4 C 2.963253 2.535153 1.534539 0.000000 5 C 2.533819 2.947892 2.541283 1.512217 0.000000 6 C 1.538686 2.552104 2.986213 2.562269 1.517701 7 C 2.561331 3.923807 4.414300 3.920016 2.546867 8 H 2.829641 4.253527 4.627855 4.274973 2.895207 9 H 2.804886 4.225274 5.027225 4.713260 3.475527 10 H 3.511755 4.727348 5.023159 4.214374 2.760854 11 H 2.142278 2.771445 3.321508 2.767635 2.052245 12 O 3.099263 3.707361 3.128290 2.516797 1.587779 13 H 3.743071 4.558788 4.080719 3.322213 2.151920 14 H 3.767105 4.064909 3.140436 2.566840 2.164575 15 H 3.490883 3.958249 3.502131 2.181339 1.086997 16 H 3.382108 2.825961 2.165286 1.095289 2.084871 17 H 3.952471 3.494632 2.191141 1.092137 2.152565 18 H 2.834803 2.162320 1.097563 2.176102 2.893876 19 H 3.483297 2.174364 1.091452 2.150894 3.464500 20 H 2.159093 1.095420 2.156985 2.818947 3.329075 21 H 2.164006 1.092224 2.163673 3.479917 3.949768 22 H 1.096780 2.167305 2.836373 3.400183 2.879831 23 H 1.092185 2.169681 3.479806 3.948086 3.458267 6 7 8 9 10 6 C 0.000000 7 C 1.530215 0.000000 8 H 2.181000 1.091483 0.000000 9 H 2.159226 1.091034 1.763970 0.000000 10 H 2.180324 1.092339 1.769290 1.766019 0.000000 11 H 1.098174 2.139237 3.063177 2.457124 2.492516 12 O 2.489844 2.922615 2.649166 3.951243 3.203768 13 H 2.898936 2.846300 2.442592 3.911395 2.882620 14 H 3.318910 3.893250 3.598363 4.917883 4.125514 15 H 2.173758 2.767246 3.207170 3.736648 2.533551 16 H 2.845304 4.238947 4.823363 4.906867 4.416654 17 H 3.492713 4.694095 4.927468 5.591202 4.853488 18 H 3.423463 4.648473 4.602133 5.327367 5.314078 19 H 3.972277 5.447862 5.712124 6.020857 6.013656 20 H 2.835907 4.244475 4.805171 4.416471 4.935189 21 H 3.493163 4.718685 4.913338 4.902739 5.621592 22 H 2.170152 2.790114 2.615381 3.128855 3.797678 23 H 2.149813 2.769320 3.130691 2.567762 3.769777 11 12 13 14 15 11 H 0.000000 12 O 3.398635 0.000000 13 H 3.779012 0.975189 0.000000 14 H 4.146325 0.975315 1.576590 0.000000 15 H 2.422612 2.067590 2.204912 2.568914 0.000000 16 H 2.605418 3.435500 4.123669 3.577277 2.444328 17 H 3.752641 2.697493 3.429420 2.371077 2.501163 18 H 4.028873 2.882448 3.852483 2.717480 3.880363 19 H 4.124566 4.103040 5.054679 3.959972 4.309501 20 H 2.609712 4.427384 5.222095 4.821539 4.178475 21 H 3.771267 4.466834 5.335988 4.749111 4.995108 22 H 3.055183 2.841042 3.458964 3.457649 3.861555 23 H 2.455221 4.069970 4.593370 4.806450 4.297927 16 17 18 19 20 16 H 0.000000 17 H 1.748846 0.000000 18 H 3.074343 2.505251 0.000000 19 H 2.458725 2.519464 1.741763 0.000000 20 H 2.669058 3.825748 3.059828 2.473068 0.000000 21 H 3.820992 4.326600 2.459805 2.521121 1.755671 22 H 4.076905 4.216366 2.700029 3.835939 3.064414 23 H 4.189360 4.981113 3.830794 4.316193 2.468882 21 22 23 21 H 0.000000 22 H 2.467990 0.000000 23 H 2.513899 1.745950 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.042106 -1.432088 -0.454028 2 6 0 1.535415 -1.280178 -0.144235 3 6 0 1.972463 0.186641 -0.198844 4 6 0 1.118084 1.064195 0.725680 5 6 0 -0.367388 0.871777 0.517960 6 6 0 -0.838344 -0.570125 0.467591 7 6 0 -2.333661 -0.710064 0.174328 8 1 0 -2.569344 -0.417142 -0.850360 9 1 0 -2.639769 -1.749237 0.303828 10 1 0 -2.931554 -0.095796 0.851382 11 1 0 -0.665084 -0.906266 1.498599 12 8 0 -0.772336 1.529259 -0.869403 13 1 0 -1.689212 1.861341 -0.862005 14 1 0 -0.189003 2.267177 -1.127161 15 1 0 -0.973527 1.476433 1.187697 16 1 0 1.297763 0.785482 1.769564 17 1 0 1.381097 2.121003 0.643552 18 1 0 1.913876 0.549222 -1.233130 19 1 0 3.020734 0.290926 0.086675 20 1 0 1.741814 -1.681898 0.853746 21 1 0 2.123855 -1.871369 -0.849347 22 1 0 -0.150742 -1.169945 -1.501413 23 1 0 -0.264269 -2.474956 -0.347117 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6155731 1.8727202 1.3476699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 427.7748152761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.33D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 356. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1468 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1469 200. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.927229195 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28128 -10.28642 -10.20303 -10.19984 -10.17990 Alpha occ. eigenvalues -- -10.17619 -10.17386 -10.17286 -1.17049 -0.87276 Alpha occ. eigenvalues -- -0.79446 -0.77792 -0.70435 -0.67681 -0.64710 Alpha occ. eigenvalues -- -0.61925 -0.60243 -0.54323 -0.50992 -0.47932 Alpha occ. eigenvalues -- -0.46659 -0.45343 -0.44216 -0.42788 -0.40892 Alpha occ. eigenvalues -- -0.39748 -0.38692 -0.38346 -0.35716 -0.33883 Alpha occ. eigenvalues -- -0.33203 -0.32671 Alpha virt. eigenvalues -- -0.03977 0.00793 0.01072 0.01355 0.02021 Alpha virt. eigenvalues -- 0.03459 0.03681 0.04504 0.05292 0.05907 Alpha virt. eigenvalues -- 0.06225 0.07422 0.08209 0.08705 0.08785 Alpha virt. eigenvalues -- 0.09138 0.09600 0.11306 0.12080 0.12705 Alpha virt. eigenvalues -- 0.13295 0.13560 0.14413 0.14710 0.14958 Alpha virt. eigenvalues -- 0.15991 0.16367 0.17414 0.17565 0.17785 Alpha virt. eigenvalues -- 0.18011 0.18502 0.18896 0.19526 0.20276 Alpha virt. eigenvalues -- 0.21488 0.21783 0.22321 0.23028 0.24240 Alpha virt. eigenvalues -- 0.24630 0.25392 0.26004 0.26199 0.27093 Alpha virt. eigenvalues -- 0.27572 0.28145 0.28391 0.29053 0.30168 Alpha virt. eigenvalues -- 0.31555 0.32670 0.33211 0.33862 0.38681 Alpha virt. eigenvalues -- 0.39778 0.40383 0.41683 0.43043 0.43966 Alpha virt. eigenvalues -- 0.44952 0.45953 0.48410 0.49846 0.50852 Alpha virt. eigenvalues -- 0.52578 0.53048 0.53400 0.53753 0.54719 Alpha virt. eigenvalues -- 0.56015 0.56787 0.58380 0.58823 0.60205 Alpha virt. eigenvalues -- 0.61851 0.62259 0.62804 0.63870 0.64224 Alpha virt. eigenvalues -- 0.65560 0.66872 0.67601 0.68541 0.68706 Alpha virt. eigenvalues -- 0.70575 0.71849 0.72905 0.73408 0.73989 Alpha virt. eigenvalues -- 0.74274 0.75686 0.79355 0.80930 0.82949 Alpha virt. eigenvalues -- 0.83590 0.85256 0.89073 0.89974 0.90910 Alpha virt. eigenvalues -- 0.92618 0.95021 0.95145 0.96535 0.99983 Alpha virt. eigenvalues -- 1.00802 1.03109 1.04390 1.06562 1.09849 Alpha virt. eigenvalues -- 1.10633 1.13396 1.14386 1.17226 1.19817 Alpha virt. eigenvalues -- 1.21231 1.22751 1.24574 1.25496 1.26407 Alpha virt. eigenvalues -- 1.27826 1.28920 1.30504 1.31762 1.33142 Alpha virt. eigenvalues -- 1.34880 1.35651 1.37263 1.37686 1.38874 Alpha virt. eigenvalues -- 1.40696 1.41357 1.43481 1.45995 1.48489 Alpha virt. eigenvalues -- 1.49482 1.50788 1.54359 1.56283 1.56828 Alpha virt. eigenvalues -- 1.62518 1.70252 1.71492 1.75268 1.76937 Alpha virt. eigenvalues -- 1.77459 1.78954 1.81406 1.85852 1.86915 Alpha virt. eigenvalues -- 1.90108 1.91128 1.93539 1.97243 1.98017 Alpha virt. eigenvalues -- 2.00017 2.01920 2.07330 2.09339 2.13371 Alpha virt. eigenvalues -- 2.15281 2.15717 2.17492 2.18822 2.21382 Alpha virt. eigenvalues -- 2.22073 2.24665 2.27901 2.30234 2.32078 Alpha virt. eigenvalues -- 2.33064 2.33782 2.35118 2.35659 2.36754 Alpha virt. eigenvalues -- 2.37804 2.39685 2.43713 2.44727 2.48844 Alpha virt. eigenvalues -- 2.49425 2.51681 2.55894 2.59470 2.60790 Alpha virt. eigenvalues -- 2.62638 2.65197 2.68309 2.71185 2.74477 Alpha virt. eigenvalues -- 2.75617 2.76866 2.81068 2.82615 2.83194 Alpha virt. eigenvalues -- 2.83729 2.84800 2.86407 2.88118 2.92512 Alpha virt. eigenvalues -- 2.93749 2.96313 2.98135 3.02430 3.04592 Alpha virt. eigenvalues -- 3.14523 3.20827 3.25605 3.26602 3.29451 Alpha virt. eigenvalues -- 3.30169 3.32503 3.34766 3.35032 3.40172 Alpha virt. eigenvalues -- 3.40832 3.44076 3.46338 3.47551 3.49682 Alpha virt. eigenvalues -- 3.52063 3.53942 3.55684 3.56195 3.57209 Alpha virt. eigenvalues -- 3.58800 3.59825 3.62701 3.63451 3.64453 Alpha virt. eigenvalues -- 3.65698 3.68446 3.70064 3.70454 3.73736 Alpha virt. eigenvalues -- 3.74904 3.77247 3.77728 3.81412 3.85595 Alpha virt. eigenvalues -- 3.86904 3.93812 3.99332 4.07945 4.12405 Alpha virt. eigenvalues -- 4.22190 4.22373 4.25773 4.25871 4.27075 Alpha virt. eigenvalues -- 4.28611 4.34244 4.38518 4.43509 4.51342 Alpha virt. eigenvalues -- 4.51559 4.56142 4.58829 5.03652 5.46996 Alpha virt. eigenvalues -- 5.73958 6.84853 6.95855 6.99573 7.10933 Alpha virt. eigenvalues -- 7.19229 23.82173 23.88312 23.92159 23.97782 Alpha virt. eigenvalues -- 23.98677 24.02526 24.11704 49.85167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.545277 -0.004975 -0.070372 0.137759 -0.115457 0.093148 2 C -0.004975 5.455592 0.166307 -0.058115 0.005353 0.103028 3 C -0.070372 0.166307 5.193480 0.113288 0.042648 -0.023613 4 C 0.137759 -0.058115 0.113288 5.445573 0.083324 0.027993 5 C -0.115457 0.005353 0.042648 0.083324 5.279145 0.183065 6 C 0.093148 0.103028 -0.023613 0.027993 0.183065 5.021183 7 C -0.026263 -0.068987 0.016765 -0.083219 0.007604 0.063215 8 H -0.000264 -0.007340 0.000194 -0.006199 -0.022096 -0.053274 9 H -0.037995 0.002269 0.000192 -0.000332 0.025111 -0.016178 10 H 0.020442 -0.000685 0.001336 0.003665 -0.020396 -0.028636 11 H -0.035893 -0.023527 0.013786 -0.014205 -0.055164 0.436948 12 O 0.013365 -0.020666 -0.000804 0.018831 0.046325 -0.026639 13 H -0.015585 0.006081 0.004984 -0.004636 0.004475 0.013009 14 H 0.011265 -0.002755 -0.012609 0.009491 0.015308 -0.003478 15 H -0.002501 0.001493 0.003076 -0.013034 0.462188 -0.056897 16 H 0.006009 -0.006373 -0.051012 0.468530 -0.074269 0.000742 17 H -0.007014 0.012082 -0.043967 0.409300 0.000243 -0.013392 18 H -0.015331 -0.056361 0.461426 -0.057887 -0.000040 0.009622 19 H 0.019711 -0.043899 0.417676 -0.034940 0.009806 -0.002033 20 H -0.078070 0.451453 -0.049378 -0.009449 0.011130 0.013947 21 H -0.024794 0.421722 -0.035810 0.012603 -0.005097 -0.007701 22 H 0.445566 -0.059175 -0.001282 0.009104 -0.018253 -0.024097 23 H 0.409203 -0.008981 0.012334 -0.005994 0.019708 -0.052918 7 8 9 10 11 12 1 C -0.026263 -0.000264 -0.037995 0.020442 -0.035893 0.013365 2 C -0.068987 -0.007340 0.002269 -0.000685 -0.023527 -0.020666 3 C 0.016765 0.000194 0.000192 0.001336 0.013786 -0.000804 4 C -0.083219 -0.006199 -0.000332 0.003665 -0.014205 0.018831 5 C 0.007604 -0.022096 0.025111 -0.020396 -0.055164 0.046325 6 C 0.063215 -0.053274 -0.016178 -0.028636 0.436948 -0.026639 7 C 5.477858 0.445610 0.408175 0.402421 -0.005134 0.019221 8 H 0.445610 0.531697 -0.025515 -0.030619 0.006753 0.013572 9 H 0.408175 -0.025515 0.525303 -0.021891 -0.007754 -0.001766 10 H 0.402421 -0.030619 -0.021891 0.533061 -0.006422 -0.001479 11 H -0.005134 0.006753 -0.007754 -0.006422 0.561276 0.009257 12 O 0.019221 0.013572 -0.001766 -0.001479 0.009257 7.579343 13 H 0.000882 -0.001691 0.000064 -0.000615 -0.000437 0.324014 14 H -0.005669 0.000448 -0.000021 0.000012 -0.000150 0.317417 15 H -0.007742 0.000025 -0.000234 0.003889 -0.004959 -0.043065 16 H 0.003542 -0.000011 -0.000008 0.000026 -0.002127 0.006801 17 H -0.000871 0.000018 0.000015 -0.000019 0.000108 -0.003985 18 H 0.002728 -0.000015 0.000002 0.000002 -0.000375 0.004882 19 H -0.000260 -0.000003 -0.000002 -0.000003 -0.000062 -0.001111 20 H 0.002892 0.000014 -0.000010 -0.000014 0.000782 -0.000082 21 H -0.001274 0.000025 -0.000018 0.000015 0.000160 0.000230 22 H -0.002854 0.003052 -0.000227 -0.000435 0.006340 0.000982 23 H -0.014768 -0.000091 0.004416 -0.000066 -0.008005 -0.000577 13 14 15 16 17 18 1 C -0.015585 0.011265 -0.002501 0.006009 -0.007014 -0.015331 2 C 0.006081 -0.002755 0.001493 -0.006373 0.012082 -0.056361 3 C 0.004984 -0.012609 0.003076 -0.051012 -0.043967 0.461426 4 C -0.004636 0.009491 -0.013034 0.468530 0.409300 -0.057887 5 C 0.004475 0.015308 0.462188 -0.074269 0.000243 -0.000040 6 C 0.013009 -0.003478 -0.056897 0.000742 -0.013392 0.009622 7 C 0.000882 -0.005669 -0.007742 0.003542 -0.000871 0.002728 8 H -0.001691 0.000448 0.000025 -0.000011 0.000018 -0.000015 9 H 0.000064 -0.000021 -0.000234 -0.000008 0.000015 0.000002 10 H -0.000615 0.000012 0.003889 0.000026 -0.000019 0.000002 11 H -0.000437 -0.000150 -0.004959 -0.002127 0.000108 -0.000375 12 O 0.324014 0.317417 -0.043065 0.006801 -0.003985 0.004882 13 H 0.313268 -0.021144 -0.001137 -0.000161 0.000200 0.000330 14 H -0.021144 0.319895 0.000267 -0.000443 0.000856 -0.000372 15 H -0.001137 0.000267 0.493328 -0.004950 -0.005827 -0.000245 16 H -0.000161 -0.000443 -0.004950 0.503961 -0.023006 0.005885 17 H 0.000200 0.000856 -0.005827 -0.023006 0.521816 -0.005143 18 H 0.000330 -0.000372 -0.000245 0.005885 -0.005143 0.562362 19 H -0.000020 0.000019 -0.000143 -0.007171 -0.004100 -0.034904 20 H 0.000020 0.000002 -0.000222 0.000879 -0.000098 0.006976 21 H -0.000009 0.000015 0.000114 -0.000039 -0.000283 -0.006898 22 H 0.000069 -0.000648 -0.000338 -0.000281 -0.000020 0.000099 23 H 0.000019 0.000032 -0.000154 0.000007 0.000109 -0.000070 19 20 21 22 23 1 C 0.019711 -0.078070 -0.024794 0.445566 0.409203 2 C -0.043899 0.451453 0.421722 -0.059175 -0.008981 3 C 0.417676 -0.049378 -0.035810 -0.001282 0.012334 4 C -0.034940 -0.009449 0.012603 0.009104 -0.005994 5 C 0.009806 0.011130 -0.005097 -0.018253 0.019708 6 C -0.002033 0.013947 -0.007701 -0.024097 -0.052918 7 C -0.000260 0.002892 -0.001274 -0.002854 -0.014768 8 H -0.000003 0.000014 0.000025 0.003052 -0.000091 9 H -0.000002 -0.000010 -0.000018 -0.000227 0.004416 10 H -0.000003 -0.000014 0.000015 -0.000435 -0.000066 11 H -0.000062 0.000782 0.000160 0.006340 -0.008005 12 O -0.001111 -0.000082 0.000230 0.000982 -0.000577 13 H -0.000020 0.000020 -0.000009 0.000069 0.000019 14 H 0.000019 0.000002 0.000015 -0.000648 0.000032 15 H -0.000143 -0.000222 0.000114 -0.000338 -0.000154 16 H -0.007171 0.000879 -0.000039 -0.000281 0.000007 17 H -0.004100 -0.000098 -0.000283 -0.000020 0.000109 18 H -0.034904 0.006976 -0.006898 0.000099 -0.000070 19 H 0.566549 -0.006832 -0.003914 -0.000138 -0.000295 20 H -0.006832 0.571715 -0.036442 0.006553 -0.007197 21 H -0.003914 -0.036442 0.577604 -0.006462 -0.004401 22 H -0.000138 0.006553 -0.006462 0.553348 -0.037281 23 H -0.000295 -0.007197 -0.004401 -0.037281 0.573456 Mulliken charges: 1 1 C -0.267229 2 C -0.263541 3 C -0.158644 4 C -0.451451 5 C 0.115340 6 C 0.342957 7 C -0.633872 8 H 0.145710 9 H 0.146406 10 H 0.146412 11 H 0.128803 12 O -0.254066 13 H 0.378020 14 H 0.372262 15 H 0.177070 16 H 0.173469 17 H 0.162981 18 H 0.123327 19 H 0.126070 20 H 0.121431 21 H 0.120655 22 H 0.126377 23 H 0.121515 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019337 2 C -0.021455 3 C 0.090752 4 C -0.115000 5 C 0.292410 6 C 0.471760 7 C -0.195344 12 O 0.496215 Electronic spatial extent (au): = 1014.9584 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6296 Y= 6.7224 Z= -0.8440 Tot= 7.2675 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9472 YY= -32.5394 ZZ= -45.1621 XY= -4.8469 XZ= 1.7472 YZ= -5.2433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3976 YY= 7.0102 ZZ= -5.6125 XY= -4.8469 XZ= 1.7472 YZ= -5.2433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5706 YYY= 45.6574 ZZZ= -3.8516 XYY= -13.8814 XXY= 15.2087 XXZ= -3.5429 XZZ= -3.0581 YZZ= 12.0450 YYZ= -14.5337 XYZ= 5.4272 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.5574 YYYY= -362.2894 ZZZZ= -170.2596 XXXY= -27.0191 XXXZ= 12.4787 YYYX= -25.4092 YYYZ= -44.2582 ZZZX= 7.1423 ZZZY= -16.4906 XXYY= -166.7741 XXZZ= -139.7946 YYZZ= -86.4696 XXYZ= -9.4626 YYXZ= 8.7528 ZZXY= -9.2669 N-N= 4.277748152761D+02 E-N=-1.659125985245D+03 KE= 3.492416310152D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030267 -0.001436547 -0.001002796 2 6 0.000482894 0.000608100 -0.000303513 3 6 0.000823448 -0.002774973 0.001109817 4 6 0.000197089 -0.005163852 -0.002440863 5 6 0.001851667 0.006694451 -0.005194347 6 6 -0.000738377 -0.001457977 0.001901975 7 6 0.000551195 0.000876589 0.000997992 8 1 -0.001107654 -0.001110915 -0.000958198 9 1 0.000544137 -0.000529896 -0.000412579 10 1 -0.000369426 0.000580175 -0.000302743 11 1 0.000209897 0.000267766 -0.000366957 12 8 -0.001317975 -0.005329120 0.003225736 13 1 -0.000259674 -0.000441048 0.000802545 14 1 0.000102050 0.000930225 0.000301075 15 1 -0.001784323 0.003393626 0.003225417 16 1 0.000619218 0.000142383 -0.001015450 17 1 0.000719707 0.000443687 0.000404360 18 1 -0.000206952 0.001756321 -0.001135232 19 1 -0.000610168 0.000892228 0.000329281 20 1 -0.000259629 0.000098000 0.000099946 21 1 0.000012987 -0.000060732 0.000008842 22 1 0.000980759 0.001030010 0.000491831 23 1 -0.000410600 0.000591498 0.000233861 ------------------------------------------------------------------- Cartesian Forces: Max 0.006694451 RMS 0.001757033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005133918 RMS 0.000983326 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00366 0.00493 0.00565 0.00689 Eigenvalues --- 0.01902 0.01911 0.03190 0.03214 0.03586 Eigenvalues --- 0.03726 0.04051 0.04526 0.04758 0.04797 Eigenvalues --- 0.04917 0.05440 0.05527 0.05592 0.05645 Eigenvalues --- 0.06073 0.06450 0.07110 0.08127 0.08186 Eigenvalues --- 0.08288 0.08369 0.08636 0.09906 0.12121 Eigenvalues --- 0.13330 0.15184 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17414 0.17667 0.20296 Eigenvalues --- 0.24673 0.27314 0.27862 0.28240 0.28843 Eigenvalues --- 0.29404 0.30132 0.30621 0.33885 0.33953 Eigenvalues --- 0.34041 0.34194 0.34209 0.34544 0.34557 Eigenvalues --- 0.34561 0.34567 0.34642 0.34645 0.34693 Eigenvalues --- 0.35162 0.52305 0.52331 RFO step: Lambda=-1.60205291D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02674296 RMS(Int)= 0.00056753 Iteration 2 RMS(Cart)= 0.00066707 RMS(Int)= 0.00016292 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00016292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89629 -0.00020 0.00000 -0.00191 -0.00203 2.89426 R2 2.90770 -0.00056 0.00000 -0.00267 -0.00265 2.90505 R3 2.07261 -0.00070 0.00000 -0.00206 -0.00206 2.07055 R4 2.06393 0.00034 0.00000 0.00097 0.00097 2.06490 R5 2.89415 0.00003 0.00000 -0.00173 -0.00180 2.89235 R6 2.07004 0.00024 0.00000 0.00069 0.00069 2.07073 R7 2.06400 0.00005 0.00000 0.00013 0.00013 2.06414 R8 2.89986 -0.00045 0.00000 -0.00085 -0.00087 2.89898 R9 2.07409 -0.00138 0.00000 -0.00405 -0.00405 2.07004 R10 2.06255 0.00039 0.00000 0.00111 0.00111 2.06366 R11 2.85768 -0.00245 0.00000 -0.00655 -0.00643 2.85124 R12 2.06980 -0.00044 0.00000 -0.00129 -0.00129 2.06851 R13 2.06384 0.00080 0.00000 0.00230 0.00230 2.06614 R14 2.86804 0.00002 0.00000 0.00177 0.00185 2.86989 R15 3.00047 0.00120 0.00000 0.00482 0.00482 3.00529 R16 2.05413 0.00052 0.00000 0.00147 0.00147 2.05560 R17 2.89169 0.00067 0.00000 0.00226 0.00226 2.89395 R18 2.07525 0.00002 0.00000 0.00007 0.00007 2.07532 R19 2.06260 0.00085 0.00000 0.00245 0.00245 2.06506 R20 2.06176 -0.00041 0.00000 -0.00118 -0.00118 2.06058 R21 2.06422 0.00036 0.00000 0.00105 0.00105 2.06527 R22 1.84284 -0.00092 0.00000 -0.00175 -0.00175 1.84109 R23 1.84308 -0.00003 0.00000 -0.00006 -0.00006 1.84302 A1 1.96160 0.00062 0.00000 -0.00054 -0.00052 1.96107 A2 1.91841 -0.00038 0.00000 -0.00185 -0.00186 1.91654 A3 1.92641 -0.00003 0.00000 -0.00008 -0.00010 1.92631 A4 1.91504 -0.00054 0.00000 -0.00734 -0.00737 1.90767 A5 1.89205 -0.00028 0.00000 0.00068 0.00069 1.89274 A6 1.84666 0.00062 0.00000 0.00971 0.00972 1.85638 A7 1.94525 -0.00042 0.00000 -0.00235 -0.00234 1.94291 A8 1.90857 0.00010 0.00000 0.00206 0.00203 1.91060 A9 1.91855 0.00014 0.00000 -0.00110 -0.00109 1.91746 A10 1.90705 0.00043 0.00000 0.00336 0.00334 1.91039 A11 1.91946 -0.00013 0.00000 -0.00164 -0.00164 1.91782 A12 1.86308 -0.00010 0.00000 -0.00016 -0.00016 1.86292 A13 1.94695 -0.00011 0.00000 -0.00233 -0.00243 1.94451 A14 1.91215 0.00025 0.00000 -0.00011 -0.00005 1.91210 A15 1.93506 -0.00023 0.00000 -0.00132 -0.00137 1.93369 A16 1.92741 -0.00073 0.00000 -0.00913 -0.00914 1.91827 A17 1.89916 0.00019 0.00000 0.00090 0.00096 1.90012 A18 1.84026 0.00065 0.00000 0.01267 0.01267 1.85293 A19 1.97294 0.00028 0.00000 0.00691 0.00713 1.98008 A20 1.91489 0.00056 0.00000 0.00638 0.00629 1.92119 A21 1.95409 0.00003 0.00000 -0.00021 -0.00023 1.95386 A22 1.83349 -0.00092 0.00000 -0.00990 -0.00992 1.82357 A23 1.92769 0.00010 0.00000 -0.00034 -0.00050 1.92718 A24 1.85292 -0.00013 0.00000 -0.00399 -0.00398 1.84894 A25 2.01558 0.00115 0.00000 -0.00358 -0.00394 2.01165 A26 1.89427 -0.00513 0.00000 -0.04829 -0.04848 1.84579 A27 1.97398 -0.00057 0.00000 -0.00809 -0.00751 1.96647 A28 1.86008 0.00134 0.00000 -0.00416 -0.00516 1.85493 A29 1.95616 -0.00033 0.00000 0.01059 0.01026 1.96642 A30 1.73737 0.00372 0.00000 0.05915 0.05915 1.79652 A31 1.95469 -0.00074 0.00000 0.00006 0.00018 1.95487 A32 1.97484 -0.00076 0.00000 -0.00527 -0.00536 1.96948 A33 1.87610 0.00083 0.00000 0.00618 0.00620 1.88230 A34 1.97847 0.00146 0.00000 0.00395 0.00389 1.98236 A35 1.78308 -0.00039 0.00000 -0.00057 -0.00058 1.78250 A36 1.88190 -0.00035 0.00000 -0.00378 -0.00375 1.87815 A37 1.94591 0.00084 0.00000 0.00588 0.00585 1.95176 A38 1.91614 0.00036 0.00000 -0.00111 -0.00111 1.91504 A39 1.94406 0.00022 0.00000 0.00406 0.00403 1.94808 A40 1.88227 -0.00119 0.00000 -0.01247 -0.01247 1.86980 A41 1.88892 0.00010 0.00000 0.00672 0.00666 1.89558 A42 1.88438 -0.00042 0.00000 -0.00383 -0.00383 1.88056 A43 1.95430 0.00055 0.00000 0.00087 0.00085 1.95515 A44 1.97325 -0.00141 0.00000 -0.01122 -0.01124 1.96202 A45 1.88251 0.00017 0.00000 -0.00335 -0.00339 1.87913 D1 -0.96329 -0.00020 0.00000 -0.00737 -0.00734 -0.97063 D2 1.14709 0.00014 0.00000 -0.00331 -0.00330 1.14378 D3 -3.09612 0.00016 0.00000 -0.00294 -0.00294 -3.09906 D4 1.17497 -0.00073 0.00000 -0.01851 -0.01847 1.15650 D5 -2.99783 -0.00040 0.00000 -0.01444 -0.01444 -3.01227 D6 -0.95786 -0.00038 0.00000 -0.01407 -0.01407 -0.97192 D7 -3.07780 -0.00023 0.00000 -0.00782 -0.00779 -3.08559 D8 -0.96742 0.00010 0.00000 -0.00375 -0.00375 -0.97117 D9 1.07256 0.00012 0.00000 -0.00338 -0.00339 1.06917 D10 0.88052 -0.00075 0.00000 0.00630 0.00637 0.88689 D11 -3.14029 -0.00004 0.00000 0.00724 0.00726 -3.13303 D12 -1.06449 -0.00038 0.00000 0.00350 0.00350 -1.06100 D13 -1.25964 -0.00029 0.00000 0.01432 0.01436 -1.24529 D14 1.00273 0.00041 0.00000 0.01526 0.01525 1.01798 D15 3.07853 0.00007 0.00000 0.01152 0.01149 3.09001 D16 3.01460 -0.00058 0.00000 0.00632 0.00637 3.02097 D17 -1.00621 0.00012 0.00000 0.00726 0.00727 -0.99894 D18 1.06959 -0.00022 0.00000 0.00352 0.00350 1.07309 D19 0.95730 -0.00018 0.00000 0.00005 0.00001 0.95731 D20 -1.18233 0.00063 0.00000 0.01328 0.01324 -1.16909 D21 3.07690 -0.00018 0.00000 -0.00132 -0.00138 3.07552 D22 -1.15397 -0.00032 0.00000 -0.00326 -0.00326 -1.15723 D23 2.98959 0.00049 0.00000 0.00997 0.00997 2.99956 D24 0.96563 -0.00032 0.00000 -0.00463 -0.00465 0.96098 D25 3.08960 -0.00038 0.00000 -0.00408 -0.00408 3.08552 D26 0.94998 0.00044 0.00000 0.00915 0.00915 0.95913 D27 -1.07398 -0.00037 0.00000 -0.00545 -0.00547 -1.07945 D28 -0.88644 0.00035 0.00000 0.00247 0.00231 -0.88413 D29 1.15357 -0.00026 0.00000 -0.00144 -0.00151 1.15206 D30 -3.07703 -0.00004 0.00000 -0.00243 -0.00255 -3.07957 D31 1.24441 0.00009 0.00000 -0.00566 -0.00572 1.23868 D32 -2.99877 -0.00052 0.00000 -0.00956 -0.00954 -3.00831 D33 -0.94618 -0.00030 0.00000 -0.01055 -0.01058 -0.95676 D34 -3.02675 0.00058 0.00000 0.00504 0.00497 -3.02178 D35 -0.98674 -0.00003 0.00000 0.00114 0.00115 -0.98559 D36 1.06585 0.00019 0.00000 0.00015 0.00011 1.06596 D37 0.83273 -0.00058 0.00000 -0.00538 -0.00528 0.82745 D38 -1.25372 0.00073 0.00000 0.03795 0.03779 -1.21592 D39 3.11906 -0.00051 0.00000 -0.00133 -0.00147 3.11759 D40 -1.25474 -0.00083 0.00000 -0.01061 -0.01047 -1.26521 D41 2.94200 0.00048 0.00000 0.03273 0.03260 2.97461 D42 1.03159 -0.00076 0.00000 -0.00655 -0.00666 1.02493 D43 3.03746 -0.00024 0.00000 -0.00058 -0.00043 3.03702 D44 0.95101 0.00108 0.00000 0.04276 0.04264 0.99365 D45 -0.95940 -0.00016 0.00000 0.00348 0.00337 -0.95602 D46 -0.82218 0.00107 0.00000 0.00253 0.00254 -0.81964 D47 -3.08266 0.00152 0.00000 0.00639 0.00647 -3.07620 D48 1.18061 0.00150 0.00000 0.00940 0.00948 1.19009 D49 1.28294 -0.00377 0.00000 -0.06424 -0.06437 1.21857 D50 -0.97755 -0.00332 0.00000 -0.06039 -0.06044 -1.03799 D51 -2.99746 -0.00334 0.00000 -0.05737 -0.05742 -3.05488 D52 -3.11697 0.00112 0.00000 0.00731 0.00717 -3.10980 D53 0.90573 0.00157 0.00000 0.01116 0.01110 0.91682 D54 -1.11419 0.00155 0.00000 0.01418 0.01411 -1.10007 D55 -2.61528 0.00003 0.00000 -0.04447 -0.04380 -2.65908 D56 -0.48447 -0.00037 0.00000 -0.05655 -0.05586 -0.54033 D57 1.48663 0.00088 0.00000 -0.00870 -0.00886 1.47777 D58 -2.66574 0.00048 0.00000 -0.02078 -0.02092 -2.68666 D59 -0.54839 -0.00076 0.00000 -0.04359 -0.04413 -0.59253 D60 1.58241 -0.00116 0.00000 -0.05566 -0.05619 1.52622 D61 -1.04087 0.00086 0.00000 0.02470 0.02471 -1.01616 D62 1.04396 0.00015 0.00000 0.01213 0.01212 1.05609 D63 3.13025 -0.00001 0.00000 0.00920 0.00918 3.13943 D64 1.20936 0.00043 0.00000 0.02358 0.02362 1.23298 D65 -2.98900 -0.00028 0.00000 0.01102 0.01103 -2.97796 D66 -0.90271 -0.00044 0.00000 0.00809 0.00809 -0.89462 D67 -3.11331 0.00052 0.00000 0.02270 0.02271 -3.09060 D68 -1.02848 -0.00020 0.00000 0.01013 0.01012 -1.01836 D69 1.05781 -0.00035 0.00000 0.00720 0.00717 1.06498 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.163680 0.001800 NO RMS Displacement 0.026782 0.001200 NO Predicted change in Energy=-8.287676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012923 -0.000294 -0.008105 2 6 0 0.011110 -0.005013 1.523462 3 6 0 1.436254 -0.001318 2.081655 4 6 0 2.253164 1.171264 1.523891 5 6 0 2.200020 1.278384 0.019825 6 6 0 0.812091 1.177777 -0.588382 7 6 0 0.811147 1.199951 -2.119634 8 1 0 1.221302 0.278224 -2.539592 9 1 0 -0.211817 1.292347 -2.485699 10 1 0 1.382484 2.045699 -2.510404 11 1 0 0.340580 2.107296 -0.242350 12 8 0 3.019612 0.031836 -0.531123 13 1 0 3.413214 0.210472 -1.404253 14 1 0 3.740382 -0.234231 0.069609 15 1 0 2.763700 2.127560 -0.360199 16 1 0 1.840317 2.120173 1.880676 17 1 0 3.290615 1.146894 1.868159 18 1 0 1.928446 -0.948768 1.836654 19 1 0 1.425452 0.062693 3.171764 20 1 0 -0.527048 0.876017 1.890766 21 1 0 -0.529646 -0.879898 1.891249 22 1 0 0.431906 -0.941204 -0.381840 23 1 0 -1.009602 0.054338 -0.389487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531575 0.000000 3 C 2.528432 1.530565 0.000000 4 C 2.956052 2.531884 1.534077 0.000000 5 C 2.533612 2.949468 2.544035 1.508812 0.000000 6 C 1.537284 2.549597 2.984785 2.557036 1.518678 7 C 2.556619 3.919712 4.414140 3.918611 2.551941 8 H 2.818897 4.248905 4.634681 4.286508 2.916989 9 H 2.803551 4.219740 5.024980 4.708248 3.477758 10 H 3.510454 4.728442 5.027939 4.218798 2.767525 11 H 2.145732 2.772813 3.323816 2.766540 2.052645 12 O 3.052009 3.643318 3.055279 2.471603 1.590331 13 H 3.681797 4.493580 4.013075 3.292850 2.154129 14 H 3.735602 4.009202 3.067830 2.510412 2.159444 15 H 3.495498 3.958888 3.500983 2.173693 1.087775 16 H 3.376869 2.826661 2.168959 1.094608 2.073828 17 H 3.947109 3.492973 2.191489 1.093352 2.150122 18 H 2.823467 2.159848 1.095418 2.167441 2.887010 19 H 3.480054 2.172982 1.092041 2.151633 3.465917 20 H 2.159908 1.095782 2.158868 2.819814 3.331549 21 H 2.162321 1.092295 2.161694 3.476529 3.951137 22 H 1.095690 2.164186 2.821508 3.378064 2.866031 23 H 1.092701 2.169043 3.477334 3.943879 3.459408 6 7 8 9 10 6 C 0.000000 7 C 1.531412 0.000000 8 H 2.187206 1.092782 0.000000 9 H 2.159010 1.090411 1.756468 0.000000 10 H 2.184675 1.092894 1.775049 1.763504 0.000000 11 H 1.098211 2.137499 3.065697 2.449877 2.496684 12 O 2.487892 2.960604 2.707134 3.981380 3.263952 13 H 2.892605 2.874299 2.469426 3.934568 2.952201 14 H 3.316867 3.928115 3.662828 4.947719 4.173036 15 H 2.182414 2.787209 3.247890 3.750871 2.556920 16 H 2.835773 4.231841 4.828532 4.895077 4.415512 17 H 3.489789 4.696070 4.946202 5.589657 4.860106 18 H 3.413098 4.638703 4.599684 5.318464 5.306771 19 H 3.969676 5.446983 5.719067 6.016609 6.018405 20 H 2.833819 4.240165 4.800224 4.407510 4.938094 21 H 3.490395 4.712821 4.903001 4.896666 5.620490 22 H 2.162702 2.783576 2.601162 3.135180 3.788928 23 H 2.149475 2.760609 3.106447 2.561881 3.766416 11 12 13 14 15 11 H 0.000000 12 O 3.401196 0.000000 13 H 3.793289 0.974263 0.000000 14 H 4.139894 0.975285 1.573871 0.000000 15 H 2.426069 2.118198 2.277530 2.591660 0.000000 16 H 2.599349 3.401273 4.112386 3.526107 2.423677 17 H 3.752243 2.659577 3.405965 2.311834 2.490969 18 H 4.022823 2.785426 3.748580 2.629852 3.871383 19 H 4.124746 4.031585 4.991290 3.882066 4.304573 20 H 2.611323 4.376869 5.179359 4.770768 4.178783 21 H 3.772647 4.392764 5.253131 4.687046 4.995993 22 H 3.053056 2.768631 3.355574 3.413156 3.854224 23 H 2.461560 4.031766 4.540422 4.780836 4.305452 16 17 18 19 20 16 H 0.000000 17 H 1.746652 0.000000 18 H 3.070521 2.499659 0.000000 19 H 2.464192 2.520657 1.748879 0.000000 20 H 2.674405 3.827328 3.059775 2.472794 0.000000 21 H 3.823252 4.324675 2.459662 2.520040 1.755917 22 H 4.058895 4.194623 2.676080 3.824009 3.063760 23 H 4.188479 4.978204 3.820216 4.314171 2.471349 21 22 23 21 H 0.000000 22 H 2.468861 0.000000 23 H 2.510958 1.751887 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.019881 -1.420076 -0.457838 2 6 0 1.475409 -1.328926 -0.139211 3 6 0 1.967093 0.119755 -0.186134 4 6 0 1.139243 1.022366 0.737635 5 6 0 -0.349376 0.889361 0.530660 6 6 0 -0.870236 -0.535854 0.468603 7 6 0 -2.368896 -0.627847 0.167307 8 1 0 -2.594068 -0.345503 -0.864076 9 1 0 -2.708641 -1.655379 0.300516 10 1 0 -2.954100 0.006145 0.838134 11 1 0 -0.716630 -0.882758 1.499200 12 8 0 -0.646992 1.535107 -0.891869 13 1 0 -1.551877 1.891609 -0.949124 14 1 0 -0.029663 2.258421 -1.108442 15 1 0 -0.924557 1.516777 1.207984 16 1 0 1.296998 0.736416 1.782389 17 1 0 1.442468 2.070254 0.664127 18 1 0 1.915180 0.491418 -1.215265 19 1 0 3.017146 0.182432 0.107147 20 1 0 1.662700 -1.745877 0.856687 21 1 0 2.043380 -1.937103 -0.846769 22 1 0 -0.196128 -1.128212 -1.499130 23 1 0 -0.366411 -2.452166 -0.364555 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6224228 1.8818898 1.3626951 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.6031690387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999785 0.000711 0.004955 0.020120 Ang= 2.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1490 163. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1452 223. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.927898537 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181183 -0.000357694 -0.000372705 2 6 -0.000087779 -0.000117501 0.000075179 3 6 0.000371189 -0.000457212 0.000539522 4 6 -0.000706791 -0.000283856 0.000531709 5 6 -0.000911834 -0.000640167 -0.000400794 6 6 0.000014988 0.000085586 0.000171193 7 6 0.000629797 0.000556508 0.000234017 8 1 0.000055819 -0.000240337 -0.000067122 9 1 -0.000216348 -0.000111650 -0.000126507 10 1 0.000024743 -0.000221902 0.000009754 11 1 -0.000005157 0.000105016 -0.000201187 12 8 -0.000514893 0.000440049 -0.000622089 13 1 0.000117464 -0.000444433 -0.000979010 14 1 0.000312270 0.001113701 -0.000074411 15 1 0.000809079 -0.000752433 0.000032693 16 1 0.000205972 0.000206835 0.000863253 17 1 0.000155595 0.000368991 0.000204450 18 1 -0.000221064 0.000131396 0.000126735 19 1 0.000019571 0.000268506 -0.000225226 20 1 0.000056350 -0.000061130 0.000021951 21 1 -0.000126217 -0.000023344 0.000068830 22 1 0.000053310 0.000274100 0.000117263 23 1 0.000145121 0.000160972 0.000072503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113701 RMS 0.000385627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712103 RMS 0.000339739 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.69D-04 DEPred=-8.29D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 5.0454D-01 5.9057D-01 Trust test= 8.08D-01 RLast= 1.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00210 0.00367 0.00495 0.00567 0.00713 Eigenvalues --- 0.01900 0.01913 0.03208 0.03274 0.03589 Eigenvalues --- 0.03739 0.04074 0.04556 0.04723 0.04822 Eigenvalues --- 0.05004 0.05365 0.05590 0.05642 0.05702 Eigenvalues --- 0.06344 0.06612 0.07131 0.08106 0.08136 Eigenvalues --- 0.08262 0.08411 0.08730 0.10055 0.12128 Eigenvalues --- 0.13292 0.14969 0.15725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.17586 0.18801 0.20237 Eigenvalues --- 0.24715 0.27296 0.27834 0.28251 0.28855 Eigenvalues --- 0.29400 0.30125 0.31413 0.33884 0.33892 Eigenvalues --- 0.34029 0.34194 0.34245 0.34542 0.34549 Eigenvalues --- 0.34558 0.34572 0.34624 0.34657 0.34721 Eigenvalues --- 0.35179 0.52305 0.52466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.07406629D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76539 -0.76539 Iteration 1 RMS(Cart)= 0.03079333 RMS(Int)= 0.00196356 Iteration 2 RMS(Cart)= 0.00197137 RMS(Int)= 0.00012521 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00012509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89426 0.00047 -0.00156 0.00225 0.00060 2.89485 R2 2.90505 0.00007 -0.00203 0.00182 -0.00018 2.90486 R3 2.07055 -0.00026 -0.00158 0.00045 -0.00112 2.06943 R4 2.06490 -0.00015 0.00075 -0.00092 -0.00018 2.06473 R5 2.89235 0.00028 -0.00138 0.00187 0.00045 2.89280 R6 2.07073 -0.00006 0.00052 -0.00052 0.00000 2.07073 R7 2.06414 0.00010 0.00010 0.00018 0.00028 2.06442 R8 2.89898 0.00018 -0.00067 0.00089 0.00020 2.89918 R9 2.07004 -0.00026 -0.00310 0.00155 -0.00156 2.06848 R10 2.06366 -0.00020 0.00085 -0.00113 -0.00028 2.06338 R11 2.85124 0.00171 -0.00492 0.00867 0.00383 2.85507 R12 2.06851 0.00039 -0.00099 0.00172 0.00073 2.06924 R13 2.06614 0.00020 0.00176 -0.00074 0.00102 2.06715 R14 2.86989 -0.00064 0.00141 -0.00288 -0.00141 2.86848 R15 3.00529 -0.00032 0.00369 -0.00378 -0.00009 3.00520 R16 2.05560 -0.00018 0.00112 -0.00126 -0.00014 2.05546 R17 2.89395 -0.00003 0.00173 -0.00132 0.00041 2.89436 R18 2.07532 0.00002 0.00005 0.00002 0.00007 2.07539 R19 2.06506 0.00027 0.00188 -0.00066 0.00122 2.06628 R20 2.06058 0.00023 -0.00090 0.00122 0.00032 2.06090 R21 2.06527 -0.00016 0.00080 -0.00099 -0.00019 2.06508 R22 1.84109 0.00083 -0.00134 0.00237 0.00104 1.84213 R23 1.84302 -0.00011 -0.00004 -0.00015 -0.00020 1.84282 A1 1.96107 0.00002 -0.00040 0.00135 0.00096 1.96203 A2 1.91654 -0.00000 -0.00143 0.00040 -0.00104 1.91550 A3 1.92631 0.00002 -0.00008 0.00028 0.00018 1.92649 A4 1.90767 -0.00001 -0.00564 0.00317 -0.00249 1.90517 A5 1.89274 -0.00011 0.00053 -0.00144 -0.00090 1.89183 A6 1.85638 0.00009 0.00744 -0.00404 0.00341 1.85979 A7 1.94291 -0.00001 -0.00179 0.00183 0.00004 1.94295 A8 1.91060 -0.00001 0.00156 -0.00147 0.00007 1.91066 A9 1.91746 0.00004 -0.00083 0.00106 0.00025 1.91771 A10 1.91039 -0.00001 0.00256 -0.00248 0.00007 1.91046 A11 1.91782 0.00002 -0.00126 0.00146 0.00021 1.91803 A12 1.86292 -0.00003 -0.00012 -0.00054 -0.00065 1.86227 A13 1.94451 -0.00007 -0.00186 0.00025 -0.00170 1.94281 A14 1.91210 -0.00016 -0.00004 0.00033 0.00034 1.91244 A15 1.93369 0.00018 -0.00105 0.00051 -0.00058 1.93311 A16 1.91827 0.00019 -0.00700 0.00739 0.00038 1.91865 A17 1.90012 -0.00017 0.00074 -0.00284 -0.00205 1.89807 A18 1.85293 0.00004 0.00970 -0.00584 0.00385 1.85678 A19 1.98008 -0.00003 0.00546 -0.00119 0.00442 1.98449 A20 1.92119 -0.00023 0.00482 -0.00710 -0.00236 1.91883 A21 1.95386 0.00009 -0.00018 0.00124 0.00104 1.95490 A22 1.82357 0.00040 -0.00759 0.00936 0.00177 1.82534 A23 1.92718 0.00003 -0.00039 0.00076 0.00024 1.92742 A24 1.84894 -0.00026 -0.00305 -0.00286 -0.00590 1.84304 A25 2.01165 -0.00024 -0.00301 0.00563 0.00232 2.01397 A26 1.84579 0.00114 -0.03710 0.03485 -0.00239 1.84340 A27 1.96647 -0.00001 -0.00575 0.00404 -0.00127 1.96520 A28 1.85493 -0.00047 -0.00395 0.00092 -0.00378 1.85114 A29 1.96642 0.00033 0.00786 -0.00438 0.00323 1.96965 A30 1.79652 -0.00078 0.04527 -0.04427 0.00101 1.79753 A31 1.95487 0.00027 0.00014 0.00018 0.00038 1.95525 A32 1.96948 0.00039 -0.00410 0.00288 -0.00129 1.96819 A33 1.88230 -0.00022 0.00474 -0.00111 0.00364 1.88594 A34 1.98236 -0.00076 0.00298 -0.00748 -0.00453 1.97783 A35 1.78250 0.00019 -0.00044 0.00246 0.00201 1.78451 A36 1.87815 0.00012 -0.00287 0.00351 0.00067 1.87881 A37 1.95176 -0.00014 0.00448 -0.00446 -0.00001 1.95175 A38 1.91504 0.00011 -0.00085 0.00144 0.00059 1.91563 A39 1.94808 0.00011 0.00308 -0.00128 0.00178 1.94986 A40 1.86980 -0.00006 -0.00954 0.00586 -0.00368 1.86612 A41 1.89558 -0.00004 0.00510 -0.00425 0.00079 1.89637 A42 1.88056 0.00002 -0.00293 0.00324 0.00031 1.88086 A43 1.95515 0.00090 0.00065 0.00313 0.00376 1.95891 A44 1.96202 -0.00128 -0.00860 -0.00235 -0.01098 1.95103 A45 1.87913 0.00002 -0.00259 -0.00056 -0.00320 1.87592 D1 -0.97063 -0.00005 -0.00562 0.00069 -0.00490 -0.97553 D2 1.14378 -0.00007 -0.00253 -0.00222 -0.00475 1.13904 D3 -3.09906 -0.00009 -0.00225 -0.00311 -0.00536 -3.10442 D4 1.15650 -0.00005 -0.01414 0.00594 -0.00818 1.14832 D5 -3.01227 -0.00007 -0.01105 0.00303 -0.00802 -3.02029 D6 -0.97192 -0.00009 -0.01077 0.00214 -0.00863 -0.98056 D7 -3.08559 0.00007 -0.00596 0.00141 -0.00453 -3.09011 D8 -0.97117 0.00005 -0.00287 -0.00150 -0.00437 -0.97554 D9 1.06917 0.00002 -0.00259 -0.00239 -0.00498 1.06419 D10 0.88689 0.00026 0.00487 -0.00602 -0.00111 0.88578 D11 -3.13303 -0.00023 0.00556 -0.01377 -0.00820 -3.14123 D12 -1.06100 0.00001 0.00268 -0.00842 -0.00575 -1.06675 D13 -1.24529 0.00026 0.01099 -0.00968 0.00134 -1.24394 D14 1.01798 -0.00023 0.01167 -0.01742 -0.00575 1.01223 D15 3.09001 0.00001 0.00879 -0.01207 -0.00331 3.08670 D16 3.02097 0.00022 0.00488 -0.00579 -0.00088 3.02010 D17 -0.99894 -0.00027 0.00556 -0.01354 -0.00797 -1.00692 D18 1.07309 -0.00003 0.00268 -0.00819 -0.00553 1.06756 D19 0.95731 0.00002 0.00001 0.00033 0.00030 0.95760 D20 -1.16909 -0.00006 0.01013 -0.00939 0.00070 -1.16838 D21 3.07552 -0.00011 -0.00106 -0.00276 -0.00387 3.07165 D22 -1.15723 0.00005 -0.00249 0.00264 0.00014 -1.15709 D23 2.99956 -0.00003 0.00763 -0.00708 0.00055 3.00011 D24 0.96098 -0.00009 -0.00356 -0.00045 -0.00402 0.95696 D25 3.08552 0.00008 -0.00312 0.00390 0.00078 3.08630 D26 0.95913 0.00000 0.00700 -0.00582 0.00118 0.96031 D27 -1.07945 -0.00005 -0.00418 0.00081 -0.00339 -1.08284 D28 -0.88413 0.00008 0.00177 0.00545 0.00710 -0.87703 D29 1.15206 0.00042 -0.00115 0.01173 0.01052 1.16258 D30 -3.07957 -0.00001 -0.00195 0.00436 0.00231 -3.07726 D31 1.23868 -0.00004 -0.00438 0.01110 0.00667 1.24535 D32 -3.00831 0.00029 -0.00730 0.01737 0.01008 -2.99823 D33 -0.95676 -0.00013 -0.00810 0.01000 0.00188 -0.95488 D34 -3.02178 0.00002 0.00381 0.00658 0.01033 -3.01145 D35 -0.98559 0.00035 0.00088 0.01285 0.01375 -0.97184 D36 1.06596 -0.00007 0.00009 0.00549 0.00554 1.07151 D37 0.82745 -0.00007 -0.00404 -0.00741 -0.01138 0.81607 D38 -1.21592 -0.00013 0.02893 -0.03519 -0.00638 -1.22230 D39 3.11759 0.00017 -0.00113 -0.00438 -0.00563 3.11196 D40 -1.26521 -0.00004 -0.00801 -0.00417 -0.01208 -1.27729 D41 2.97461 -0.00009 0.02496 -0.03195 -0.00708 2.96753 D42 1.02493 0.00020 -0.00510 -0.00114 -0.00634 1.01860 D43 3.03702 0.00005 -0.00033 -0.00606 -0.00629 3.03073 D44 0.99365 -0.00001 0.03263 -0.03384 -0.00129 0.99236 D45 -0.95602 0.00029 0.00258 -0.00303 -0.00054 -0.95656 D46 -0.81964 -0.00003 0.00194 0.00819 0.01014 -0.80950 D47 -3.07620 -0.00015 0.00495 0.01057 0.01557 -3.06063 D48 1.19009 -0.00006 0.00726 0.00832 0.01564 1.20573 D49 1.21857 0.00093 -0.04926 0.05528 0.00592 1.22450 D50 -1.03799 0.00082 -0.04626 0.05766 0.01136 -1.02663 D51 -3.05488 0.00090 -0.04395 0.05541 0.01142 -3.04346 D52 -3.10980 -0.00011 0.00549 0.00115 0.00653 -3.10328 D53 0.91682 -0.00023 0.00849 0.00353 0.01196 0.92878 D54 -1.10007 -0.00014 0.01080 0.00128 0.01202 -1.08805 D55 -2.65908 -0.00028 -0.03352 -0.10617 -0.13918 -2.79826 D56 -0.54033 -0.00053 -0.04275 -0.10633 -0.14854 -0.68887 D57 1.47777 -0.00036 -0.00678 -0.13174 -0.13865 1.33913 D58 -2.68666 -0.00061 -0.01601 -0.13190 -0.14801 -2.83467 D59 -0.59253 -0.00017 -0.03378 -0.10693 -0.14114 -0.73367 D60 1.52622 -0.00042 -0.04301 -0.10709 -0.15050 1.37572 D61 -1.01616 0.00002 0.01891 -0.00611 0.01281 -1.00335 D62 1.05609 -0.00007 0.00928 -0.00067 0.00860 1.06469 D63 3.13943 0.00009 0.00702 0.00350 0.01051 -3.13325 D64 1.23298 0.00007 0.01808 -0.00994 0.00816 1.24114 D65 -2.97796 -0.00002 0.00845 -0.00450 0.00396 -2.97401 D66 -0.89462 0.00014 0.00619 -0.00033 0.00586 -0.88876 D67 -3.09060 -0.00002 0.01738 -0.00875 0.00863 -3.08197 D68 -1.01836 -0.00011 0.00775 -0.00331 0.00442 -1.01394 D69 1.06498 0.00005 0.00549 0.00086 0.00633 1.07131 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.192915 0.001800 NO RMS Displacement 0.030777 0.001200 NO Predicted change in Energy=-2.296024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012942 0.001663 -0.006591 2 6 0 0.005026 -0.003218 1.525271 3 6 0 1.428142 -0.007063 2.089257 4 6 0 2.251291 1.162387 1.533810 5 6 0 2.199193 1.280874 0.028525 6 6 0 0.814462 1.178988 -0.584878 7 6 0 0.827254 1.191961 -2.116398 8 1 0 1.232024 0.263105 -2.527460 9 1 0 -0.191792 1.288110 -2.492783 10 1 0 1.408149 2.030250 -2.508864 11 1 0 0.341303 2.111059 -0.247957 12 8 0 3.019369 0.037037 -0.527519 13 1 0 3.311128 0.169337 -1.448188 14 1 0 3.813997 -0.141499 0.008828 15 1 0 2.764391 2.132486 -0.343500 16 1 0 1.845549 2.111493 1.899301 17 1 0 3.288912 1.133710 1.878940 18 1 0 1.916526 -0.955940 1.845845 19 1 0 1.412781 0.060829 3.178928 20 1 0 -0.530081 0.880479 1.890622 21 1 0 -0.542191 -0.875089 1.891097 22 1 0 0.436092 -0.937824 -0.377457 23 1 0 -1.007859 0.057063 -0.392190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531890 0.000000 3 C 2.528922 1.530801 0.000000 4 C 2.954711 2.530694 1.534181 0.000000 5 C 2.533240 2.950171 2.549494 1.510839 0.000000 6 C 1.537187 2.550594 2.989034 2.559998 1.517934 7 C 2.555621 3.919983 4.414324 3.918261 2.547708 8 H 2.812347 4.242769 4.628772 4.282701 2.916218 9 H 2.806780 4.225048 5.029588 4.711466 3.474746 10 H 3.510433 4.730539 5.029291 4.219868 2.761460 11 H 2.148401 2.779854 3.336200 2.778979 2.053632 12 O 3.051430 3.647168 3.062919 2.470918 1.590285 13 H 3.603380 4.449892 4.011268 3.316883 2.156987 14 H 3.803782 4.102071 3.168369 2.543175 2.152005 15 H 3.496339 3.958236 3.504503 2.174547 1.087702 16 H 3.382640 2.828326 2.167624 1.094994 2.077208 17 H 3.945724 3.493078 2.192729 1.093890 2.152482 18 H 2.823501 2.159694 1.094594 2.167197 2.895840 19 H 3.480025 2.172661 1.091892 2.150103 3.468716 20 H 2.160233 1.095784 2.159126 2.818300 3.328161 21 H 2.162889 1.092445 2.162163 3.475990 3.953800 22 H 1.095096 2.163257 2.816941 3.370278 2.862860 23 H 1.092607 2.169384 3.477901 3.943764 3.458308 6 7 8 9 10 6 C 0.000000 7 C 1.531628 0.000000 8 H 2.187881 1.093427 0.000000 9 H 2.159759 1.090580 1.754733 0.000000 10 H 2.186054 1.092794 1.775997 1.763758 0.000000 11 H 1.098249 2.138214 3.066668 2.449629 2.501278 12 O 2.483739 2.943425 2.691741 3.967241 3.239545 13 H 2.828080 2.768013 2.344417 3.822732 2.865197 14 H 3.330674 3.900684 3.641847 4.934389 4.104068 15 H 2.183951 2.789311 3.257670 3.751188 2.557077 16 H 2.846727 4.243619 4.836235 4.911123 4.430558 17 H 3.492185 4.693174 4.940152 5.590269 4.857353 18 H 3.417730 4.636740 4.591341 5.320194 5.304646 19 H 3.971713 5.446354 5.712832 6.020729 6.019104 20 H 2.832844 4.242120 4.796417 4.415297 4.943095 21 H 3.491446 4.712546 4.895608 4.901084 5.621787 22 H 2.160343 2.777212 2.588098 3.134266 3.781171 23 H 2.148651 2.761978 3.101437 2.567866 3.769731 11 12 13 14 15 11 H 0.000000 12 O 3.398788 0.000000 13 H 3.745757 0.974811 0.000000 14 H 4.147235 0.975181 1.572384 0.000000 15 H 2.425065 2.118911 2.318018 2.529193 0.000000 16 H 2.621731 3.401570 4.138306 3.539018 2.423813 17 H 3.763948 2.658269 3.464143 2.323616 2.492372 18 H 4.033834 2.799130 3.749909 2.763755 3.879495 19 H 4.134616 4.039733 5.002568 3.981998 4.304197 20 H 2.616707 4.376917 5.138897 4.843202 4.172813 21 H 3.777989 4.400727 5.204778 4.801819 4.997241 22 H 3.053104 2.765175 3.261610 3.491933 3.853431 23 H 2.461695 4.029551 4.447627 4.842576 4.305766 16 17 18 19 20 16 H 0.000000 17 H 1.743494 0.000000 18 H 3.068720 2.500235 0.000000 19 H 2.455597 2.522084 1.750625 0.000000 20 H 2.675647 3.827397 3.059465 2.471087 0.000000 21 H 3.823747 4.325826 2.460462 2.521183 1.755611 22 H 4.058144 4.185829 2.671158 3.820877 3.063315 23 H 4.196850 4.977895 3.819294 4.314209 2.473362 21 22 23 21 H 0.000000 22 H 2.471298 0.000000 23 H 2.509812 1.753571 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.007785 -1.421577 -0.451156 2 6 0 1.488110 -1.318786 -0.137436 3 6 0 1.970784 0.132727 -0.196504 4 6 0 1.138758 1.034990 0.724020 5 6 0 -0.352669 0.886907 0.533356 6 6 0 -0.862743 -0.541565 0.474895 7 6 0 -2.360271 -0.638622 0.168510 8 1 0 -2.581708 -0.367547 -0.867380 9 1 0 -2.699116 -1.665911 0.307165 10 1 0 -2.950695 -0.000524 0.830651 11 1 0 -0.711041 -0.885478 1.506816 12 8 0 -0.668010 1.525276 -0.888632 13 1 0 -1.608570 1.762041 -0.986330 14 1 0 -0.144672 2.332760 -1.046951 15 1 0 -0.925251 1.512364 1.214566 16 1 0 1.311443 0.761835 1.770241 17 1 0 1.431760 2.085723 0.642138 18 1 0 1.913180 0.496704 -1.227201 19 1 0 3.020045 0.203914 0.097113 20 1 0 1.680888 -1.727287 0.860915 21 1 0 2.058122 -1.929055 -0.841775 22 1 0 -0.188611 -1.130512 -1.491261 23 1 0 -0.346803 -2.455681 -0.353757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6308353 1.8801016 1.3614152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.6173623969 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.30D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.001506 -0.001834 -0.004658 Ang= 0.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6678192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1489 685. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1076 332. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.928235324 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154557 0.000077311 0.000062218 2 6 -0.000122689 -0.000045348 0.000097337 3 6 0.000297996 0.000062587 -0.000036577 4 6 -0.000309685 -0.000015612 0.000216622 5 6 -0.000466203 -0.001140145 0.000508766 6 6 0.000178791 0.000463801 0.000022172 7 6 0.000241704 0.000419256 0.000013902 8 1 -0.000188757 -0.000007461 -0.000284861 9 1 -0.000047164 -0.000105311 -0.000110009 10 1 -0.000010180 -0.000145741 0.000009183 11 1 -0.000037716 -0.000122094 -0.000169229 12 8 0.000316065 0.000551822 0.000443139 13 1 -0.000334433 -0.000041783 -0.000449714 14 1 0.000107460 0.000478568 0.000102833 15 1 0.000423838 -0.000557329 -0.000293392 16 1 0.000041182 0.000211983 0.000246842 17 1 0.000188196 0.000036167 -0.000120636 18 1 -0.000038606 0.000047302 -0.000072714 19 1 0.000016302 0.000064667 -0.000111353 20 1 0.000012693 -0.000034360 -0.000015201 21 1 -0.000065050 0.000001022 -0.000041295 22 1 -0.000184667 -0.000143911 -0.000025347 23 1 0.000135478 -0.000055392 0.000007316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140145 RMS 0.000263131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776565 RMS 0.000168656 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.37D-04 DEPred=-2.30D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 8.4853D-01 1.0778D+00 Trust test= 1.47D+00 RLast= 3.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00367 0.00495 0.00569 0.00725 Eigenvalues --- 0.01907 0.02050 0.03241 0.03337 0.03585 Eigenvalues --- 0.03733 0.04079 0.04558 0.04776 0.04830 Eigenvalues --- 0.05109 0.05352 0.05589 0.05639 0.05686 Eigenvalues --- 0.06354 0.06804 0.07141 0.08109 0.08111 Eigenvalues --- 0.08275 0.08436 0.08784 0.10039 0.12125 Eigenvalues --- 0.13303 0.15014 0.15405 0.16000 0.16000 Eigenvalues --- 0.16006 0.16255 0.17564 0.19062 0.20215 Eigenvalues --- 0.24903 0.27392 0.27821 0.28240 0.28854 Eigenvalues --- 0.29417 0.30173 0.31770 0.33875 0.33934 Eigenvalues --- 0.34083 0.34194 0.34219 0.34526 0.34548 Eigenvalues --- 0.34559 0.34569 0.34640 0.34653 0.34708 Eigenvalues --- 0.35171 0.52312 0.52392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.43756354D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.31818 -1.17644 -0.14174 Iteration 1 RMS(Cart)= 0.03867974 RMS(Int)= 0.00394362 Iteration 2 RMS(Cart)= 0.00393341 RMS(Int)= 0.00004009 Iteration 3 RMS(Cart)= 0.00002975 RMS(Int)= 0.00002577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89485 0.00006 0.00050 0.00035 0.00083 2.89568 R2 2.90486 0.00020 -0.00062 0.00141 0.00080 2.90566 R3 2.06943 0.00007 -0.00177 0.00127 -0.00050 2.06893 R4 2.06473 -0.00013 -0.00009 -0.00042 -0.00051 2.06422 R5 2.89280 0.00023 0.00033 0.00120 0.00153 2.89433 R6 2.07073 -0.00004 0.00010 -0.00017 -0.00007 2.07066 R7 2.06442 0.00002 0.00039 -0.00016 0.00023 2.06465 R8 2.89918 -0.00015 0.00014 -0.00143 -0.00130 2.89788 R9 2.06848 -0.00004 -0.00263 0.00099 -0.00163 2.06685 R10 2.06338 -0.00011 -0.00021 -0.00017 -0.00039 2.06299 R11 2.85507 0.00008 0.00414 -0.00458 -0.00043 2.85465 R12 2.06924 0.00025 0.00078 0.00047 0.00125 2.07049 R13 2.06715 0.00014 0.00167 -0.00012 0.00154 2.06869 R14 2.86848 0.00014 -0.00159 0.00191 0.00033 2.86881 R15 3.00520 -0.00078 0.00057 -0.00498 -0.00442 3.00079 R16 2.05546 -0.00011 0.00003 -0.00031 -0.00028 2.05517 R17 2.89436 0.00037 0.00086 0.00198 0.00284 2.89720 R18 2.07539 -0.00014 0.00010 -0.00078 -0.00068 2.07471 R19 2.06628 0.00004 0.00196 -0.00078 0.00117 2.06745 R20 2.06090 0.00007 0.00026 -0.00005 0.00021 2.06111 R21 2.06508 -0.00012 -0.00010 -0.00033 -0.00043 2.06465 R22 1.84213 0.00032 0.00112 -0.00010 0.00102 1.84314 R23 1.84282 0.00006 -0.00027 0.00038 0.00011 1.84294 A1 1.96203 -0.00002 0.00118 -0.00097 0.00021 1.96224 A2 1.91550 -0.00005 -0.00164 0.00081 -0.00084 1.91466 A3 1.92649 0.00005 0.00023 -0.00017 0.00006 1.92655 A4 1.90517 0.00008 -0.00433 0.00432 -0.00001 1.90516 A5 1.89183 0.00002 -0.00109 0.00071 -0.00038 1.89145 A6 1.85979 -0.00007 0.00588 -0.00486 0.00102 1.86081 A7 1.94295 -0.00002 -0.00028 0.00105 0.00076 1.94371 A8 1.91066 0.00006 0.00037 -0.00031 0.00006 1.91072 A9 1.91771 -0.00009 0.00017 -0.00135 -0.00117 1.91654 A10 1.91046 -0.00005 0.00056 -0.00038 0.00018 1.91064 A11 1.91803 0.00011 0.00004 0.00078 0.00082 1.91885 A12 1.86227 -0.00001 -0.00088 0.00017 -0.00072 1.86155 A13 1.94281 0.00007 -0.00259 0.00209 -0.00053 1.94228 A14 1.91244 -0.00004 0.00045 -0.00103 -0.00057 1.91188 A15 1.93311 0.00000 -0.00096 0.00072 -0.00025 1.93286 A16 1.91865 0.00002 -0.00079 -0.00158 -0.00237 1.91629 A17 1.89807 -0.00010 -0.00257 0.00121 -0.00134 1.89673 A18 1.85678 0.00005 0.00687 -0.00159 0.00528 1.86206 A19 1.98449 -0.00014 0.00683 -0.00822 -0.00138 1.98311 A20 1.91883 -0.00004 -0.00221 0.00506 0.00282 1.92165 A21 1.95490 0.00019 0.00134 0.00031 0.00164 1.95654 A22 1.82534 0.00021 0.00092 0.00241 0.00334 1.82868 A23 1.92742 -0.00015 0.00024 -0.00342 -0.00321 1.92421 A24 1.84304 -0.00006 -0.00834 0.00518 -0.00316 1.83988 A25 2.01397 0.00010 0.00250 0.00064 0.00306 2.01703 A26 1.84340 -0.00007 -0.01003 0.00012 -0.00994 1.83346 A27 1.96520 0.00012 -0.00274 0.00376 0.00108 1.96627 A28 1.85114 0.00042 -0.00572 0.01052 0.00468 1.85582 A29 1.96965 -0.00016 0.00571 -0.00455 0.00113 1.97078 A30 1.79753 -0.00046 0.00971 -0.01098 -0.00128 1.79625 A31 1.95525 -0.00007 0.00052 0.00033 0.00083 1.95608 A32 1.96819 0.00011 -0.00246 0.00422 0.00173 1.96992 A33 1.88594 0.00001 0.00568 -0.00520 0.00048 1.88642 A34 1.97783 0.00005 -0.00542 0.00694 0.00151 1.97934 A35 1.78451 0.00003 0.00257 -0.00298 -0.00042 1.78408 A36 1.87881 -0.00014 0.00035 -0.00511 -0.00475 1.87406 A37 1.95175 0.00038 0.00082 0.00455 0.00535 1.95710 A38 1.91563 0.00004 0.00063 -0.00075 -0.00012 1.91551 A39 1.94986 -0.00001 0.00291 -0.00102 0.00188 1.95174 A40 1.86612 -0.00027 -0.00662 -0.00142 -0.00803 1.85809 A41 1.89637 -0.00015 0.00199 -0.00096 0.00100 1.89737 A42 1.88086 -0.00001 -0.00014 -0.00060 -0.00073 1.88013 A43 1.95891 -0.00005 0.00507 -0.00503 -0.00000 1.95890 A44 1.95103 -0.00059 -0.01607 0.00263 -0.01348 1.93755 A45 1.87592 0.00030 -0.00470 0.00464 -0.00013 1.87579 D1 -0.97553 0.00008 -0.00750 0.00965 0.00215 -0.97339 D2 1.13904 0.00004 -0.00673 0.00964 0.00291 1.14194 D3 -3.10442 0.00001 -0.00748 0.00888 0.00140 -3.10302 D4 1.14832 0.00013 -0.01340 0.01507 0.00168 1.15000 D5 -3.02029 0.00009 -0.01262 0.01506 0.00244 -3.01785 D6 -0.98056 0.00006 -0.01337 0.01431 0.00093 -0.97962 D7 -3.09011 0.00003 -0.00707 0.00952 0.00245 -3.08766 D8 -0.97554 -0.00001 -0.00630 0.00951 0.00321 -0.97233 D9 1.06419 -0.00004 -0.00705 0.00876 0.00170 1.06589 D10 0.88578 -0.00008 -0.00055 -0.00623 -0.00678 0.87900 D11 -3.14123 0.00001 -0.00978 0.00734 -0.00244 3.13951 D12 -1.06675 -0.00008 -0.00709 0.00012 -0.00698 -1.07373 D13 -1.24394 -0.00006 0.00380 -0.00965 -0.00584 -1.24979 D14 1.01223 0.00004 -0.00542 0.00392 -0.00150 1.01072 D15 3.08670 -0.00006 -0.00273 -0.00330 -0.00604 3.08067 D16 3.02010 -0.00002 -0.00025 -0.00659 -0.00684 3.01326 D17 -1.00692 0.00007 -0.00948 0.00698 -0.00250 -1.00942 D18 1.06756 -0.00002 -0.00679 -0.00024 -0.00703 1.06053 D19 0.95760 0.00010 0.00039 0.00243 0.00282 0.96042 D20 -1.16838 0.00006 0.00280 0.00374 0.00654 -1.16185 D21 3.07165 0.00002 -0.00529 0.00588 0.00058 3.07223 D22 -1.15709 0.00008 -0.00027 0.00240 0.00213 -1.15496 D23 3.00011 0.00003 0.00214 0.00371 0.00585 3.00596 D24 0.95696 -0.00000 -0.00596 0.00585 -0.00011 0.95685 D25 3.08630 0.00005 0.00045 0.00197 0.00241 3.08871 D26 0.96031 0.00001 0.00286 0.00327 0.00613 0.96644 D27 -1.08284 -0.00003 -0.00524 0.00542 0.00017 -1.08267 D28 -0.87703 -0.00012 0.00969 -0.01159 -0.00192 -0.87895 D29 1.16258 0.00003 0.01365 -0.01030 0.00334 1.16591 D30 -3.07726 0.00004 0.00269 -0.00044 0.00223 -3.07503 D31 1.24535 -0.00011 0.00798 -0.01257 -0.00460 1.24075 D32 -2.99823 0.00004 0.01194 -0.01128 0.00066 -2.99757 D33 -0.95488 0.00005 0.00097 -0.00142 -0.00045 -0.95533 D34 -3.01145 -0.00010 0.01433 -0.01466 -0.00035 -3.01180 D35 -0.97184 0.00005 0.01828 -0.01337 0.00491 -0.96694 D36 1.07151 0.00006 0.00732 -0.00351 0.00380 1.07531 D37 0.81607 0.00015 -0.01575 0.01464 -0.00111 0.81496 D38 -1.22230 -0.00039 -0.00305 0.00119 -0.00188 -1.22418 D39 3.11196 0.00014 -0.00763 0.01232 0.00465 3.11661 D40 -1.27729 0.00013 -0.01741 0.01141 -0.00600 -1.28328 D41 2.96753 -0.00040 -0.00471 -0.00204 -0.00677 2.96076 D42 1.01860 0.00012 -0.00930 0.00908 -0.00024 1.01836 D43 3.03073 0.00017 -0.00835 0.00569 -0.00265 3.02809 D44 0.99236 -0.00037 0.00435 -0.00777 -0.00342 0.98894 D45 -0.95656 0.00016 -0.00023 0.00336 0.00311 -0.95346 D46 -0.80950 -0.00006 0.01373 -0.00856 0.00516 -0.80434 D47 -3.06063 -0.00018 0.02144 -0.02077 0.00069 -3.05994 D48 1.20573 -0.00006 0.02196 -0.01612 0.00585 1.21158 D49 1.22450 0.00020 -0.00132 -0.00097 -0.00230 1.22220 D50 -1.02663 0.00007 0.00640 -0.01317 -0.00678 -1.03341 D51 -3.04346 0.00020 0.00692 -0.00852 -0.00161 -3.04507 D52 -3.10328 -0.00018 0.00962 -0.01018 -0.00059 -3.10387 D53 0.92878 -0.00031 0.01734 -0.02238 -0.00506 0.92372 D54 -1.08805 -0.00018 0.01785 -0.01773 0.00010 -1.08795 D55 -2.79826 -0.00004 -0.18967 -0.00482 -0.19441 -2.99266 D56 -0.68887 -0.00011 -0.20372 -0.00051 -0.20411 -0.89297 D57 1.33913 -0.00034 -0.18402 -0.01109 -0.19516 1.14397 D58 -2.83467 -0.00041 -0.19807 -0.00678 -0.20486 -3.03953 D59 -0.73367 -0.00014 -0.19231 -0.00542 -0.19782 -0.93149 D60 1.37572 -0.00021 -0.20636 -0.00111 -0.20752 1.16820 D61 -1.00335 0.00006 0.02038 0.00162 0.02201 -0.98134 D62 1.06469 -0.00002 0.01306 0.00221 0.01526 1.07995 D63 -3.13325 -0.00001 0.01515 0.00032 0.01546 -3.11779 D64 1.24114 0.00010 0.01411 0.01193 0.02606 1.26720 D65 -2.97401 0.00002 0.00678 0.01253 0.01931 -2.95470 D66 -0.88876 0.00003 0.00888 0.01063 0.01951 -0.86925 D67 -3.08197 0.00007 0.01459 0.00890 0.02350 -3.05847 D68 -1.01394 -0.00001 0.00726 0.00949 0.01675 -0.99718 D69 1.07131 0.00000 0.00936 0.00760 0.01695 1.08826 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.248625 0.001800 NO RMS Displacement 0.039151 0.001200 NO Predicted change in Energy=-1.451270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013314 0.001129 -0.007392 2 6 0 0.000893 -0.004769 1.524875 3 6 0 1.422661 -0.010913 2.094410 4 6 0 2.247195 1.159821 1.545663 5 6 0 2.201070 1.279736 0.040524 6 6 0 0.820782 1.176265 -0.582974 7 6 0 0.842286 1.190225 -2.115891 8 1 0 1.225831 0.253600 -2.531302 9 1 0 -0.172938 1.304840 -2.497715 10 1 0 1.439813 2.017442 -2.506240 11 1 0 0.346244 2.109772 -0.253212 12 8 0 3.028548 0.035905 -0.497754 13 1 0 3.179561 0.081673 -1.460255 14 1 0 3.901688 -0.016321 -0.066483 15 1 0 2.770433 2.129141 -0.329752 16 1 0 1.844121 2.109671 1.914140 17 1 0 3.285333 1.130395 1.891759 18 1 0 1.912073 -0.957051 1.846325 19 1 0 1.403078 0.055681 3.183888 20 1 0 -0.534741 0.878947 1.889291 21 1 0 -0.549499 -0.876199 1.887341 22 1 0 0.434723 -0.939444 -0.376707 23 1 0 -1.005861 0.060652 -0.395899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532329 0.000000 3 C 2.530608 1.531611 0.000000 4 C 2.957156 2.530331 1.533492 0.000000 5 C 2.534445 2.948565 2.547576 1.510613 0.000000 6 C 1.537610 2.551488 2.989989 2.562425 1.518108 7 C 2.558694 3.923154 4.416583 3.921948 2.550379 8 H 2.811416 4.244974 4.637447 4.299542 2.935700 9 H 2.817101 4.233973 5.036343 4.714550 3.475515 10 H 3.513497 4.733891 5.027972 4.219633 2.758574 11 H 2.148871 2.784267 3.341752 2.784236 2.053197 12 O 3.055046 3.641344 3.049653 2.459523 1.587948 13 H 3.484598 4.361468 3.966221 3.326748 2.155257 14 H 3.888863 4.212928 3.288626 2.592234 2.140868 15 H 3.497722 3.957723 3.503268 2.174981 1.087551 16 H 3.389703 2.831938 2.169563 1.095654 2.080058 17 H 3.948180 3.494388 2.193900 1.094705 2.150582 18 H 2.821287 2.159347 1.093730 2.164220 2.889231 19 H 3.481190 2.173039 1.091687 2.148357 3.466387 20 H 2.160633 1.095745 2.159942 2.817115 3.326144 21 H 2.162516 1.092567 2.163565 3.476150 3.952775 22 H 1.094832 2.162832 2.818618 3.374533 2.866849 23 H 1.092336 2.169610 3.479149 3.944643 3.458473 6 7 8 9 10 6 C 0.000000 7 C 1.533132 0.000000 8 H 2.193480 1.094047 0.000000 9 H 2.161075 1.090691 1.750083 0.000000 10 H 2.188545 1.092565 1.776950 1.763190 0.000000 11 H 1.097891 2.135696 3.067367 2.440340 2.506103 12 O 2.486345 2.954753 2.726260 3.982406 3.237991 13 H 2.744374 2.668633 2.234672 3.716411 2.804997 14 H 3.343801 3.875018 3.648067 4.925336 4.018636 15 H 2.184773 2.790987 3.278760 3.747396 2.553455 16 H 2.855529 4.253258 4.856874 4.917391 4.439789 17 H 3.492910 4.693967 4.957195 5.590846 4.851309 18 H 3.412249 4.631889 4.593498 5.322979 5.292964 19 H 3.972911 5.448792 5.721361 6.027008 6.018921 20 H 2.835126 4.246715 4.799199 4.422455 4.951336 21 H 3.491810 4.715194 4.894145 4.911970 5.624418 22 H 2.160511 2.779633 2.586790 3.147179 3.779985 23 H 2.148537 2.765855 3.094773 2.580580 3.776756 11 12 13 14 15 11 H 0.000000 12 O 3.399335 0.000000 13 H 3.687522 0.975349 0.000000 14 H 4.146844 0.975241 1.572790 0.000000 15 H 2.425475 2.115770 2.374352 2.439684 0.000000 16 H 2.634586 3.394202 4.157248 3.560378 2.427650 17 H 3.768066 2.640761 3.513830 2.351503 2.489524 18 H 4.033023 2.779782 3.690386 2.915884 3.872554 19 H 4.141236 4.024554 4.972386 4.100384 4.302855 20 H 2.623239 4.371011 5.064695 4.930361 4.172687 21 H 3.781580 4.395798 5.101942 4.936587 4.996952 22 H 3.052997 2.773786 3.122642 3.601144 3.856677 23 H 2.459154 4.035771 4.318686 4.919194 4.306207 16 17 18 19 20 16 H 0.000000 17 H 1.742577 0.000000 18 H 3.068224 2.499067 0.000000 19 H 2.454720 2.523388 1.753218 0.000000 20 H 2.678485 3.828341 3.059351 2.471616 0.000000 21 H 3.826951 4.328092 2.463241 2.522299 1.755210 22 H 4.065892 4.190006 2.669222 3.821756 3.062867 23 H 4.202041 4.979164 3.818066 4.314845 2.472581 21 22 23 21 H 0.000000 22 H 2.469536 0.000000 23 H 2.509810 1.753808 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.012932 -1.425164 -0.445860 2 6 0 1.484130 -1.323794 -0.135120 3 6 0 1.970877 0.126887 -0.201706 4 6 0 1.145285 1.033855 0.718841 5 6 0 -0.346694 0.889240 0.531663 6 6 0 -0.864804 -0.536617 0.475576 7 6 0 -2.364667 -0.628134 0.171394 8 1 0 -2.589512 -0.383760 -0.871039 9 1 0 -2.711453 -1.649829 0.331039 10 1 0 -2.951304 0.027308 0.819429 11 1 0 -0.718371 -0.877898 1.508750 12 8 0 -0.647960 1.530012 -0.889685 13 1 0 -1.604388 1.612948 -1.061945 14 1 0 -0.259183 2.421573 -0.960856 15 1 0 -0.917076 1.520752 1.208880 16 1 0 1.322481 0.768105 1.766904 17 1 0 1.437932 2.085111 0.631676 18 1 0 1.906100 0.487590 -1.232212 19 1 0 3.020779 0.196222 0.089291 20 1 0 1.678005 -1.728596 0.864482 21 1 0 2.050644 -1.939552 -0.837693 22 1 0 -0.193829 -1.140271 -1.487382 23 1 0 -0.354312 -2.457429 -0.340569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6295294 1.8813205 1.3605115 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.6226950776 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.001537 -0.000416 0.001122 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6714048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1255 297. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 354. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1453 225. Error on total polarization charges = 0.01058 SCF Done: E(RB3LYP) = -350.928421554 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158344 0.000324274 0.000217596 2 6 -0.000011395 0.000046642 0.000143289 3 6 -0.000095038 0.000554438 -0.000281210 4 6 0.000089071 0.000894550 0.000367685 5 6 -0.000008482 -0.001449779 0.000126919 6 6 0.000197466 0.000572983 -0.000288180 7 6 -0.000136137 0.000156401 0.000208368 8 1 0.000101207 0.000042876 -0.000064374 9 1 -0.000036061 -0.000026565 0.000086191 10 1 0.000119482 -0.000129074 0.000162131 11 1 -0.000007785 -0.000081958 0.000117541 12 8 0.000125776 0.000862211 0.000230120 13 1 -0.000654557 0.000012838 -0.000341258 14 1 0.000676693 -0.000275015 -0.000049591 15 1 0.000058621 -0.000053134 -0.000572155 16 1 -0.000096276 -0.000145986 -0.000028590 17 1 -0.000498747 -0.000323043 -0.000008207 18 1 0.000231445 -0.000286233 0.000214380 19 1 -0.000053387 -0.000255873 0.000020015 20 1 0.000012368 0.000016322 -0.000045999 21 1 0.000056947 0.000021258 -0.000040401 22 1 -0.000241809 -0.000331719 -0.000093913 23 1 0.000012254 -0.000146413 -0.000080359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449779 RMS 0.000326874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732469 RMS 0.000197888 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.86D-04 DEPred=-1.45D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 1.4270D+00 1.4897D+00 Trust test= 1.28D+00 RLast= 4.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00018 0.00370 0.00506 0.00571 0.00739 Eigenvalues --- 0.01916 0.02044 0.03256 0.03507 0.03651 Eigenvalues --- 0.03813 0.04085 0.04567 0.04818 0.04866 Eigenvalues --- 0.05084 0.05349 0.05592 0.05638 0.05724 Eigenvalues --- 0.06532 0.06601 0.07363 0.08105 0.08117 Eigenvalues --- 0.08275 0.08451 0.08871 0.10056 0.12173 Eigenvalues --- 0.13574 0.15032 0.15971 0.16000 0.16004 Eigenvalues --- 0.16100 0.17556 0.17669 0.19676 0.21678 Eigenvalues --- 0.24934 0.27392 0.27867 0.28242 0.28854 Eigenvalues --- 0.29742 0.30492 0.32478 0.33914 0.34000 Eigenvalues --- 0.34093 0.34194 0.34272 0.34543 0.34559 Eigenvalues --- 0.34564 0.34623 0.34648 0.34705 0.35036 Eigenvalues --- 0.36160 0.52346 0.52815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.09910808D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28292 0.87627 -1.13127 -0.02792 Iteration 1 RMS(Cart)= 0.03952137 RMS(Int)= 0.00740298 Iteration 2 RMS(Cart)= 0.00724791 RMS(Int)= 0.00013883 Iteration 3 RMS(Cart)= 0.00013496 RMS(Int)= 0.00001807 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89568 -0.00010 0.00087 -0.00061 0.00025 2.89593 R2 2.90566 0.00007 -0.00006 0.00042 0.00036 2.90602 R3 2.06893 0.00024 -0.00150 0.00155 0.00005 2.06898 R4 2.06422 0.00001 -0.00032 0.00005 -0.00027 2.06394 R5 2.89433 -0.00009 0.00090 0.00024 0.00115 2.89548 R6 2.07066 -0.00002 0.00000 -0.00004 -0.00004 2.07062 R7 2.06465 -0.00005 0.00040 -0.00034 0.00005 2.06471 R8 2.89788 -0.00001 -0.00016 -0.00068 -0.00084 2.89704 R9 2.06685 0.00030 -0.00238 0.00158 -0.00080 2.06605 R10 2.06299 0.00001 -0.00041 0.00023 -0.00017 2.06282 R11 2.85465 0.00038 0.00414 -0.00398 0.00017 2.85481 R12 2.07049 -0.00009 0.00116 -0.00059 0.00058 2.07106 R13 2.06869 -0.00048 0.00168 -0.00157 0.00011 2.06881 R14 2.86881 -0.00029 -0.00149 0.00058 -0.00091 2.86790 R15 3.00079 -0.00037 -0.00122 -0.00292 -0.00414 2.99665 R16 2.05517 0.00018 -0.00020 0.00059 0.00039 2.05556 R17 2.89720 -0.00038 0.00134 -0.00020 0.00114 2.89833 R18 2.07471 -0.00004 -0.00011 -0.00047 -0.00058 2.07414 R19 2.06745 0.00003 0.00181 -0.00064 0.00118 2.06863 R20 2.06111 -0.00001 0.00040 -0.00037 0.00003 2.06113 R21 2.06465 -0.00008 -0.00031 -0.00013 -0.00044 2.06420 R22 1.84314 0.00023 0.00144 -0.00045 0.00099 1.84414 R23 1.84294 0.00061 -0.00020 0.00132 0.00112 1.84406 A1 1.96224 -0.00017 0.00115 -0.00228 -0.00114 1.96109 A2 1.91466 0.00006 -0.00150 0.00134 -0.00017 1.91449 A3 1.92655 0.00002 0.00023 -0.00011 0.00013 1.92668 A4 1.90516 0.00016 -0.00310 0.00472 0.00162 1.90679 A5 1.89145 0.00009 -0.00114 0.00107 -0.00007 1.89138 A6 1.86081 -0.00016 0.00452 -0.00483 -0.00031 1.86050 A7 1.94371 0.00013 0.00020 0.00080 0.00100 1.94470 A8 1.91072 -0.00006 0.00015 -0.00065 -0.00051 1.91021 A9 1.91654 -0.00007 -0.00007 -0.00102 -0.00109 1.91544 A10 1.91064 -0.00006 0.00022 0.00014 0.00037 1.91101 A11 1.91885 0.00001 0.00043 0.00005 0.00048 1.91933 A12 1.86155 0.00004 -0.00097 0.00067 -0.00029 1.86126 A13 1.94228 -0.00006 -0.00219 0.00270 0.00048 1.94276 A14 1.91188 0.00015 0.00024 0.00041 0.00066 1.91253 A15 1.93286 -0.00011 -0.00078 -0.00075 -0.00155 1.93131 A16 1.91629 0.00001 -0.00048 -0.00206 -0.00254 1.91375 A17 1.89673 0.00016 -0.00273 0.00301 0.00028 1.89701 A18 1.86206 -0.00014 0.00631 -0.00359 0.00272 1.86478 A19 1.98311 0.00002 0.00493 -0.00608 -0.00117 1.98194 A20 1.92165 -0.00004 -0.00176 0.00394 0.00215 1.92380 A21 1.95654 -0.00025 0.00166 -0.00263 -0.00094 1.95559 A22 1.82868 -0.00000 0.00272 -0.00061 0.00211 1.83079 A23 1.92421 0.00019 -0.00065 -0.00010 -0.00076 1.92345 A24 1.83988 0.00011 -0.00784 0.00671 -0.00113 1.83875 A25 2.01703 -0.00027 0.00345 -0.00329 0.00010 2.01712 A26 1.83346 0.00070 -0.00694 0.00157 -0.00535 1.82812 A27 1.96627 0.00023 -0.00138 0.00463 0.00323 1.96950 A28 1.85582 -0.00014 -0.00320 0.00665 0.00342 1.85925 A29 1.97078 -0.00015 0.00435 -0.00687 -0.00253 1.96825 A30 1.79625 -0.00033 0.00246 -0.00142 0.00103 1.79728 A31 1.95608 0.00018 0.00068 -0.00038 0.00027 1.95635 A32 1.96992 0.00014 -0.00116 0.00334 0.00219 1.97210 A33 1.88642 -0.00011 0.00453 -0.00413 0.00041 1.88684 A34 1.97934 -0.00034 -0.00472 0.00510 0.00040 1.97975 A35 1.78408 0.00007 0.00219 -0.00260 -0.00042 1.78366 A36 1.87406 0.00005 -0.00068 -0.00268 -0.00336 1.87070 A37 1.95710 0.00012 0.00167 0.00326 0.00491 1.96202 A38 1.91551 -0.00005 0.00062 -0.00065 -0.00002 1.91549 A39 1.95174 -0.00022 0.00270 -0.00245 0.00023 1.95197 A40 1.85809 0.00003 -0.00689 0.00052 -0.00636 1.85173 A41 1.89737 -0.00004 0.00139 -0.00102 0.00034 1.89771 A42 1.88013 0.00018 0.00004 0.00037 0.00041 1.88055 A43 1.95890 -0.00061 0.00438 -0.00657 -0.00226 1.95665 A44 1.93755 0.00073 -0.01686 0.01096 -0.00596 1.93159 A45 1.87579 0.00009 -0.00384 0.00584 0.00189 1.87768 D1 -0.97339 0.00004 -0.00528 0.00708 0.00180 -0.97159 D2 1.14194 0.00000 -0.00477 0.00734 0.00257 1.14451 D3 -3.10302 -0.00002 -0.00590 0.00718 0.00128 -3.10173 D4 1.15000 0.00017 -0.00952 0.01250 0.00298 1.15299 D5 -3.01785 0.00014 -0.00901 0.01276 0.00375 -3.01410 D6 -0.97962 0.00012 -0.01014 0.01260 0.00246 -0.97716 D7 -3.08766 0.00002 -0.00477 0.00735 0.00258 -3.08509 D8 -0.97233 -0.00001 -0.00426 0.00761 0.00334 -0.96899 D9 1.06589 -0.00003 -0.00539 0.00745 0.00206 1.06795 D10 0.87900 0.00019 -0.00302 0.00335 0.00032 0.87932 D11 3.13951 -0.00000 -0.01000 0.01304 0.00303 -3.14064 D12 -1.07373 0.00007 -0.00855 0.00900 0.00045 -1.07328 D13 -1.24979 0.00011 0.00030 -0.00015 0.00015 -1.24964 D14 1.01072 -0.00008 -0.00667 0.00954 0.00287 1.01359 D15 3.08067 -0.00001 -0.00522 0.00550 0.00028 3.08095 D16 3.01326 0.00016 -0.00277 0.00247 -0.00031 3.01295 D17 -1.00942 -0.00003 -0.00975 0.01215 0.00240 -1.00701 D18 1.06053 0.00005 -0.00830 0.00812 -0.00018 1.06035 D19 0.96042 -0.00000 0.00114 -0.00209 -0.00096 0.95946 D20 -1.16185 -0.00007 0.00303 -0.00155 0.00148 -1.16037 D21 3.07223 0.00008 -0.00436 0.00304 -0.00133 3.07090 D22 -1.15496 0.00002 0.00068 -0.00189 -0.00121 -1.15617 D23 3.00596 -0.00004 0.00257 -0.00135 0.00122 3.00718 D24 0.95685 0.00010 -0.00482 0.00324 -0.00159 0.95526 D25 3.08871 0.00000 0.00147 -0.00281 -0.00135 3.08736 D26 0.96644 -0.00006 0.00336 -0.00228 0.00109 0.96753 D27 -1.08267 0.00008 -0.00403 0.00231 -0.00172 -1.08439 D28 -0.87895 -0.00004 0.00776 -0.00769 0.00006 -0.87889 D29 1.16591 -0.00006 0.01309 -0.00965 0.00344 1.16935 D30 -3.07503 -0.00011 0.00324 -0.00040 0.00283 -3.07220 D31 1.24075 0.00011 0.00627 -0.00678 -0.00051 1.24024 D32 -2.99757 0.00009 0.01160 -0.00874 0.00287 -2.99471 D33 -0.95533 0.00004 0.00175 0.00051 0.00226 -0.95307 D34 -3.01180 0.00003 0.01202 -0.01052 0.00149 -3.01030 D35 -0.96694 0.00001 0.01735 -0.01248 0.00487 -0.96206 D36 1.07531 -0.00004 0.00750 -0.00323 0.00426 1.07957 D37 0.81496 0.00017 -0.01365 0.01596 0.00229 0.81725 D38 -1.22418 0.00002 -0.00687 0.00848 0.00161 -1.22258 D39 3.11661 -0.00009 -0.00525 0.00719 0.00192 3.11852 D40 -1.28328 0.00021 -0.01600 0.01493 -0.00108 -1.28437 D41 2.96076 0.00006 -0.00921 0.00745 -0.00176 2.95899 D42 1.01836 -0.00004 -0.00760 0.00616 -0.00146 1.01690 D43 3.02809 0.00000 -0.00805 0.00755 -0.00052 3.02757 D44 0.98894 -0.00015 -0.00127 0.00007 -0.00120 0.98774 D45 -0.95346 -0.00025 0.00035 -0.00122 -0.00089 -0.95435 D46 -0.80434 -0.00026 0.01328 -0.01629 -0.00301 -0.80734 D47 -3.05994 -0.00032 0.01843 -0.02510 -0.00666 -3.06660 D48 1.21158 -0.00027 0.02005 -0.02270 -0.00264 1.20894 D49 1.22220 0.00036 0.00442 -0.01169 -0.00729 1.21491 D50 -1.03341 0.00030 0.00956 -0.02049 -0.01094 -1.04435 D51 -3.04507 0.00036 0.01118 -0.01810 -0.00692 -3.05199 D52 -3.10387 -0.00019 0.00760 -0.01291 -0.00533 -3.10920 D53 0.92372 -0.00025 0.01274 -0.02171 -0.00899 0.91473 D54 -1.08795 -0.00020 0.01436 -0.01932 -0.00497 -1.09292 D55 -2.99266 -0.00045 -0.21756 -0.00907 -0.22663 3.06389 D56 -0.89297 -0.00024 -0.23149 0.00155 -0.22989 -1.12286 D57 1.14397 -0.00043 -0.21618 -0.00947 -0.22568 0.91829 D58 -3.03953 -0.00023 -0.23011 0.00115 -0.22894 3.01472 D59 -0.93149 -0.00005 -0.22081 -0.00390 -0.22477 -1.15625 D60 1.16820 0.00016 -0.23474 0.00672 -0.22802 0.94018 D61 -0.98134 -0.00010 0.02176 -0.00299 0.01880 -0.96255 D62 1.07995 -0.00002 0.01463 -0.00072 0.01391 1.09386 D63 -3.11779 0.00003 0.01681 -0.00225 0.01457 -3.10322 D64 1.26720 -0.00002 0.01750 0.00400 0.02150 1.28870 D65 -2.95470 0.00006 0.01036 0.00627 0.01662 -2.93808 D66 -0.86925 0.00010 0.01254 0.00475 0.01727 -0.85198 D67 -3.05847 -0.00008 0.01729 0.00190 0.01920 -3.03927 D68 -0.99718 -0.00000 0.01015 0.00417 0.01432 -0.98286 D69 1.08826 0.00004 0.01233 0.00264 0.01497 1.10324 Item Value Threshold Converged? Maximum Force 0.000732 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.291437 0.001800 NO RMS Displacement 0.044942 0.001200 NO Predicted change in Energy=-2.459647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020284 -0.002662 -0.010046 2 6 0 -0.001545 -0.008363 1.522250 3 6 0 1.416694 -0.010123 2.102161 4 6 0 2.242348 1.161673 1.558637 5 6 0 2.205993 1.278773 0.052919 6 6 0 0.830288 1.174076 -0.579268 7 6 0 0.860541 1.194486 -2.112566 8 1 0 1.228421 0.254159 -2.535357 9 1 0 -0.150885 1.324779 -2.499449 10 1 0 1.471923 2.014443 -2.496059 11 1 0 0.353084 2.106713 -0.251919 12 8 0 3.038155 0.033843 -0.468886 13 1 0 3.025339 -0.034549 -1.442276 14 1 0 3.970933 0.101830 -0.190404 15 1 0 2.776629 2.127052 -0.318583 16 1 0 1.838051 2.112175 1.924995 17 1 0 3.278543 1.132505 1.910718 18 1 0 1.911649 -0.953619 1.856898 19 1 0 1.387476 0.057969 3.191239 20 1 0 -0.542837 0.873518 1.882668 21 1 0 -0.552180 -0.881480 1.880347 22 1 0 0.444029 -0.943342 -0.376484 23 1 0 -0.996325 0.056342 -0.404894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532462 0.000000 3 C 2.532081 1.532221 0.000000 4 C 2.958717 2.530882 1.533046 0.000000 5 C 2.534435 2.947689 2.546299 1.510702 0.000000 6 C 1.537801 2.550781 2.989358 2.562168 1.517625 7 C 2.561207 3.924528 4.418633 3.922779 2.550818 8 H 2.811183 4.248048 4.648857 4.314211 2.950365 9 H 2.826398 4.239532 5.041238 4.714046 3.474417 10 H 3.515143 4.733884 5.024495 4.214419 2.752700 11 H 2.149121 2.783340 3.339753 2.782181 2.052238 12 O 3.052771 3.634030 3.039959 2.452786 1.585757 13 H 3.329062 4.236877 3.892477 3.324079 2.152151 14 H 3.956144 4.327344 3.434025 2.677763 2.135279 15 H 3.496900 3.958145 3.503847 2.177468 1.087758 16 H 3.394288 2.836018 2.170963 1.095960 2.081972 17 H 3.948947 3.494490 2.192882 1.094765 2.150157 18 H 2.822598 2.160049 1.093307 2.161662 2.885229 19 H 3.481539 2.172396 1.091596 2.148106 3.465456 20 H 2.160362 1.095725 2.160731 2.818738 3.326902 21 H 2.161856 1.092596 2.164470 3.476688 3.951418 22 H 1.094859 2.162848 2.821464 3.377830 2.868222 23 H 1.092191 2.169713 3.480288 3.945404 3.458145 6 7 8 9 10 6 C 0.000000 7 C 1.533732 0.000000 8 H 2.197963 1.094670 0.000000 9 H 2.161598 1.090705 1.746425 0.000000 10 H 2.189064 1.092330 1.777481 1.763279 0.000000 11 H 1.097585 2.133467 3.067941 2.432447 2.509279 12 O 2.487366 2.964925 2.755717 3.994956 3.238100 13 H 2.650247 2.578016 2.122992 3.613002 2.778836 14 H 3.341344 3.816169 3.611563 4.880233 3.901178 15 H 2.182742 2.785578 3.289189 3.737667 2.540933 16 H 2.857787 4.254360 4.870176 4.914424 4.437265 17 H 3.492235 4.694400 4.974141 5.589948 4.843694 18 H 3.410474 4.634202 4.606239 5.331313 5.286869 19 H 3.971508 5.449741 5.732164 6.029535 6.015005 20 H 2.834949 4.246691 4.799991 4.422693 4.953203 21 H 3.490878 4.716860 4.894759 4.920491 5.624615 22 H 2.161892 2.785278 2.590370 3.163112 3.781225 23 H 2.148546 2.767574 3.086665 2.590533 3.781452 11 12 13 14 15 11 H 0.000000 12 O 3.399040 0.000000 13 H 3.625314 0.975874 0.000000 14 H 4.136686 0.975833 1.574780 0.000000 15 H 2.424547 2.114831 2.448890 2.354637 0.000000 16 H 2.635168 3.389747 4.166125 3.614635 2.432035 17 H 3.766217 2.631988 3.559311 2.440575 2.492152 18 H 4.030120 2.766471 3.601325 3.089671 3.869294 19 H 4.137953 4.015201 4.915346 4.255783 4.304614 20 H 2.622957 4.365589 4.961021 5.026654 4.175609 21 H 3.780920 4.387165 4.955377 5.070845 4.996752 22 H 3.053953 2.773611 2.936832 3.683214 3.856384 23 H 2.459335 4.035050 4.154300 4.972095 4.304704 16 17 18 19 20 16 H 0.000000 17 H 1.742118 0.000000 18 H 3.067434 2.494636 0.000000 19 H 2.454823 2.523984 1.754576 0.000000 20 H 2.684155 3.830249 3.060000 2.470544 0.000000 21 H 3.831080 4.327990 2.464997 2.522552 1.755024 22 H 4.071399 4.192244 2.672454 3.823790 3.062459 23 H 4.205772 4.979426 3.819953 4.314474 2.471107 21 22 23 21 H 0.000000 22 H 2.467701 0.000000 23 H 2.509801 1.753509 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.015519 -1.424896 -0.443195 2 6 0 1.482034 -1.325005 -0.133686 3 6 0 1.972193 0.125076 -0.202321 4 6 0 1.149000 1.035545 0.716173 5 6 0 -0.343126 0.893137 0.527759 6 6 0 -0.863996 -0.531395 0.476900 7 6 0 -2.366098 -0.621315 0.180358 8 1 0 -2.598929 -0.400286 -0.866178 9 1 0 -2.716990 -1.638301 0.359947 10 1 0 -2.947015 0.048826 0.818034 11 1 0 -0.716799 -0.869159 1.510796 12 8 0 -0.632868 1.530451 -0.895092 13 1 0 -1.567482 1.432196 -1.158100 14 1 0 -0.425589 2.484015 -0.894113 15 1 0 -0.916165 1.527194 1.200676 16 1 0 1.326560 0.775148 1.765837 17 1 0 1.443155 2.086049 0.624382 18 1 0 1.906445 0.485694 -1.232346 19 1 0 3.022010 0.190906 0.089452 20 1 0 1.675702 -1.729487 0.866065 21 1 0 2.046187 -1.943221 -0.836043 22 1 0 -0.196284 -1.144110 -1.485884 23 1 0 -0.358784 -2.455948 -0.333724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6307139 1.8812243 1.3618250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.7272493416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.34D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.002179 -0.000424 -0.000126 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6813147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1504 694. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1506 1406. Error on total polarization charges = 0.01062 SCF Done: E(RB3LYP) = -350.928402611 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166304 0.000535266 0.000324823 2 6 0.000074580 -0.000053975 0.000203173 3 6 -0.000446708 0.000850821 -0.000533032 4 6 0.000520913 0.001618223 0.000739300 5 6 0.000104593 -0.001640753 0.000599056 6 6 -0.000081053 0.000679110 -0.000517153 7 6 -0.000262239 0.000252557 0.000236452 8 1 0.000135929 -0.000194719 -0.000097588 9 1 -0.000032253 -0.000086462 0.000160247 10 1 0.000097431 -0.000149520 0.000119761 11 1 -0.000059633 -0.000113809 0.000281597 12 8 0.000837355 0.001281822 -0.000149853 13 1 0.000219076 0.000258980 -0.000199170 14 1 0.000027866 -0.001098237 -0.000191135 15 1 -0.000159581 -0.000096974 -0.000579778 16 1 -0.000288318 -0.000268460 -0.000148537 17 1 -0.000920100 -0.000455416 -0.000290127 18 1 0.000267257 -0.000416279 0.000251544 19 1 0.000009569 -0.000366186 0.000086600 20 1 0.000045394 0.000036395 -0.000059503 21 1 0.000093376 0.000024210 0.000003524 22 1 -0.000306883 -0.000383225 -0.000104098 23 1 -0.000042877 -0.000213367 -0.000136101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640753 RMS 0.000475123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667869 RMS 0.000266097 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= 1.89D-05 DEPred=-2.46D-04 R=-7.70D-02 Trust test=-7.70D-02 RLast= 5.60D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00173 0.00372 0.00509 0.00571 0.00740 Eigenvalues --- 0.01923 0.02039 0.03249 0.03541 0.03657 Eigenvalues --- 0.03809 0.04086 0.04570 0.04817 0.04851 Eigenvalues --- 0.05085 0.05318 0.05593 0.05635 0.05721 Eigenvalues --- 0.06515 0.06573 0.07325 0.08102 0.08127 Eigenvalues --- 0.08262 0.08441 0.08840 0.10075 0.12165 Eigenvalues --- 0.13579 0.15052 0.15973 0.16001 0.16032 Eigenvalues --- 0.16171 0.17445 0.17585 0.19645 0.21247 Eigenvalues --- 0.25051 0.27402 0.27901 0.28253 0.28854 Eigenvalues --- 0.29733 0.30454 0.32399 0.33914 0.33987 Eigenvalues --- 0.34079 0.34194 0.34271 0.34543 0.34559 Eigenvalues --- 0.34563 0.34623 0.34648 0.34705 0.35036 Eigenvalues --- 0.35754 0.52335 0.52716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.95043548D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.48365 0.51635 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02225783 RMS(Int)= 0.00119534 Iteration 2 RMS(Cart)= 0.00122368 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89593 -0.00013 -0.00013 -0.00005 -0.00019 2.89574 R2 2.90602 0.00012 -0.00019 0.00045 0.00026 2.90629 R3 2.06898 0.00025 -0.00003 0.00063 0.00061 2.06959 R4 2.06394 0.00008 0.00014 0.00005 0.00019 2.06413 R5 2.89548 -0.00038 -0.00060 -0.00024 -0.00084 2.89464 R6 2.07062 -0.00002 0.00002 -0.00007 -0.00005 2.07057 R7 2.06471 -0.00006 -0.00003 -0.00013 -0.00016 2.06455 R8 2.89704 -0.00003 0.00044 -0.00020 0.00024 2.89728 R9 2.06605 0.00043 0.00041 0.00090 0.00131 2.06736 R10 2.06282 0.00006 0.00009 0.00004 0.00013 2.06295 R11 2.85481 0.00030 -0.00009 0.00053 0.00045 2.85526 R12 2.07106 -0.00018 -0.00030 -0.00022 -0.00052 2.07054 R13 2.06881 -0.00095 -0.00006 -0.00172 -0.00177 2.06703 R14 2.86790 0.00034 0.00047 -0.00000 0.00047 2.86837 R15 2.99665 0.00039 0.00214 -0.00034 0.00180 2.99845 R16 2.05556 0.00004 -0.00020 0.00018 -0.00002 2.05555 R17 2.89833 -0.00044 -0.00059 -0.00090 -0.00149 2.89685 R18 2.07414 0.00002 0.00030 -0.00009 0.00021 2.07434 R19 2.06863 0.00024 -0.00061 0.00037 -0.00024 2.06839 R20 2.06113 -0.00003 -0.00001 -0.00003 -0.00004 2.06109 R21 2.06420 -0.00010 0.00023 -0.00027 -0.00004 2.06416 R22 1.84414 0.00018 -0.00051 0.00040 -0.00012 1.84402 R23 1.84406 -0.00011 -0.00058 0.00033 -0.00025 1.84381 A1 1.96109 -0.00018 0.00059 -0.00054 0.00005 1.96114 A2 1.91449 0.00010 0.00009 0.00036 0.00044 1.91494 A3 1.92668 -0.00003 -0.00007 0.00000 -0.00007 1.92662 A4 1.90679 0.00017 -0.00084 0.00250 0.00166 1.90845 A5 1.89138 0.00014 0.00004 0.00015 0.00019 1.89157 A6 1.86050 -0.00020 0.00016 -0.00256 -0.00239 1.85810 A7 1.94470 0.00025 -0.00051 0.00034 -0.00017 1.94453 A8 1.91021 -0.00009 0.00026 -0.00056 -0.00029 1.90992 A9 1.91544 -0.00005 0.00057 0.00004 0.00061 1.91605 A10 1.91101 -0.00016 -0.00019 -0.00027 -0.00046 1.91055 A11 1.91933 -0.00003 -0.00025 0.00006 -0.00019 1.91914 A12 1.86126 0.00007 0.00015 0.00037 0.00053 1.86178 A13 1.94276 -0.00006 -0.00025 0.00079 0.00054 1.94330 A14 1.91253 0.00021 -0.00034 0.00098 0.00064 1.91317 A15 1.93131 -0.00015 0.00080 -0.00079 0.00000 1.93132 A16 1.91375 0.00001 0.00131 0.00015 0.00146 1.91521 A17 1.89701 0.00018 -0.00014 0.00121 0.00107 1.89808 A18 1.86478 -0.00020 -0.00140 -0.00247 -0.00388 1.86090 A19 1.98194 0.00016 0.00061 -0.00154 -0.00093 1.98101 A20 1.92380 -0.00015 -0.00111 -0.00028 -0.00139 1.92241 A21 1.95559 -0.00025 0.00049 -0.00186 -0.00137 1.95422 A22 1.83079 0.00004 -0.00109 0.00089 -0.00020 1.83059 A23 1.92345 -0.00000 0.00039 0.00064 0.00103 1.92447 A24 1.83875 0.00024 0.00058 0.00266 0.00324 1.84199 A25 2.01712 -0.00056 -0.00005 -0.00205 -0.00211 2.01501 A26 1.82812 0.00081 0.00276 0.00696 0.00971 1.83783 A27 1.96950 0.00020 -0.00167 0.00137 -0.00030 1.96920 A28 1.85925 0.00015 -0.00177 0.00359 0.00181 1.86106 A29 1.96825 -0.00000 0.00131 -0.00405 -0.00275 1.96550 A30 1.79728 -0.00051 -0.00053 -0.00493 -0.00546 1.79182 A31 1.95635 0.00018 -0.00014 0.00038 0.00024 1.95659 A32 1.97210 -0.00011 -0.00113 0.00088 -0.00025 1.97185 A33 1.88684 -0.00014 -0.00021 -0.00186 -0.00207 1.88477 A34 1.97975 -0.00004 -0.00021 0.00073 0.00052 1.98027 A35 1.78366 -0.00002 0.00022 -0.00086 -0.00065 1.78301 A36 1.87070 0.00014 0.00174 0.00037 0.00211 1.87281 A37 1.96202 0.00005 -0.00254 0.00073 -0.00181 1.96021 A38 1.91549 -0.00020 0.00001 -0.00046 -0.00045 1.91504 A39 1.95197 -0.00010 -0.00012 -0.00084 -0.00096 1.95101 A40 1.85173 0.00008 0.00328 0.00002 0.00330 1.85503 A41 1.89771 -0.00001 -0.00017 -0.00063 -0.00081 1.89690 A42 1.88055 0.00020 -0.00021 0.00126 0.00105 1.88160 A43 1.95665 -0.00044 0.00116 -0.00169 -0.00053 1.95612 A44 1.93159 0.00167 0.00308 0.00707 0.01014 1.94173 A45 1.87768 -0.00046 -0.00097 0.00117 0.00018 1.87786 D1 -0.97159 0.00009 -0.00093 0.00261 0.00168 -0.96990 D2 1.14451 -0.00000 -0.00133 0.00213 0.00080 1.14532 D3 -3.10173 -0.00000 -0.00066 0.00228 0.00162 -3.10012 D4 1.15299 0.00026 -0.00154 0.00569 0.00415 1.15713 D5 -3.01410 0.00016 -0.00193 0.00520 0.00327 -3.01083 D6 -0.97716 0.00017 -0.00127 0.00535 0.00408 -0.97308 D7 -3.08509 0.00006 -0.00133 0.00278 0.00145 -3.08363 D8 -0.96899 -0.00003 -0.00173 0.00230 0.00057 -0.96841 D9 1.06795 -0.00003 -0.00106 0.00245 0.00139 1.06934 D10 0.87932 0.00015 -0.00016 0.00109 0.00093 0.88025 D11 -3.14064 0.00015 -0.00157 0.00322 0.00165 -3.13899 D12 -1.07328 0.00016 -0.00023 0.00299 0.00275 -1.07053 D13 -1.24964 0.00002 -0.00008 -0.00076 -0.00084 -1.25048 D14 1.01359 0.00002 -0.00148 0.00136 -0.00012 1.01347 D15 3.08095 0.00003 -0.00014 0.00113 0.00099 3.08193 D16 3.01295 0.00009 0.00016 0.00085 0.00101 3.01396 D17 -1.00701 0.00009 -0.00124 0.00298 0.00173 -1.00528 D18 1.06035 0.00010 0.00009 0.00274 0.00284 1.06318 D19 0.95946 -0.00003 0.00049 -0.00083 -0.00034 0.95912 D20 -1.16037 -0.00014 -0.00076 -0.00221 -0.00297 -1.16334 D21 3.07090 0.00006 0.00069 0.00070 0.00138 3.07228 D22 -1.15617 0.00003 0.00063 -0.00018 0.00045 -1.15573 D23 3.00718 -0.00008 -0.00063 -0.00155 -0.00218 3.00499 D24 0.95526 0.00012 0.00082 0.00135 0.00217 0.95743 D25 3.08736 0.00005 0.00070 -0.00051 0.00019 3.08755 D26 0.96753 -0.00006 -0.00056 -0.00188 -0.00244 0.96508 D27 -1.08439 0.00014 0.00089 0.00102 0.00191 -1.08248 D28 -0.87889 -0.00022 -0.00003 -0.00278 -0.00282 -0.88170 D29 1.16935 -0.00018 -0.00177 -0.00283 -0.00461 1.16474 D30 -3.07220 -0.00013 -0.00146 -0.00086 -0.00232 -3.07453 D31 1.24024 0.00001 0.00027 -0.00092 -0.00066 1.23958 D32 -2.99471 0.00005 -0.00148 -0.00098 -0.00246 -2.99717 D33 -0.95307 0.00010 -0.00117 0.00100 -0.00017 -0.95324 D34 -3.01030 -0.00012 -0.00077 -0.00311 -0.00389 -3.01419 D35 -0.96206 -0.00008 -0.00252 -0.00317 -0.00568 -0.96775 D36 1.07957 -0.00003 -0.00220 -0.00119 -0.00340 1.07617 D37 0.81725 0.00029 -0.00118 0.00517 0.00398 0.82124 D38 -1.22258 -0.00013 -0.00083 -0.00282 -0.00365 -1.22622 D39 3.11852 -0.00007 -0.00099 -0.00150 -0.00250 3.11603 D40 -1.28437 0.00036 0.00056 0.00579 0.00635 -1.27802 D41 2.95899 -0.00006 0.00091 -0.00219 -0.00128 2.95771 D42 1.01690 0.00000 0.00075 -0.00088 -0.00013 1.01677 D43 3.02757 0.00007 0.00027 0.00199 0.00225 3.02982 D44 0.98774 -0.00036 0.00062 -0.00600 -0.00538 0.98236 D45 -0.95435 -0.00029 0.00046 -0.00468 -0.00423 -0.95857 D46 -0.80734 -0.00030 0.00155 -0.00499 -0.00344 -0.81078 D47 -3.06660 -0.00027 0.00344 -0.00721 -0.00376 -3.07036 D48 1.20894 -0.00040 0.00137 -0.00746 -0.00609 1.20284 D49 1.21491 0.00050 0.00376 0.00493 0.00869 1.22360 D50 -1.04435 0.00053 0.00565 0.00272 0.00836 -1.03598 D51 -3.05199 0.00040 0.00357 0.00246 0.00603 -3.04596 D52 -3.10920 -0.00003 0.00275 -0.00086 0.00188 -3.10732 D53 0.91473 -0.00000 0.00464 -0.00308 0.00156 0.91629 D54 -1.09292 -0.00013 0.00257 -0.00334 -0.00077 -1.09369 D55 3.06389 -0.00009 0.11702 -0.00827 0.10877 -3.11052 D56 -1.12286 0.00017 0.11870 -0.00305 0.11568 -1.00718 D57 0.91829 0.00006 0.11653 -0.01136 0.10515 1.02344 D58 3.01472 0.00032 0.11821 -0.00614 0.11206 3.12678 D59 -1.15625 0.00024 0.11606 -0.00603 0.11001 -1.04624 D60 0.94018 0.00050 0.11774 -0.00081 0.11692 1.05710 D61 -0.96255 -0.00010 -0.00970 0.00124 -0.00847 -0.97101 D62 1.09386 -0.00011 -0.00718 0.00141 -0.00577 1.08809 D63 -3.10322 -0.00005 -0.00752 0.00216 -0.00537 -3.10859 D64 1.28870 0.00001 -0.01110 0.00322 -0.00788 1.28081 D65 -2.93808 0.00001 -0.00858 0.00339 -0.00519 -2.94327 D66 -0.85198 0.00007 -0.00892 0.00413 -0.00478 -0.85676 D67 -3.03927 0.00005 -0.00991 0.00277 -0.00715 -3.04642 D68 -0.98286 0.00004 -0.00739 0.00294 -0.00445 -0.98732 D69 1.10324 0.00010 -0.00773 0.00368 -0.00405 1.09919 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.146455 0.001800 NO RMS Displacement 0.022179 0.001200 NO Predicted change in Energy=-1.041023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016208 -0.002028 -0.008303 2 6 0 -0.001525 -0.006782 1.523949 3 6 0 1.417947 -0.008556 2.099660 4 6 0 2.243222 1.162263 1.553107 5 6 0 2.205421 1.274823 0.046840 6 6 0 0.827025 1.172878 -0.580518 7 6 0 0.851012 1.193253 -2.113141 8 1 0 1.222945 0.254440 -2.535425 9 1 0 -0.162531 1.320279 -2.495478 10 1 0 1.458739 2.015177 -2.498166 11 1 0 0.352547 2.105554 -0.248974 12 8 0 3.040013 0.035299 -0.486718 13 1 0 3.102840 0.027262 -1.460473 14 1 0 3.949151 0.042253 -0.132579 15 1 0 2.773522 2.123639 -0.327285 16 1 0 1.836785 2.112614 1.916654 17 1 0 3.278499 1.132605 1.904930 18 1 0 1.911793 -0.953939 1.856348 19 1 0 1.391808 0.058809 3.188931 20 1 0 -0.540884 0.876005 1.884969 21 1 0 -0.551332 -0.879245 1.884652 22 1 0 0.434877 -0.944896 -0.375910 23 1 0 -1.001473 0.058490 -0.400430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532362 0.000000 3 C 2.531486 1.531779 0.000000 4 C 2.958576 2.531088 1.533172 0.000000 5 C 2.534965 2.948724 2.545830 1.510940 0.000000 6 C 1.537940 2.550858 2.988031 2.560875 1.517876 7 C 2.560457 3.923688 4.417404 3.921809 2.550803 8 H 2.812177 4.248068 4.646634 4.310592 2.945255 9 H 2.822496 4.235895 5.037758 4.712076 3.474571 10 H 3.514176 4.732663 5.023661 4.213751 2.753673 11 H 2.147777 2.780394 3.334759 2.777040 2.052015 12 O 3.061646 3.646300 3.053256 2.462887 1.586709 13 H 3.411298 4.306392 3.938870 3.332992 2.152617 14 H 3.935155 4.284195 3.375273 2.646913 2.142898 15 H 3.496139 3.958111 3.503412 2.177460 1.087748 16 H 3.389937 2.832921 2.169857 1.095685 2.081825 17 H 3.948467 3.493122 2.191306 1.093826 2.150400 18 H 2.824235 2.160643 1.093999 2.163357 2.885813 19 H 3.481132 2.172060 1.091665 2.149055 3.466035 20 H 2.160039 1.095699 2.159990 2.818391 3.328659 21 H 2.162149 1.092514 2.163883 3.476667 3.951867 22 H 1.095180 2.163323 2.823403 3.381027 2.870661 23 H 1.092292 2.169653 3.479733 3.944955 3.458857 6 7 8 9 10 6 C 0.000000 7 C 1.532947 0.000000 8 H 2.195892 1.094545 0.000000 9 H 2.160561 1.090682 1.748472 0.000000 10 H 2.187671 1.092307 1.776846 1.763918 0.000000 11 H 1.097695 2.134450 3.067910 2.434901 2.508125 12 O 2.490020 2.962742 2.747173 3.992816 3.235162 13 H 2.695569 2.618443 2.177415 3.661390 2.780591 14 H 3.350616 3.853037 3.640177 4.911474 3.961135 15 H 2.181037 2.784052 3.282389 3.737226 2.540304 16 H 2.852821 4.249262 4.863190 4.908358 4.432048 17 H 3.491245 4.694812 4.971239 5.589231 4.845381 18 H 3.411508 4.636004 4.606773 5.330411 5.289868 19 H 3.971004 5.448981 5.730187 6.026590 6.014560 20 H 2.835125 4.245339 4.799721 4.419146 4.950564 21 H 3.491152 4.716373 4.895956 4.916769 5.623803 22 H 2.163472 2.786184 2.592868 3.159190 3.783424 23 H 2.148883 2.766364 3.089440 2.585568 3.779122 11 12 13 14 15 11 H 0.000000 12 O 3.400728 0.000000 13 H 3.653921 0.975813 0.000000 14 H 4.148050 0.975702 1.574729 0.000000 15 H 2.422309 2.111303 2.405693 2.398370 0.000000 16 H 2.625444 3.396939 4.166123 3.598311 2.431637 17 H 3.761267 2.642146 3.546628 2.406259 2.493979 18 H 4.027918 2.782343 3.658231 3.016464 3.870699 19 H 4.133815 4.028341 4.954350 4.191981 4.305395 20 H 2.619871 4.376587 5.018872 4.992600 4.175637 21 H 3.778675 4.399721 5.036327 5.017243 4.996462 22 H 3.054200 2.785641 3.039637 3.658387 3.858436 23 H 2.459020 4.042474 4.239110 4.957891 4.303578 16 17 18 19 20 16 H 0.000000 17 H 1.743300 0.000000 18 H 3.068063 2.494776 0.000000 19 H 2.456585 2.522162 1.752661 0.000000 20 H 2.680209 3.828045 3.060251 2.470511 0.000000 21 H 3.828231 4.326148 2.464420 2.521286 1.755281 22 H 4.070573 4.195762 2.676628 3.825080 3.062575 23 H 4.200478 4.978611 3.821673 4.314083 2.470531 21 22 23 21 H 0.000000 22 H 2.467197 0.000000 23 H 2.510692 1.752281 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.008502 -1.425747 -0.446998 2 6 0 1.488493 -1.320204 -0.137161 3 6 0 1.971812 0.131918 -0.201112 4 6 0 1.144519 1.036430 0.719792 5 6 0 -0.346897 0.890067 0.526932 6 6 0 -0.860897 -0.537167 0.474473 7 6 0 -2.361913 -0.634795 0.178934 8 1 0 -2.595532 -0.405740 -0.865568 9 1 0 -2.705640 -1.655235 0.352541 10 1 0 -2.945562 0.028176 0.821553 11 1 0 -0.708820 -0.875794 1.507498 12 8 0 -0.651006 1.534658 -0.890696 13 1 0 -1.602871 1.517409 -1.104856 14 1 0 -0.357402 2.464437 -0.926774 15 1 0 -0.923412 1.517686 1.202891 16 1 0 1.320298 0.769756 1.767891 17 1 0 1.436625 2.086848 0.631743 18 1 0 1.907441 0.495422 -1.230945 19 1 0 3.021771 0.201476 0.089542 20 1 0 1.683507 -1.726304 0.861643 21 1 0 2.055912 -1.933438 -0.841125 22 1 0 -0.190507 -1.146447 -1.490207 23 1 0 -0.347451 -2.458531 -0.339428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6250603 1.8805781 1.3592711 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5216307840 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001790 -0.000248 -0.001820 Ang= -0.29 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6768012. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1108 276. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1354 954. Error on total polarization charges = 0.01070 SCF Done: E(RB3LYP) = -350.928529225 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077254 0.000117995 0.000068534 2 6 0.000063222 0.000007936 0.000051582 3 6 -0.000183831 0.000199450 -0.000170376 4 6 0.000258525 0.000241953 0.000106500 5 6 0.000422897 -0.000220794 -0.000120856 6 6 0.000027816 -0.000181722 -0.000264470 7 6 -0.000195195 0.000000135 0.000108480 8 1 -0.000007434 0.000001292 0.000043432 9 1 0.000014692 -0.000001200 0.000024954 10 1 0.000017337 -0.000007191 0.000025508 11 1 0.000069601 -0.000009825 0.000140675 12 8 -0.000094637 0.000522978 0.000101424 13 1 0.000023399 0.000054842 0.000247232 14 1 -0.000068810 -0.000304360 -0.000166226 15 1 -0.000100530 0.000145534 -0.000138533 16 1 -0.000060623 -0.000119306 -0.000223820 17 1 -0.000312869 -0.000183316 0.000098931 18 1 0.000103734 -0.000093789 0.000072785 19 1 -0.000008628 -0.000109040 0.000073023 20 1 0.000005813 0.000025880 -0.000002149 21 1 0.000036277 0.000012527 0.000007227 22 1 -0.000023252 -0.000063384 -0.000034729 23 1 -0.000064760 -0.000036593 -0.000049126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522978 RMS 0.000147208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510345 RMS 0.000092977 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.27D-04 DEPred=-1.04D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.2000D+00 8.2625D-01 Trust test= 1.22D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00149 0.00370 0.00511 0.00570 0.00737 Eigenvalues --- 0.01875 0.02005 0.03226 0.03483 0.03642 Eigenvalues --- 0.03807 0.04082 0.04566 0.04785 0.04824 Eigenvalues --- 0.05097 0.05336 0.05596 0.05636 0.05725 Eigenvalues --- 0.06454 0.06973 0.07284 0.08116 0.08125 Eigenvalues --- 0.08272 0.08461 0.08775 0.10137 0.12136 Eigenvalues --- 0.13473 0.15132 0.15960 0.15981 0.16018 Eigenvalues --- 0.16188 0.16561 0.17619 0.19691 0.20592 Eigenvalues --- 0.25406 0.27367 0.27816 0.28253 0.28858 Eigenvalues --- 0.29637 0.30453 0.32388 0.33905 0.33973 Eigenvalues --- 0.34060 0.34194 0.34282 0.34540 0.34559 Eigenvalues --- 0.34571 0.34614 0.34661 0.34711 0.34876 Eigenvalues --- 0.35337 0.52560 0.52750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.58616146D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18622 -0.13661 -0.23573 0.07354 0.13006 RFO-DIIS coefs: -0.01748 Iteration 1 RMS(Cart)= 0.01247379 RMS(Int)= 0.00037512 Iteration 2 RMS(Cart)= 0.00038200 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89574 -0.00006 -0.00028 -0.00000 -0.00029 2.89546 R2 2.90629 -0.00003 -0.00011 -0.00016 -0.00027 2.90602 R3 2.06959 0.00006 0.00030 -0.00007 0.00023 2.06982 R4 2.06413 0.00008 0.00015 0.00012 0.00027 2.06441 R5 2.89464 -0.00017 -0.00047 -0.00032 -0.00078 2.89386 R6 2.07057 0.00001 0.00001 0.00002 0.00004 2.07061 R7 2.06455 -0.00002 -0.00010 0.00001 -0.00009 2.06446 R8 2.89728 0.00000 0.00021 0.00011 0.00032 2.89759 R9 2.06736 0.00011 0.00061 0.00002 0.00063 2.06799 R10 2.06295 0.00007 0.00014 0.00008 0.00022 2.06316 R11 2.85526 0.00007 -0.00037 0.00081 0.00044 2.85571 R12 2.07054 -0.00015 -0.00041 -0.00018 -0.00058 2.06996 R13 2.06703 -0.00026 -0.00069 -0.00019 -0.00088 2.06615 R14 2.86837 0.00011 0.00017 0.00037 0.00054 2.86891 R15 2.99845 -0.00036 0.00105 -0.00207 -0.00102 2.99742 R16 2.05555 0.00011 0.00011 0.00011 0.00022 2.05576 R17 2.89685 -0.00021 -0.00076 -0.00028 -0.00103 2.89582 R18 2.07434 0.00000 0.00013 -0.00000 0.00013 2.07447 R19 2.06839 -0.00002 -0.00030 -0.00011 -0.00041 2.06798 R20 2.06109 -0.00002 -0.00010 0.00006 -0.00005 2.06104 R21 2.06416 -0.00000 0.00009 -0.00003 0.00006 2.06422 R22 1.84402 -0.00025 -0.00031 -0.00041 -0.00072 1.84330 R23 1.84381 -0.00012 0.00001 -0.00055 -0.00054 1.84327 A1 1.96114 -0.00004 -0.00020 0.00000 -0.00020 1.96094 A2 1.91494 0.00007 0.00032 0.00018 0.00049 1.91543 A3 1.92662 -0.00003 -0.00004 0.00006 0.00002 1.92664 A4 1.90845 0.00000 0.00054 -0.00036 0.00018 1.90863 A5 1.89157 0.00004 0.00022 -0.00011 0.00011 1.89168 A6 1.85810 -0.00003 -0.00087 0.00023 -0.00063 1.85747 A7 1.94453 0.00010 -0.00017 -0.00021 -0.00038 1.94416 A8 1.90992 -0.00005 -0.00006 0.00005 -0.00001 1.90991 A9 1.91605 -0.00001 0.00023 0.00028 0.00051 1.91657 A10 1.91055 -0.00005 -0.00005 -0.00018 -0.00023 1.91033 A11 1.91914 -0.00003 -0.00022 0.00006 -0.00016 1.91898 A12 1.86178 0.00003 0.00029 -0.00000 0.00028 1.86207 A13 1.94330 -0.00002 0.00037 0.00014 0.00051 1.94381 A14 1.91317 0.00010 0.00022 0.00022 0.00044 1.91362 A15 1.93132 -0.00007 0.00001 -0.00006 -0.00004 1.93127 A16 1.91521 -0.00004 0.00038 0.00014 0.00053 1.91574 A17 1.89808 0.00009 0.00071 -0.00019 0.00052 1.89860 A18 1.86090 -0.00006 -0.00178 -0.00028 -0.00206 1.85884 A19 1.98101 0.00007 -0.00035 0.00079 0.00045 1.98146 A20 1.92241 0.00004 -0.00030 -0.00039 -0.00070 1.92171 A21 1.95422 -0.00021 -0.00073 -0.00088 -0.00161 1.95261 A22 1.83059 -0.00014 -0.00093 -0.00125 -0.00218 1.82841 A23 1.92447 0.00017 0.00072 0.00178 0.00249 1.92697 A24 1.84199 0.00008 0.00173 -0.00016 0.00157 1.84357 A25 2.01501 -0.00016 -0.00129 -0.00068 -0.00197 2.01304 A26 1.83783 0.00012 0.00282 0.00055 0.00337 1.84120 A27 1.96920 0.00009 -0.00008 0.00060 0.00053 1.96973 A28 1.86106 -0.00005 -0.00003 -0.00072 -0.00077 1.86029 A29 1.96550 0.00001 -0.00103 0.00058 -0.00046 1.96504 A30 1.79182 0.00002 0.00019 -0.00042 -0.00024 1.79159 A31 1.95659 0.00006 -0.00014 0.00069 0.00056 1.95715 A32 1.97185 -0.00014 -0.00021 -0.00031 -0.00052 1.97133 A33 1.88477 0.00001 -0.00076 -0.00023 -0.00099 1.88378 A34 1.98027 0.00011 0.00041 0.00117 0.00158 1.98185 A35 1.78301 -0.00009 -0.00030 -0.00155 -0.00185 1.78116 A36 1.87281 0.00004 0.00097 -0.00001 0.00097 1.87378 A37 1.96021 -0.00005 -0.00099 -0.00056 -0.00154 1.95866 A38 1.91504 -0.00001 -0.00015 0.00021 0.00006 1.91509 A39 1.95101 -0.00003 -0.00065 0.00033 -0.00031 1.95070 A40 1.85503 0.00003 0.00199 -0.00016 0.00183 1.85686 A41 1.89690 0.00003 -0.00029 0.00019 -0.00010 1.89680 A42 1.88160 0.00003 0.00025 -0.00001 0.00024 1.88184 A43 1.95612 -0.00013 -0.00062 0.00070 0.00009 1.95620 A44 1.94173 0.00051 0.00514 0.00024 0.00538 1.94711 A45 1.87786 -0.00015 0.00045 -0.00097 -0.00051 1.87735 D1 -0.96990 0.00003 0.00043 -0.00046 -0.00003 -0.96994 D2 1.14532 -0.00000 0.00021 -0.00078 -0.00057 1.14475 D3 -3.10012 -0.00000 0.00066 -0.00059 0.00007 -3.10005 D4 1.15713 0.00005 0.00121 -0.00080 0.00041 1.15754 D5 -3.01083 0.00002 0.00099 -0.00112 -0.00013 -3.01096 D6 -0.97308 0.00002 0.00143 -0.00093 0.00051 -0.97257 D7 -3.08363 0.00003 0.00032 -0.00037 -0.00005 -3.08369 D8 -0.96841 0.00000 0.00010 -0.00069 -0.00059 -0.96900 D9 1.06934 0.00000 0.00054 -0.00050 0.00005 1.06939 D10 0.88025 0.00002 0.00169 0.00023 0.00192 0.88217 D11 -3.13899 0.00011 0.00196 0.00221 0.00417 -3.13481 D12 -1.07053 0.00009 0.00254 0.00187 0.00441 -1.06612 D13 -1.25048 -0.00004 0.00104 0.00026 0.00130 -1.24917 D14 1.01347 0.00005 0.00132 0.00224 0.00356 1.01703 D15 3.08193 0.00003 0.00189 0.00190 0.00379 3.08573 D16 3.01396 -0.00002 0.00166 0.00024 0.00189 3.01585 D17 -1.00528 0.00007 0.00193 0.00222 0.00415 -1.00113 D18 1.06318 0.00005 0.00251 0.00187 0.00438 1.06757 D19 0.95912 -0.00004 -0.00067 0.00002 -0.00065 0.95847 D20 -1.16334 -0.00005 -0.00154 -0.00041 -0.00195 -1.16530 D21 3.07228 0.00000 0.00050 -0.00017 0.00032 3.07260 D22 -1.15573 -0.00002 -0.00045 0.00021 -0.00024 -1.15597 D23 3.00499 -0.00002 -0.00132 -0.00022 -0.00154 3.00345 D24 0.95743 0.00003 0.00072 0.00002 0.00073 0.95816 D25 3.08755 -0.00000 -0.00064 0.00028 -0.00036 3.08719 D26 0.96508 -0.00001 -0.00152 -0.00015 -0.00166 0.96342 D27 -1.08248 0.00004 0.00052 0.00009 0.00061 -1.08187 D28 -0.88170 -0.00000 -0.00092 0.00062 -0.00031 -0.88201 D29 1.16474 -0.00011 -0.00252 -0.00072 -0.00324 1.16150 D30 -3.07453 -0.00011 -0.00101 -0.00171 -0.00273 -3.07725 D31 1.23958 0.00009 -0.00014 0.00110 0.00095 1.24053 D32 -2.99717 -0.00002 -0.00174 -0.00024 -0.00198 -2.99915 D33 -0.95324 -0.00002 -0.00023 -0.00124 -0.00147 -0.95472 D34 -3.01419 0.00004 -0.00166 0.00073 -0.00093 -3.01512 D35 -0.96775 -0.00006 -0.00326 -0.00061 -0.00386 -0.97161 D36 1.07617 -0.00006 -0.00175 -0.00160 -0.00335 1.07282 D37 0.82124 0.00001 0.00225 -0.00170 0.00055 0.82179 D38 -1.22622 0.00009 0.00113 -0.00081 0.00031 -1.22591 D39 3.11603 -0.00005 -0.00063 -0.00090 -0.00153 3.11449 D40 -1.27802 0.00002 0.00342 -0.00085 0.00258 -1.27544 D41 2.95771 0.00009 0.00230 0.00005 0.00235 2.96006 D42 1.01677 -0.00004 0.00054 -0.00004 0.00050 1.01727 D43 3.02982 -0.00008 0.00159 -0.00082 0.00077 3.03059 D44 0.98236 -0.00001 0.00047 0.00007 0.00054 0.98290 D45 -0.95857 -0.00014 -0.00129 -0.00001 -0.00131 -0.95988 D46 -0.81078 -0.00003 -0.00285 0.00125 -0.00159 -0.81237 D47 -3.07036 0.00000 -0.00280 0.00003 -0.00277 -3.07313 D48 1.20284 -0.00004 -0.00395 0.00042 -0.00353 1.19932 D49 1.22360 -0.00001 -0.00011 0.00106 0.00095 1.22455 D50 -1.03598 0.00002 -0.00006 -0.00016 -0.00022 -1.03620 D51 -3.04596 -0.00002 -0.00121 0.00023 -0.00098 -3.04694 D52 -3.10732 -0.00001 -0.00041 0.00043 0.00001 -3.10730 D53 0.91629 0.00003 -0.00037 -0.00079 -0.00116 0.91512 D54 -1.09369 -0.00002 -0.00152 -0.00040 -0.00192 -1.09561 D55 -3.11052 -0.00010 0.06010 -0.00008 0.06004 -3.05049 D56 -1.00718 -0.00003 0.06387 -0.00067 0.06322 -0.94395 D57 1.02344 0.00005 0.06016 0.00078 0.06094 1.08438 D58 3.12678 0.00012 0.06394 0.00020 0.06413 -3.09228 D59 -1.04624 0.00005 0.06127 0.00062 0.06188 -0.98436 D60 1.05710 0.00012 0.06505 0.00004 0.06507 1.12217 D61 -0.97101 -0.00003 -0.00575 0.00157 -0.00418 -0.97519 D62 1.08809 -0.00003 -0.00398 0.00116 -0.00282 1.08527 D63 -3.10859 -0.00002 -0.00418 0.00149 -0.00268 -3.11127 D64 1.28081 0.00003 -0.00576 0.00332 -0.00244 1.27838 D65 -2.94327 0.00003 -0.00399 0.00290 -0.00108 -2.94435 D66 -0.85676 0.00004 -0.00418 0.00324 -0.00094 -0.85771 D67 -3.04642 0.00000 -0.00533 0.00204 -0.00328 -3.04970 D68 -0.98732 0.00000 -0.00356 0.00163 -0.00193 -0.98924 D69 1.09919 0.00002 -0.00375 0.00196 -0.00179 1.09740 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.080466 0.001800 NO RMS Displacement 0.012468 0.001200 NO Predicted change in Energy=-1.006244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016124 -0.002675 -0.008243 2 6 0 -0.000686 -0.006251 1.523869 3 6 0 1.418963 -0.007159 2.098041 4 6 0 2.244343 1.162846 1.549435 5 6 0 2.206289 1.273894 0.042827 6 6 0 0.826202 1.172043 -0.581514 7 6 0 0.844124 1.194170 -2.113649 8 1 0 1.217311 0.256492 -2.536791 9 1 0 -0.171071 1.320000 -2.491907 10 1 0 1.449225 2.017533 -2.499824 11 1 0 0.353451 2.104251 -0.245991 12 8 0 3.038870 0.035331 -0.494475 13 1 0 3.145420 0.057848 -1.463811 14 1 0 3.930860 0.005146 -0.100922 15 1 0 2.773198 2.123012 -0.332747 16 1 0 1.836050 2.113288 1.909721 17 1 0 3.278353 1.133342 1.903538 18 1 0 1.912710 -0.953522 1.856848 19 1 0 1.393808 0.060719 3.187418 20 1 0 -0.539629 0.876961 1.884532 21 1 0 -0.549814 -0.878454 1.886092 22 1 0 0.434444 -0.945810 -0.375924 23 1 0 -1.001940 0.057193 -0.399880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532209 0.000000 3 C 2.530694 1.531365 0.000000 4 C 2.958000 2.531324 1.533340 0.000000 5 C 2.535559 2.950084 2.546544 1.511174 0.000000 6 C 1.537799 2.550443 2.986954 2.559717 1.518162 7 C 2.559445 3.922532 4.417235 3.921706 2.551908 8 H 2.811329 4.247530 4.646702 4.309700 2.944081 9 H 2.820123 4.232544 5.035591 4.710771 3.475462 10 H 3.513260 4.731602 5.024008 4.214167 2.755217 11 H 2.146963 2.777056 3.329843 2.772232 2.050833 12 O 3.061840 3.648883 3.057294 2.465792 1.586167 13 H 3.451787 4.339162 3.958746 3.333558 2.151904 14 H 3.915841 4.254072 3.338445 2.628361 2.145817 15 H 3.496471 3.959195 3.504328 2.178122 1.087862 16 H 3.386446 2.831065 2.169268 1.095377 2.080133 17 H 3.948111 3.492123 2.189956 1.093360 2.152051 18 H 2.824839 2.160852 1.094332 2.164138 2.887601 19 H 3.480558 2.171749 1.091779 2.149671 3.467041 20 H 2.159912 1.095719 2.159476 2.818603 3.330090 21 H 2.162355 1.092467 2.163368 3.476716 3.953015 22 H 1.095301 2.163637 2.823269 3.380706 2.870866 23 H 1.092436 2.169642 3.479155 3.944699 3.459636 6 7 8 9 10 6 C 0.000000 7 C 1.532400 0.000000 8 H 2.194153 1.094330 0.000000 9 H 2.160103 1.090657 1.749477 0.000000 10 H 2.186990 1.092339 1.776631 1.764078 0.000000 11 H 1.097762 2.134749 3.067284 2.436044 2.507589 12 O 2.489095 2.963367 2.745550 3.992973 3.236901 13 H 2.720046 2.647543 2.215480 3.694472 2.791195 14 H 3.351346 3.872052 3.655131 4.926610 3.995366 15 H 2.181060 2.784904 3.280624 3.738385 2.541704 16 H 2.848155 4.244550 4.858189 4.902261 4.427515 17 H 3.491422 4.697549 4.973257 5.590465 4.849444 18 H 3.412350 4.638890 4.609964 5.331295 5.293635 19 H 3.970147 5.448686 5.730274 6.024065 6.014725 20 H 2.834422 4.242741 4.797907 4.414220 4.947628 21 H 3.490993 4.715587 4.896195 4.913606 5.623092 22 H 2.163571 2.786941 2.593791 3.158786 3.784460 23 H 2.148949 2.763634 3.087261 2.581008 3.776362 11 12 13 14 15 11 H 0.000000 12 O 3.399066 0.000000 13 H 3.669597 0.975434 0.000000 14 H 4.150318 0.975418 1.573899 0.000000 15 H 2.421375 2.110723 2.383853 2.424723 0.000000 16 H 2.616347 3.397770 4.161730 3.588200 2.430433 17 H 3.757419 2.648291 3.537427 2.390909 2.497118 18 H 4.025319 2.788330 3.683641 2.970662 3.872961 19 H 4.128760 4.032767 4.970119 4.153661 4.306662 20 H 2.615905 4.378776 5.045982 4.968638 4.176577 21 H 3.776003 4.402358 5.074767 4.980503 4.997445 22 H 3.053902 2.785629 3.088724 3.633850 3.858666 23 H 2.459922 4.041976 4.281652 4.942124 4.303927 16 17 18 19 20 16 H 0.000000 17 H 1.743724 0.000000 18 H 3.068224 2.494426 0.000000 19 H 2.457871 2.519996 1.751674 0.000000 20 H 2.678244 3.826629 3.060294 2.470211 0.000000 21 H 3.826673 4.324638 2.463841 2.520547 1.755445 22 H 4.067770 4.196027 2.677798 3.825034 3.062838 23 H 4.197138 4.978427 3.822244 4.313737 2.470686 21 22 23 21 H 0.000000 22 H 2.467796 0.000000 23 H 2.511080 1.752081 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.008376 -1.424619 -0.449688 2 6 0 1.488178 -1.320541 -0.137988 3 6 0 1.971770 0.131186 -0.198880 4 6 0 1.143422 1.035174 0.721868 5 6 0 -0.348096 0.890668 0.526578 6 6 0 -0.860962 -0.537218 0.472508 7 6 0 -2.361537 -0.638141 0.178676 8 1 0 -2.595510 -0.405798 -0.864795 9 1 0 -2.702384 -1.659845 0.350365 10 1 0 -2.945884 0.022044 0.823579 11 1 0 -0.705930 -0.875731 1.505202 12 8 0 -0.654433 1.535758 -0.889735 13 1 0 -1.610762 1.567176 -1.079257 14 1 0 -0.312301 2.447212 -0.950047 15 1 0 -0.925501 1.516710 1.203423 16 1 0 1.315256 0.764497 1.769273 17 1 0 1.439232 2.084283 0.636415 18 1 0 1.910645 0.496388 -1.228663 19 1 0 3.021627 0.199913 0.092768 20 1 0 1.681723 -1.728072 0.860541 21 1 0 2.056495 -1.932580 -0.842196 22 1 0 -0.189519 -1.143783 -1.492762 23 1 0 -0.348117 -2.457533 -0.344416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6235340 1.8805585 1.3588652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.4911870462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000675 0.000176 0.000166 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6732012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 1251 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1201 596. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.928515491 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019080 -0.000041439 -0.000020515 2 6 0.000019819 -0.000014649 -0.000006337 3 6 -0.000003507 -0.000076802 -0.000004350 4 6 -0.000052547 -0.000084392 -0.000127471 5 6 0.000350553 -0.000177190 -0.000280311 6 6 -0.000070970 -0.000031566 0.000022947 7 6 0.000053746 -0.000088934 0.000053645 8 1 0.000105309 0.000059879 0.000021275 9 1 0.000006878 0.000031953 0.000009679 10 1 0.000044038 0.000008883 -0.000016812 11 1 -0.000018523 0.000040976 0.000014015 12 8 -0.000529040 0.000082000 0.000269621 13 1 -0.000372956 -0.000020761 -0.000054242 14 1 0.000332536 0.000072211 -0.000036504 15 1 -0.000039668 0.000087698 0.000066755 16 1 0.000019200 0.000026370 -0.000020385 17 1 0.000089934 -0.000009081 0.000095318 18 1 0.000022729 0.000038430 -0.000015041 19 1 0.000013932 0.000037894 0.000012802 20 1 -0.000010036 0.000002581 -0.000000811 21 1 -0.000004131 0.000001275 0.000005628 22 1 0.000021838 0.000027643 0.000014222 23 1 0.000001789 0.000027023 -0.000003129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529040 RMS 0.000118372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486724 RMS 0.000101553 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= 1.37D-05 DEPred=-1.01D-06 R=-1.36D+01 Trust test=-1.36D+01 RLast= 1.54D-01 DXMaxT set to 4.13D-01 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00232 0.00387 0.00511 0.00570 0.00702 Eigenvalues --- 0.01899 0.02005 0.03263 0.03361 0.03600 Eigenvalues --- 0.03693 0.04082 0.04547 0.04604 0.04820 Eigenvalues --- 0.05062 0.05362 0.05596 0.05637 0.05725 Eigenvalues --- 0.06302 0.07032 0.07544 0.08121 0.08146 Eigenvalues --- 0.08276 0.08477 0.08701 0.10192 0.11934 Eigenvalues --- 0.12949 0.14435 0.15437 0.15990 0.16054 Eigenvalues --- 0.16161 0.16309 0.17651 0.19790 0.20513 Eigenvalues --- 0.25508 0.27498 0.27900 0.28263 0.28860 Eigenvalues --- 0.29564 0.30525 0.32350 0.33912 0.33939 Eigenvalues --- 0.34074 0.34194 0.34274 0.34546 0.34551 Eigenvalues --- 0.34561 0.34588 0.34645 0.34685 0.34730 Eigenvalues --- 0.35256 0.52569 0.52876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.51888117D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32443 0.60524 0.00000 0.07034 0.00000 En-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00982455 RMS(Int)= 0.00023052 Iteration 2 RMS(Cart)= 0.00023497 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89546 0.00001 0.00019 -0.00015 0.00004 2.89550 R2 2.90602 -0.00005 0.00014 -0.00006 0.00008 2.90610 R3 2.06982 -0.00001 -0.00020 0.00029 0.00009 2.06991 R4 2.06441 -0.00000 -0.00018 0.00019 0.00001 2.06441 R5 2.89386 0.00006 0.00051 -0.00042 0.00008 2.89394 R6 2.07061 0.00000 -0.00002 0.00001 -0.00001 2.07060 R7 2.06446 0.00001 0.00007 -0.00007 -0.00000 2.06446 R8 2.89759 0.00002 -0.00017 -0.00005 -0.00022 2.89737 R9 2.06799 -0.00002 -0.00046 0.00045 -0.00001 2.06798 R10 2.06316 0.00002 -0.00014 0.00019 0.00005 2.06321 R11 2.85571 -0.00007 -0.00034 0.00024 -0.00010 2.85561 R12 2.06996 0.00002 0.00039 -0.00036 0.00003 2.06999 R13 2.06615 0.00011 0.00071 -0.00099 -0.00028 2.06587 R14 2.86891 -0.00026 -0.00033 0.00022 -0.00012 2.86879 R15 2.99742 -0.00049 0.00086 -0.00287 -0.00201 2.99541 R16 2.05576 0.00003 -0.00017 0.00027 0.00010 2.05586 R17 2.89582 -0.00006 0.00072 -0.00073 -0.00000 2.89581 R18 2.07447 0.00004 -0.00006 0.00000 -0.00006 2.07441 R19 2.06798 -0.00002 0.00021 0.00011 0.00032 2.06830 R20 2.06104 -0.00001 0.00003 -0.00006 -0.00003 2.06101 R21 2.06422 0.00004 -0.00001 -0.00007 -0.00007 2.06415 R22 1.84330 0.00001 0.00042 -0.00031 0.00011 1.84342 R23 1.84327 0.00030 0.00030 -0.00008 0.00022 1.84349 A1 1.96094 -0.00002 0.00021 -0.00050 -0.00029 1.96065 A2 1.91543 -0.00003 -0.00035 0.00031 -0.00004 1.91538 A3 1.92664 0.00005 -0.00002 0.00020 0.00018 1.92682 A4 1.90863 0.00000 -0.00035 0.00087 0.00052 1.90914 A5 1.89168 -0.00001 -0.00008 0.00013 0.00004 1.89173 A6 1.85747 0.00001 0.00062 -0.00102 -0.00041 1.85707 A7 1.94416 -0.00008 0.00020 0.00004 0.00023 1.94439 A8 1.90991 0.00002 0.00006 -0.00029 -0.00023 1.90968 A9 1.91657 0.00002 -0.00031 0.00020 -0.00011 1.91646 A10 1.91033 0.00005 0.00016 -0.00014 0.00002 1.91034 A11 1.91898 0.00001 0.00009 -0.00001 0.00007 1.91905 A12 1.86207 -0.00002 -0.00021 0.00021 0.00000 1.86207 A13 1.94381 0.00007 -0.00041 0.00088 0.00046 1.94427 A14 1.91362 -0.00003 -0.00039 0.00070 0.00031 1.91393 A15 1.93127 0.00002 0.00014 -0.00042 -0.00028 1.93099 A16 1.91574 -0.00004 -0.00028 -0.00053 -0.00081 1.91493 A17 1.89860 -0.00004 -0.00045 0.00060 0.00016 1.89875 A18 1.85884 0.00002 0.00147 -0.00133 0.00014 1.85898 A19 1.98146 -0.00009 -0.00016 -0.00050 -0.00066 1.98080 A20 1.92171 0.00007 0.00042 0.00021 0.00063 1.92234 A21 1.95261 -0.00004 0.00125 -0.00206 -0.00080 1.95181 A22 1.82841 -0.00005 0.00134 -0.00130 0.00003 1.82844 A23 1.92697 0.00013 -0.00170 0.00215 0.00045 1.92742 A24 1.84357 -0.00002 -0.00121 0.00172 0.00051 1.84408 A25 2.01304 0.00012 0.00148 -0.00202 -0.00054 2.01250 A26 1.84120 0.00017 -0.00258 0.00257 -0.00001 1.84119 A27 1.96973 -0.00006 -0.00056 0.00160 0.00105 1.97077 A28 1.86029 -0.00040 0.00015 -0.00017 -0.00002 1.86028 A29 1.96504 -0.00001 0.00068 -0.00173 -0.00106 1.96399 A30 1.79159 0.00018 0.00047 0.00029 0.00076 1.79234 A31 1.95715 0.00002 -0.00041 0.00044 0.00003 1.95717 A32 1.97133 0.00018 0.00021 0.00029 0.00050 1.97184 A33 1.88378 -0.00004 0.00079 -0.00085 -0.00007 1.88371 A34 1.98185 -0.00029 -0.00113 0.00083 -0.00030 1.98155 A35 1.78116 0.00010 0.00133 -0.00144 -0.00011 1.78105 A36 1.87378 0.00003 -0.00056 0.00045 -0.00011 1.87366 A37 1.95866 -0.00002 0.00082 0.00012 0.00094 1.95961 A38 1.91509 0.00003 -0.00001 0.00002 0.00002 1.91511 A39 1.95070 -0.00001 0.00026 -0.00025 0.00001 1.95071 A40 1.85686 0.00005 -0.00102 -0.00005 -0.00107 1.85579 A41 1.89680 -0.00004 0.00010 -0.00034 -0.00024 1.89656 A42 1.88184 -0.00000 -0.00027 0.00054 0.00027 1.88211 A43 1.95620 -0.00027 0.00014 -0.00141 -0.00127 1.95493 A44 1.94711 0.00008 -0.00393 0.00504 0.00111 1.94823 A45 1.87735 0.00011 0.00020 0.00023 0.00043 1.87778 D1 -0.96994 -0.00001 -0.00022 0.00140 0.00118 -0.96876 D2 1.14475 0.00001 0.00015 0.00105 0.00120 1.14594 D3 -3.10005 0.00001 -0.00025 0.00125 0.00100 -3.09905 D4 1.15754 -0.00004 -0.00078 0.00238 0.00161 1.15915 D5 -3.01096 -0.00002 -0.00041 0.00203 0.00163 -3.00933 D6 -0.97257 -0.00002 -0.00080 0.00224 0.00143 -0.97114 D7 -3.08369 -0.00002 -0.00025 0.00144 0.00119 -3.08249 D8 -0.96900 0.00001 0.00012 0.00109 0.00121 -0.96779 D9 1.06939 0.00001 -0.00027 0.00129 0.00102 1.07041 D10 0.88217 0.00006 -0.00139 0.00192 0.00054 0.88271 D11 -3.13481 -0.00017 -0.00315 0.00373 0.00058 -3.13423 D12 -1.06612 -0.00005 -0.00320 0.00390 0.00069 -1.06542 D13 -1.24917 0.00010 -0.00083 0.00126 0.00042 -1.24875 D14 1.01703 -0.00012 -0.00260 0.00306 0.00047 1.01749 D15 3.08573 -0.00000 -0.00265 0.00323 0.00058 3.08631 D16 3.01585 0.00010 -0.00133 0.00193 0.00060 3.01646 D17 -1.00113 -0.00013 -0.00309 0.00374 0.00065 -1.00048 D18 1.06757 -0.00000 -0.00315 0.00391 0.00076 1.06833 D19 0.95847 -0.00000 0.00053 -0.00126 -0.00073 0.95775 D20 -1.16530 0.00003 0.00142 -0.00165 -0.00022 -1.16552 D21 3.07260 0.00001 -0.00022 -0.00019 -0.00041 3.07219 D22 -1.15597 -0.00001 0.00022 -0.00082 -0.00060 -1.15657 D23 3.00345 0.00002 0.00111 -0.00121 -0.00010 3.00335 D24 0.95816 0.00000 -0.00054 0.00025 -0.00029 0.95788 D25 3.08719 -0.00002 0.00033 -0.00098 -0.00066 3.08653 D26 0.96342 0.00001 0.00122 -0.00137 -0.00015 0.96327 D27 -1.08187 -0.00002 -0.00043 0.00009 -0.00034 -1.08221 D28 -0.88201 0.00010 0.00040 -0.00101 -0.00061 -0.88262 D29 1.16150 0.00003 0.00227 -0.00283 -0.00056 1.16094 D30 -3.07725 0.00003 0.00181 -0.00183 -0.00002 -3.07727 D31 1.24053 0.00007 -0.00056 0.00010 -0.00046 1.24007 D32 -2.99915 0.00001 0.00131 -0.00173 -0.00042 -2.99957 D33 -0.95472 0.00000 0.00085 -0.00072 0.00013 -0.95459 D34 -3.01512 0.00006 0.00080 -0.00145 -0.00066 -3.01578 D35 -0.97161 -0.00001 0.00267 -0.00328 -0.00061 -0.97222 D36 1.07282 -0.00002 0.00220 -0.00227 -0.00007 1.07275 D37 0.82179 -0.00009 -0.00081 0.00276 0.00195 0.82374 D38 -1.22591 0.00023 -0.00007 0.00235 0.00228 -1.22363 D39 3.11449 -0.00005 0.00108 -0.00017 0.00091 3.11540 D40 -1.27544 -0.00010 -0.00211 0.00364 0.00153 -1.27390 D41 2.96006 0.00022 -0.00137 0.00323 0.00186 2.96192 D42 1.01727 -0.00006 -0.00023 0.00071 0.00049 1.01776 D43 3.03059 -0.00010 -0.00064 0.00136 0.00072 3.03131 D44 0.98290 0.00021 0.00010 0.00095 0.00105 0.98395 D45 -0.95988 -0.00007 0.00124 -0.00157 -0.00032 -0.96021 D46 -0.81237 -0.00003 0.00153 -0.00375 -0.00222 -0.81460 D47 -3.07313 -0.00005 0.00260 -0.00529 -0.00268 -3.07581 D48 1.19932 -0.00001 0.00300 -0.00535 -0.00235 1.19697 D49 1.22455 -0.00002 -0.00074 -0.00182 -0.00256 1.22199 D50 -1.03620 -0.00004 0.00033 -0.00335 -0.00302 -1.03922 D51 -3.04694 -0.00000 0.00072 -0.00341 -0.00269 -3.04963 D52 -3.10730 -0.00005 0.00023 -0.00242 -0.00218 -3.10949 D53 0.91512 -0.00006 0.00131 -0.00395 -0.00264 0.91248 D54 -1.09561 -0.00003 0.00170 -0.00401 -0.00231 -1.09792 D55 -3.05049 -0.00017 -0.03227 -0.01734 -0.04961 -3.10010 D56 -0.94395 -0.00015 -0.03468 -0.01447 -0.04916 -0.99311 D57 1.08438 -0.00019 -0.03269 -0.01627 -0.04896 1.03541 D58 -3.09228 -0.00018 -0.03510 -0.01341 -0.04851 -3.14078 D59 -0.98436 -0.00009 -0.03373 -0.01439 -0.04812 -1.03248 D60 1.12217 -0.00007 -0.03614 -0.01152 -0.04767 1.07451 D61 -0.97519 -0.00001 0.00210 0.00059 0.00268 -0.97251 D62 1.08527 0.00005 0.00134 0.00061 0.00194 1.08721 D63 -3.11127 0.00006 0.00117 0.00113 0.00230 -3.10897 D64 1.27838 -0.00008 0.00069 0.00221 0.00290 1.28128 D65 -2.94435 -0.00001 -0.00007 0.00224 0.00216 -2.94219 D66 -0.85771 -0.00000 -0.00024 0.00276 0.00252 -0.85519 D67 -3.04970 -0.00009 0.00137 0.00118 0.00255 -3.04716 D68 -0.98924 -0.00003 0.00061 0.00120 0.00181 -0.98744 D69 1.09740 -0.00002 0.00044 0.00172 0.00216 1.09957 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.068418 0.001800 NO RMS Displacement 0.009834 0.001200 NO Predicted change in Energy=-2.291516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017932 -0.003542 -0.008879 2 6 0 -0.000974 -0.007422 1.523229 3 6 0 1.417794 -0.006263 2.099693 4 6 0 2.243076 1.164207 1.552261 5 6 0 2.207812 1.273389 0.045501 6 6 0 0.828492 1.171744 -0.580413 7 6 0 0.848520 1.195640 -2.112494 8 1 0 1.219817 0.257753 -2.537264 9 1 0 -0.165915 1.323743 -2.491983 10 1 0 1.455889 2.018117 -2.496879 11 1 0 0.355275 2.103572 -0.244592 12 8 0 3.039409 0.034051 -0.488386 13 1 0 3.109215 0.032476 -1.461378 14 1 0 3.945826 0.027102 -0.127794 15 1 0 2.774955 2.121948 -0.331139 16 1 0 1.833389 2.114785 1.910649 17 1 0 3.276127 1.135044 1.908725 18 1 0 1.913569 -0.951807 1.859479 19 1 0 1.390488 0.061804 3.189030 20 1 0 -0.541815 0.874957 1.883075 21 1 0 -0.549433 -0.880468 1.884429 22 1 0 0.436706 -0.946691 -0.376146 23 1 0 -0.999548 0.056055 -0.402083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532230 0.000000 3 C 2.530948 1.531409 0.000000 4 C 2.958389 2.531663 1.533223 0.000000 5 C 2.535564 2.950066 2.545848 1.511122 0.000000 6 C 1.537842 2.550247 2.986293 2.559181 1.518099 7 C 2.559904 3.922688 4.417144 3.921250 2.551600 8 H 2.811678 4.248324 4.648685 4.311953 2.945900 9 H 2.821576 4.233336 5.035925 4.710053 3.475045 10 H 3.513541 4.731440 5.022752 4.212406 2.753853 11 H 2.146926 2.776401 3.328066 2.770358 2.050671 12 O 3.059520 3.645853 3.054409 2.464881 1.585102 13 H 3.415711 4.310771 3.942541 3.333621 2.150134 14 H 3.929813 4.278352 3.369533 2.648575 2.145683 15 H 3.496103 3.959631 3.504299 2.178844 1.087916 16 H 3.386412 2.831739 2.169631 1.095391 2.080123 17 H 3.948344 3.491880 2.189167 1.093211 2.152217 18 H 2.825492 2.161111 1.094326 2.163440 2.885930 19 H 3.480633 2.171601 1.091803 2.149701 3.466660 20 H 2.159761 1.095714 2.159523 2.819348 3.331047 21 H 2.162295 1.092467 2.163460 3.476945 3.952614 22 H 1.095347 2.163658 2.824309 3.381955 2.871125 23 H 1.092441 2.169794 3.479412 3.944880 3.459681 6 7 8 9 10 6 C 0.000000 7 C 1.532398 0.000000 8 H 2.194944 1.094497 0.000000 9 H 2.160103 1.090642 1.748896 0.000000 10 H 2.186965 1.092299 1.776582 1.764207 0.000000 11 H 1.097731 2.134640 3.067707 2.435269 2.508276 12 O 2.488166 2.964289 2.749338 3.993972 3.236989 13 H 2.697355 2.624432 2.185888 3.668241 2.783616 14 H 3.351543 3.859769 3.645528 4.917019 3.971963 15 H 2.180308 2.782521 3.280345 3.735651 2.537940 16 H 2.846847 4.242696 4.858906 4.899605 4.424721 17 H 3.491142 4.697568 4.976431 5.590124 4.847930 18 H 3.411735 4.639227 4.612556 5.332692 5.292237 19 H 3.969448 5.448438 5.732188 6.024018 6.013402 20 H 2.834537 4.242692 4.798300 4.414050 4.947892 21 H 3.490802 4.715919 4.896648 4.915141 5.623075 22 H 2.164022 2.788203 2.595069 3.161454 3.785014 23 H 2.149022 2.763967 3.086303 2.582568 3.777172 11 12 13 14 15 11 H 0.000000 12 O 3.398077 0.000000 13 H 3.654339 0.975494 0.000000 14 H 4.149389 0.975534 1.574291 0.000000 15 H 2.421297 2.110444 2.398971 2.408458 0.000000 16 H 2.613429 3.396955 4.163448 3.602229 2.431504 17 H 3.755822 2.648464 3.549804 2.413181 2.498428 18 H 4.023771 2.784223 3.664215 3.006257 3.871532 19 H 4.126772 4.030273 4.957941 4.187156 4.307266 20 H 2.615575 4.376770 5.022466 4.990128 4.178360 21 H 3.775675 4.398453 5.041190 5.008001 4.997480 22 H 3.054184 2.783616 3.046113 3.650188 3.858235 23 H 2.460218 4.039939 4.243183 4.953059 4.303466 16 17 18 19 20 16 H 0.000000 17 H 1.743957 0.000000 18 H 3.068066 2.492777 0.000000 19 H 2.458689 2.519258 1.751778 0.000000 20 H 2.679465 3.826877 3.060480 2.469926 0.000000 21 H 3.827541 4.324094 2.464162 2.520547 1.755442 22 H 4.068512 4.197210 2.679397 3.825865 3.062676 23 H 4.196740 4.978498 3.823179 4.313746 2.470236 21 22 23 21 H 0.000000 22 H 2.467196 0.000000 23 H 2.511536 1.751856 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.009045 -1.424277 -0.449139 2 6 0 1.487708 -1.320574 -0.138163 3 6 0 1.971834 0.131043 -0.198547 4 6 0 1.144078 1.035546 0.722032 5 6 0 -0.347290 0.892004 0.525291 6 6 0 -0.860529 -0.535749 0.473060 7 6 0 -2.361561 -0.636100 0.181381 8 1 0 -2.597567 -0.407354 -0.862602 9 1 0 -2.703161 -1.656972 0.356391 10 1 0 -2.944445 0.026699 0.824857 11 1 0 -0.704416 -0.873256 1.505887 12 8 0 -0.651174 1.534183 -0.891681 13 1 0 -1.604038 1.525122 -1.100386 14 1 0 -0.347757 2.460108 -0.939293 15 1 0 -0.925935 1.518500 1.200743 16 1 0 1.314736 0.764873 1.769646 17 1 0 1.441208 2.084082 0.636033 18 1 0 1.910673 0.497024 -1.228044 19 1 0 3.021778 0.198971 0.093068 20 1 0 1.681469 -1.728667 0.860089 21 1 0 2.055451 -1.932542 -0.842894 22 1 0 -0.190442 -1.144485 -1.492497 23 1 0 -0.349333 -2.456932 -0.343048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6248798 1.8805324 1.3597590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5558770438 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000113 -0.000042 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6723027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1272 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1467 28. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.928537891 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002875 -0.000065718 -0.000033587 2 6 0.000021427 -0.000005331 -0.000009790 3 6 -0.000022876 -0.000101277 0.000027200 4 6 -0.000030090 -0.000067856 -0.000068360 5 6 0.000358502 -0.000122801 -0.000232883 6 6 -0.000148689 -0.000012971 0.000043226 7 6 0.000007807 -0.000039650 0.000021466 8 1 -0.000016141 0.000000154 -0.000008930 9 1 0.000013896 0.000006610 -0.000005116 10 1 -0.000005109 0.000020531 -0.000023413 11 1 -0.000028534 0.000018533 -0.000017961 12 8 -0.000237708 0.000097644 0.000113704 13 1 0.000013512 -0.000033872 -0.000012566 14 1 0.000024048 0.000003133 0.000035748 15 1 -0.000040496 0.000076870 0.000107645 16 1 0.000007791 0.000020681 0.000003535 17 1 0.000078539 0.000027864 0.000024314 18 1 -0.000022279 0.000044789 -0.000015879 19 1 0.000012687 0.000040766 0.000006052 20 1 -0.000007579 0.000004129 0.000005113 21 1 -0.000005950 0.000002325 0.000008705 22 1 0.000029988 0.000050101 0.000020902 23 1 0.000000130 0.000035345 0.000010875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358502 RMS 0.000073666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213257 RMS 0.000031541 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.24D-05 DEPred=-2.29D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 6.9479D-01 3.5975D-01 Trust test= 9.78D-01 RLast= 1.20D-01 DXMaxT set to 4.13D-01 ITU= 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00245 0.00391 0.00510 0.00565 0.00673 Eigenvalues --- 0.01917 0.02043 0.03248 0.03374 0.03580 Eigenvalues --- 0.03701 0.04081 0.04573 0.04749 0.04832 Eigenvalues --- 0.05183 0.05359 0.05598 0.05636 0.05715 Eigenvalues --- 0.06447 0.07179 0.07657 0.08123 0.08148 Eigenvalues --- 0.08307 0.08528 0.08639 0.10221 0.11862 Eigenvalues --- 0.12770 0.14455 0.15359 0.15990 0.16059 Eigenvalues --- 0.16152 0.16400 0.17660 0.19786 0.20658 Eigenvalues --- 0.25292 0.27494 0.27911 0.28266 0.28865 Eigenvalues --- 0.29560 0.30655 0.32580 0.33930 0.33992 Eigenvalues --- 0.34116 0.34195 0.34288 0.34550 0.34559 Eigenvalues --- 0.34583 0.34648 0.34661 0.34703 0.35068 Eigenvalues --- 0.35406 0.52557 0.52965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.01538033D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75106 0.09799 0.16418 0.02451 -0.13364 RFO-DIIS coefs: 0.07988 0.03256 -0.01654 Iteration 1 RMS(Cart)= 0.00331691 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89550 0.00000 -0.00008 0.00009 0.00001 2.89550 R2 2.90610 -0.00002 -0.00008 0.00001 -0.00007 2.90603 R3 2.06991 -0.00004 -0.00001 -0.00008 -0.00010 2.06981 R4 2.06441 -0.00000 0.00002 -0.00002 -0.00001 2.06441 R5 2.89394 0.00000 -0.00005 0.00001 -0.00005 2.89390 R6 2.07060 0.00001 0.00001 -0.00000 0.00001 2.07061 R7 2.06446 0.00001 -0.00001 0.00003 0.00002 2.06448 R8 2.89737 0.00003 0.00009 0.00008 0.00016 2.89753 R9 2.06798 -0.00004 0.00001 -0.00007 -0.00006 2.06791 R10 2.06321 0.00001 0.00001 -0.00000 0.00001 2.06322 R11 2.85561 -0.00002 -0.00016 0.00015 -0.00001 2.85560 R12 2.06999 0.00002 -0.00006 0.00009 0.00003 2.07002 R13 2.06587 0.00008 0.00006 0.00015 0.00021 2.06608 R14 2.86879 0.00012 -0.00006 0.00037 0.00031 2.86910 R15 2.99541 -0.00021 0.00103 -0.00116 -0.00013 2.99528 R16 2.05586 0.00000 0.00001 -0.00006 -0.00004 2.05582 R17 2.89581 0.00002 -0.00006 0.00006 0.00000 2.89581 R18 2.07441 0.00002 0.00004 0.00004 0.00009 2.07450 R19 2.06830 -0.00000 -0.00007 -0.00002 -0.00008 2.06822 R20 2.06101 -0.00001 -0.00003 0.00001 -0.00002 2.06100 R21 2.06415 0.00002 0.00005 0.00002 0.00007 2.06422 R22 1.84342 0.00001 -0.00003 0.00002 -0.00001 1.84341 R23 1.84349 0.00004 0.00006 -0.00007 -0.00001 1.84348 A1 1.96065 0.00002 0.00002 0.00013 0.00015 1.96080 A2 1.91538 -0.00001 0.00000 -0.00003 -0.00003 1.91535 A3 1.92682 -0.00000 -0.00005 0.00005 -0.00001 1.92681 A4 1.90914 -0.00002 -0.00015 -0.00021 -0.00037 1.90878 A5 1.89173 -0.00002 0.00003 -0.00012 -0.00008 1.89164 A6 1.85707 0.00002 0.00016 0.00019 0.00035 1.85741 A7 1.94439 -0.00001 -0.00008 0.00004 -0.00004 1.94435 A8 1.90968 -0.00001 0.00006 -0.00003 0.00003 1.90971 A9 1.91646 0.00001 0.00001 0.00008 0.00009 1.91654 A10 1.91034 0.00001 0.00007 -0.00006 0.00001 1.91035 A11 1.91905 -0.00001 -0.00009 0.00005 -0.00004 1.91901 A12 1.86207 -0.00000 0.00003 -0.00008 -0.00005 1.86202 A13 1.94427 0.00002 -0.00013 0.00009 -0.00005 1.94422 A14 1.91393 -0.00001 -0.00006 -0.00008 -0.00014 1.91379 A15 1.93099 0.00001 0.00003 0.00018 0.00021 1.93120 A16 1.91493 -0.00002 0.00012 0.00004 0.00015 1.91509 A17 1.89875 -0.00002 0.00008 -0.00033 -0.00024 1.89851 A18 1.85898 0.00002 -0.00003 0.00010 0.00007 1.85905 A19 1.98080 -0.00001 0.00022 0.00001 0.00023 1.98103 A20 1.92234 0.00001 -0.00012 -0.00007 -0.00019 1.92215 A21 1.95181 0.00001 0.00021 0.00007 0.00028 1.95209 A22 1.82844 -0.00000 -0.00012 0.00007 -0.00005 1.82839 A23 1.92742 -0.00000 -0.00021 0.00009 -0.00012 1.92729 A24 1.84408 -0.00001 -0.00003 -0.00018 -0.00022 1.84386 A25 2.01250 0.00000 0.00001 -0.00012 -0.00012 2.01238 A26 1.84119 -0.00007 -0.00039 0.00022 -0.00017 1.84102 A27 1.97077 -0.00004 -0.00043 -0.00025 -0.00067 1.97010 A28 1.86028 -0.00000 -0.00020 -0.00014 -0.00036 1.85992 A29 1.96399 0.00002 0.00021 0.00036 0.00056 1.96455 A30 1.79234 0.00009 0.00090 -0.00007 0.00083 1.79317 A31 1.95717 -0.00003 -0.00016 -0.00008 -0.00024 1.95693 A32 1.97184 0.00000 -0.00020 -0.00008 -0.00028 1.97156 A33 1.88371 0.00001 0.00015 0.00005 0.00020 1.88391 A34 1.98155 0.00001 -0.00015 -0.00008 -0.00023 1.98132 A35 1.78105 0.00002 0.00028 0.00021 0.00049 1.78155 A36 1.87366 -0.00001 0.00017 0.00001 0.00018 1.87384 A37 1.95961 0.00001 -0.00026 -0.00001 -0.00026 1.95934 A38 1.91511 0.00001 -0.00004 0.00003 -0.00001 1.91511 A39 1.95071 0.00002 -0.00010 0.00018 0.00008 1.95079 A40 1.85579 -0.00001 0.00042 -0.00005 0.00037 1.85616 A41 1.89656 -0.00001 0.00008 -0.00006 0.00002 1.89657 A42 1.88211 -0.00002 -0.00007 -0.00011 -0.00018 1.88192 A43 1.95493 0.00006 0.00017 0.00042 0.00059 1.95552 A44 1.94823 -0.00004 0.00010 -0.00020 -0.00009 1.94813 A45 1.87778 -0.00000 0.00005 -0.00011 -0.00006 1.87772 D1 -0.96876 -0.00001 -0.00045 0.00018 -0.00026 -0.96902 D2 1.14594 -0.00000 -0.00036 0.00010 -0.00026 1.14569 D3 -3.09905 -0.00000 -0.00029 0.00004 -0.00025 -3.09929 D4 1.15915 -0.00002 -0.00063 -0.00003 -0.00066 1.15850 D5 -3.00933 -0.00002 -0.00055 -0.00010 -0.00065 -3.00998 D6 -0.97114 -0.00002 -0.00047 -0.00017 -0.00064 -0.97177 D7 -3.08249 0.00000 -0.00046 0.00021 -0.00025 -3.08275 D8 -0.96779 0.00001 -0.00038 0.00013 -0.00025 -0.96804 D9 1.07041 0.00001 -0.00030 0.00007 -0.00024 1.07017 D10 0.88271 0.00000 0.00037 0.00002 0.00039 0.88310 D11 -3.13423 -0.00001 -0.00015 -0.00023 -0.00038 -3.13462 D12 -1.06542 -0.00001 0.00003 -0.00023 -0.00019 -1.06562 D13 -1.24875 0.00001 0.00047 0.00012 0.00059 -1.24816 D14 1.01749 0.00000 -0.00006 -0.00012 -0.00018 1.01731 D15 3.08631 -0.00001 0.00013 -0.00012 0.00001 3.08631 D16 3.01646 0.00000 0.00034 0.00008 0.00042 3.01688 D17 -1.00048 -0.00000 -0.00019 -0.00017 -0.00035 -1.00084 D18 1.06833 -0.00001 0.00000 -0.00016 -0.00016 1.06816 D19 0.95775 -0.00001 -0.00004 -0.00024 -0.00028 0.95747 D20 -1.16552 0.00000 -0.00005 -0.00029 -0.00035 -1.16586 D21 3.07219 -0.00002 0.00001 -0.00047 -0.00047 3.07173 D22 -1.15657 -0.00001 -0.00011 -0.00018 -0.00029 -1.15686 D23 3.00335 0.00001 -0.00013 -0.00023 -0.00036 3.00299 D24 0.95788 -0.00001 -0.00007 -0.00041 -0.00049 0.95739 D25 3.08653 -0.00001 -0.00014 -0.00008 -0.00022 3.08631 D26 0.96327 0.00001 -0.00016 -0.00013 -0.00029 0.96298 D27 -1.08221 -0.00001 -0.00010 -0.00031 -0.00041 -1.08262 D28 -0.88262 0.00001 0.00027 -0.00001 0.00026 -0.88236 D29 1.16094 0.00001 0.00018 0.00003 0.00021 1.16115 D30 -3.07727 0.00000 0.00020 -0.00020 0.00000 -3.07727 D31 1.24007 -0.00000 0.00018 -0.00003 0.00015 1.24022 D32 -2.99957 -0.00000 0.00010 0.00002 0.00011 -2.99945 D33 -0.95459 -0.00001 0.00011 -0.00021 -0.00010 -0.95469 D34 -3.01578 -0.00000 0.00026 -0.00007 0.00019 -3.01559 D35 -0.97222 -0.00000 0.00017 -0.00003 0.00015 -0.97208 D36 1.07275 -0.00000 0.00019 -0.00025 -0.00007 1.07269 D37 0.82374 -0.00001 -0.00023 0.00017 -0.00006 0.82368 D38 -1.22363 0.00003 0.00030 0.00026 0.00056 -1.22306 D39 3.11540 -0.00002 -0.00034 0.00033 -0.00001 3.11539 D40 -1.27390 -0.00002 -0.00013 0.00020 0.00007 -1.27383 D41 2.96192 0.00003 0.00040 0.00029 0.00069 2.96261 D42 1.01776 -0.00002 -0.00024 0.00036 0.00012 1.01788 D43 3.03131 -0.00000 0.00006 0.00034 0.00041 3.03172 D44 0.98395 0.00004 0.00060 0.00043 0.00102 0.98498 D45 -0.96021 -0.00000 -0.00005 0.00050 0.00045 -0.95975 D46 -0.81460 0.00000 0.00002 -0.00016 -0.00014 -0.81474 D47 -3.07581 0.00002 0.00058 0.00009 0.00067 -3.07515 D48 1.19697 0.00002 0.00028 -0.00002 0.00027 1.19723 D49 1.22199 -0.00008 -0.00061 -0.00005 -0.00065 1.22134 D50 -1.03922 -0.00007 -0.00005 0.00020 0.00015 -1.03907 D51 -3.04963 -0.00007 -0.00034 0.00010 -0.00025 -3.04988 D52 -3.10949 0.00003 0.00044 -0.00003 0.00040 -3.10909 D53 0.91248 0.00005 0.00099 0.00022 0.00121 0.91369 D54 -1.09792 0.00005 0.00070 0.00011 0.00081 -1.09712 D55 -3.10010 -0.00000 0.01632 0.00006 0.01640 -3.08370 D56 -0.99311 0.00001 0.01658 0.00007 0.01666 -0.97645 D57 1.03541 0.00003 0.01666 0.00015 0.01681 1.05222 D58 -3.14078 0.00004 0.01691 0.00016 0.01707 -3.12371 D59 -1.03248 -0.00003 0.01611 -0.00016 0.01594 -1.01654 D60 1.07451 -0.00002 0.01637 -0.00015 0.01621 1.09071 D61 -0.97251 0.00002 -0.00135 0.00034 -0.00101 -0.97352 D62 1.08721 0.00001 -0.00101 0.00030 -0.00071 1.08650 D63 -3.10897 0.00000 -0.00119 0.00029 -0.00090 -3.10987 D64 1.28128 -0.00001 -0.00189 0.00009 -0.00180 1.27948 D65 -2.94219 -0.00001 -0.00155 0.00005 -0.00150 -2.94369 D66 -0.85519 -0.00002 -0.00173 0.00004 -0.00169 -0.85687 D67 -3.04716 0.00001 -0.00152 0.00031 -0.00121 -3.04837 D68 -0.98744 0.00001 -0.00119 0.00027 -0.00092 -0.98835 D69 1.09957 -0.00000 -0.00137 0.00027 -0.00110 1.09847 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.020456 0.001800 NO RMS Displacement 0.003318 0.001200 NO Predicted change in Energy=-1.575673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017685 -0.003238 -0.008844 2 6 0 -0.000597 -0.007391 1.523276 3 6 0 1.418406 -0.006324 2.099098 4 6 0 2.243548 1.164111 1.551139 5 6 0 2.207506 1.273649 0.044428 6 6 0 0.827626 1.172270 -0.580696 7 6 0 0.847096 1.195597 -2.112793 8 1 0 1.219602 0.258004 -2.537041 9 1 0 -0.167608 1.322411 -2.491970 10 1 0 1.453262 2.018723 -2.497798 11 1 0 0.354341 2.104109 -0.244853 12 8 0 3.037907 0.033803 -0.489933 13 1 0 3.120040 0.039704 -1.461941 14 1 0 3.939629 0.017966 -0.118048 15 1 0 2.774749 2.122371 -0.331623 16 1 0 1.834068 2.114651 1.909917 17 1 0 3.276933 1.135174 1.906994 18 1 0 1.913818 -0.951980 1.858732 19 1 0 1.391824 0.062022 3.188440 20 1 0 -0.541302 0.874911 1.883530 21 1 0 -0.548875 -0.880496 1.884634 22 1 0 0.436919 -0.946013 -0.376393 23 1 0 -0.999971 0.056163 -0.401614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532234 0.000000 3 C 2.530899 1.531386 0.000000 4 C 2.958161 2.531675 1.533309 0.000000 5 C 2.535467 2.950215 2.546110 1.511118 0.000000 6 C 1.537804 2.550343 2.986537 2.559223 1.518263 7 C 2.559634 3.922595 4.417129 3.921156 2.551549 8 H 2.811517 4.247998 4.647922 4.310767 2.944735 9 H 2.820921 4.233021 5.035761 4.710145 3.475177 10 H 3.513417 4.731582 5.023294 4.212933 2.754438 11 H 2.147079 2.776813 3.328704 2.770972 2.051235 12 O 3.058523 3.645163 3.054091 2.464666 1.585032 13 H 3.426068 4.318809 3.946984 3.333344 2.150462 14 H 3.923522 4.268485 3.357513 2.641312 2.145551 15 H 3.496256 3.959682 3.504199 2.178355 1.087892 16 H 3.386199 2.831704 2.169585 1.095409 2.080094 17 H 3.948305 3.492119 2.189530 1.093323 2.152209 18 H 2.825468 2.160963 1.094292 2.163603 2.886412 19 H 3.480681 2.171733 1.091808 2.149602 3.466726 20 H 2.159789 1.095720 2.159514 2.819487 3.331251 21 H 2.162366 1.092475 2.163415 3.476961 3.952762 22 H 1.095296 2.163602 2.823896 3.381111 2.870360 23 H 1.092438 2.169790 3.479370 3.944770 3.459643 6 7 8 9 10 6 C 0.000000 7 C 1.532398 0.000000 8 H 2.194723 1.094452 0.000000 9 H 2.160093 1.090634 1.749098 0.000000 10 H 2.187048 1.092338 1.776589 1.764115 0.000000 11 H 1.097776 2.134807 3.067719 2.435779 2.508122 12 O 2.487909 2.963628 2.747208 3.992993 3.237674 13 H 2.704526 2.631724 2.194347 3.676266 2.787053 14 H 3.351272 3.863882 3.647971 4.920009 3.980988 15 H 2.180829 2.783401 3.279972 3.736911 2.539564 16 H 2.846781 4.242755 4.857997 4.900098 4.425174 17 H 3.491286 4.697493 4.975086 5.590242 4.848569 18 H 3.412193 4.639287 4.611813 5.332335 5.293065 19 H 3.969554 5.448375 5.731422 6.023908 6.013797 20 H 2.834572 4.242768 4.798208 4.414171 4.947992 21 H 3.490910 4.715751 4.896417 4.914552 5.623142 22 H 2.163681 2.787440 2.594349 3.160200 3.784570 23 H 2.148925 2.763711 3.086630 2.581821 3.776768 11 12 13 14 15 11 H 0.000000 12 O 3.398200 0.000000 13 H 3.659530 0.975490 0.000000 14 H 4.149984 0.975526 1.574245 0.000000 15 H 2.422032 2.111027 2.394650 2.414764 0.000000 16 H 2.613951 3.396828 4.162758 3.597516 2.430934 17 H 3.756438 2.648662 3.546039 2.405850 2.497629 18 H 4.024514 2.784164 3.669507 2.992050 3.871756 19 H 4.127226 4.029989 4.961177 4.174460 4.306782 20 H 2.615936 4.376246 5.029431 4.981909 4.178428 21 H 3.776027 4.397671 5.050472 4.996462 4.997547 22 H 3.054074 2.781739 3.057645 3.642111 3.857776 23 H 2.460248 4.038906 4.254299 4.947880 4.303792 16 17 18 19 20 16 H 0.000000 17 H 1.743916 0.000000 18 H 3.068094 2.493315 0.000000 19 H 2.458351 2.519404 1.751799 0.000000 20 H 2.679559 3.827167 3.060352 2.469930 0.000000 21 H 3.827526 4.324376 2.463866 2.520825 1.755423 22 H 4.067788 4.196531 2.679002 3.825704 3.062667 23 H 4.196704 4.978538 3.823046 4.313839 2.470346 21 22 23 21 H 0.000000 22 H 2.467453 0.000000 23 H 2.511523 1.752040 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.009801 -1.424029 -0.449286 2 6 0 1.486997 -1.321167 -0.138229 3 6 0 1.971804 0.130212 -0.198240 4 6 0 1.144111 1.034947 0.722311 5 6 0 -0.347319 0.892066 0.525587 6 6 0 -0.861061 -0.535677 0.473225 7 6 0 -2.361970 -0.635217 0.180637 8 1 0 -2.597122 -0.404634 -0.863088 9 1 0 -2.703928 -1.656233 0.354056 10 1 0 -2.945112 0.026708 0.824845 11 1 0 -0.705492 -0.873739 1.506000 12 8 0 -0.650557 1.533720 -0.891683 13 1 0 -1.604668 1.538697 -1.094729 14 1 0 -0.333149 2.454644 -0.944631 15 1 0 -0.925048 1.519007 1.201371 16 1 0 1.314636 0.763997 1.769892 17 1 0 1.441531 2.083558 0.636800 18 1 0 1.911129 0.496215 -1.227722 19 1 0 3.021638 0.197859 0.093850 20 1 0 1.680547 -1.729615 0.859924 21 1 0 2.054538 -1.933211 -0.843070 22 1 0 -0.191060 -1.143243 -1.492348 23 1 0 -0.350556 -2.456580 -0.343717 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6252406 1.8805507 1.3599217 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5622006261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.31D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000102 0.000106 0.000304 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1374 125. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1361 122. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.928536364 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002019 -0.000036428 -0.000012914 2 6 0.000006715 0.000015839 -0.000001111 3 6 0.000009958 -0.000054439 0.000019532 4 6 -0.000034140 -0.000046048 -0.000045468 5 6 0.000220898 -0.000151776 -0.000161805 6 6 -0.000060100 0.000012020 0.000021592 7 6 0.000015302 -0.000024143 0.000012978 8 1 0.000003152 0.000021431 -0.000001859 9 1 0.000001098 0.000007908 -0.000007424 10 1 0.000010520 0.000002434 -0.000004223 11 1 0.000003356 -0.000003875 -0.000015938 12 8 -0.000243151 0.000117171 0.000120851 13 1 -0.000094014 -0.000026869 -0.000011606 14 1 0.000094959 0.000037466 -0.000007690 15 1 -0.000000617 0.000033860 0.000030727 16 1 0.000017164 0.000007677 -0.000002307 17 1 0.000045191 0.000005433 0.000048436 18 1 0.000000147 0.000020123 -0.000005973 19 1 0.000000741 0.000020789 0.000000214 20 1 -0.000004868 0.000004020 0.000003161 21 1 -0.000002119 0.000003364 0.000002114 22 1 0.000007449 0.000018027 0.000008285 23 1 0.000000340 0.000016015 0.000010429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243151 RMS 0.000057870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276206 RMS 0.000032465 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= 1.53D-06 DEPred=-1.58D-06 R=-9.70D-01 Trust test=-9.70D-01 RLast= 4.08D-02 DXMaxT set to 2.07D-01 ITU= -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00243 0.00384 0.00512 0.00564 0.00656 Eigenvalues --- 0.01903 0.02027 0.03248 0.03382 0.03559 Eigenvalues --- 0.03707 0.04080 0.04550 0.04688 0.04820 Eigenvalues --- 0.05078 0.05359 0.05596 0.05634 0.05692 Eigenvalues --- 0.06390 0.07135 0.07160 0.08120 0.08123 Eigenvalues --- 0.08279 0.08480 0.08602 0.10114 0.11665 Eigenvalues --- 0.12567 0.14475 0.15315 0.15998 0.16053 Eigenvalues --- 0.16143 0.16317 0.17662 0.19827 0.20721 Eigenvalues --- 0.24194 0.27465 0.27931 0.28260 0.28861 Eigenvalues --- 0.29614 0.30447 0.32378 0.33933 0.33952 Eigenvalues --- 0.34074 0.34194 0.34287 0.34548 0.34559 Eigenvalues --- 0.34579 0.34619 0.34652 0.34709 0.34733 Eigenvalues --- 0.35285 0.52547 0.53055 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.02481198D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47151 0.21703 0.00000 0.31146 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00299076 RMS(Int)= 0.00002038 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89550 0.00000 0.00007 -0.00006 0.00001 2.89551 R2 2.90603 -0.00000 0.00010 -0.00009 0.00001 2.90604 R3 2.06981 -0.00001 -0.00005 0.00005 -0.00000 2.06981 R4 2.06441 -0.00000 -0.00009 0.00009 0.00000 2.06441 R5 2.89390 0.00002 0.00024 -0.00024 0.00000 2.89390 R6 2.07061 0.00000 -0.00001 0.00002 0.00000 2.07061 R7 2.06448 0.00000 0.00002 -0.00002 0.00000 2.06448 R8 2.89753 0.00001 -0.00012 0.00012 0.00000 2.89754 R9 2.06791 -0.00002 -0.00016 0.00013 -0.00003 2.06788 R10 2.06322 0.00000 -0.00009 0.00011 0.00002 2.06324 R11 2.85560 0.00001 -0.00010 0.00017 0.00007 2.85567 R12 2.07002 0.00000 0.00016 -0.00016 0.00000 2.07002 R13 2.06608 0.00005 0.00025 -0.00029 -0.00004 2.06604 R14 2.86910 -0.00001 -0.00030 0.00049 0.00020 2.86930 R15 2.99528 -0.00028 0.00102 -0.00234 -0.00132 2.99395 R16 2.05582 0.00002 -0.00008 0.00014 0.00006 2.05588 R17 2.89581 0.00000 0.00032 -0.00032 -0.00000 2.89581 R18 2.07450 -0.00001 -0.00007 0.00003 -0.00004 2.07446 R19 2.06822 -0.00001 0.00007 0.00001 0.00008 2.06830 R20 2.06100 -0.00000 0.00003 -0.00004 -0.00001 2.06099 R21 2.06422 0.00001 -0.00003 0.00002 -0.00001 2.06421 R22 1.84341 0.00000 0.00019 -0.00016 0.00003 1.84344 R23 1.84348 0.00009 0.00011 -0.00002 0.00009 1.84357 A1 1.96080 0.00000 0.00008 -0.00018 -0.00011 1.96069 A2 1.91535 -0.00001 -0.00012 0.00014 0.00002 1.91537 A3 1.92681 0.00001 -0.00006 0.00008 0.00002 1.92684 A4 1.90878 -0.00000 -0.00002 0.00012 0.00010 1.90888 A5 1.89164 -0.00000 -0.00000 -0.00000 -0.00001 1.89163 A6 1.85741 0.00001 0.00014 -0.00016 -0.00002 1.85739 A7 1.94435 -0.00001 0.00007 0.00004 0.00010 1.94445 A8 1.90971 -0.00000 0.00006 -0.00014 -0.00008 1.90963 A9 1.91654 0.00000 -0.00017 0.00014 -0.00003 1.91651 A10 1.91035 0.00001 0.00006 -0.00003 0.00003 1.91038 A11 1.91901 -0.00000 0.00005 -0.00006 -0.00001 1.91900 A12 1.86202 -0.00000 -0.00006 0.00005 -0.00002 1.86201 A13 1.94422 0.00002 -0.00028 0.00045 0.00018 1.94440 A14 1.91379 -0.00001 -0.00016 0.00029 0.00013 1.91392 A15 1.93120 0.00000 -0.00001 -0.00010 -0.00011 1.93109 A16 1.91509 -0.00001 0.00001 -0.00027 -0.00027 1.91482 A17 1.89851 -0.00001 -0.00008 0.00008 -0.00001 1.89850 A18 1.85905 0.00001 0.00056 -0.00050 0.00006 1.85911 A19 1.98103 -0.00002 -0.00006 -0.00005 -0.00011 1.98092 A20 1.92215 0.00002 0.00012 0.00002 0.00014 1.92229 A21 1.95209 -0.00002 0.00060 -0.00094 -0.00034 1.95175 A22 1.82839 -0.00001 0.00069 -0.00078 -0.00008 1.82831 A23 1.92729 0.00004 -0.00085 0.00119 0.00034 1.92763 A24 1.84386 -0.00001 -0.00053 0.00062 0.00009 1.84395 A25 2.01238 0.00002 0.00084 -0.00132 -0.00048 2.01190 A26 1.84102 0.00002 -0.00096 0.00089 -0.00007 1.84096 A27 1.97010 -0.00002 -0.00013 0.00033 0.00019 1.97029 A28 1.85992 -0.00008 0.00043 -0.00041 0.00002 1.85994 A29 1.96455 -0.00000 0.00017 -0.00040 -0.00022 1.96433 A30 1.79317 0.00005 -0.00060 0.00131 0.00071 1.79388 A31 1.95693 -0.00001 -0.00006 -0.00003 -0.00008 1.95685 A32 1.97156 0.00004 0.00015 -0.00004 0.00012 1.97167 A33 1.88391 -0.00000 0.00022 -0.00020 0.00002 1.88393 A34 1.98132 -0.00006 -0.00028 0.00030 0.00002 1.98134 A35 1.78155 0.00002 0.00035 -0.00032 0.00003 1.78158 A36 1.87384 -0.00000 -0.00036 0.00024 -0.00012 1.87372 A37 1.95934 0.00001 0.00033 0.00004 0.00036 1.95971 A38 1.91511 0.00002 -0.00002 0.00004 0.00002 1.91513 A39 1.95079 -0.00001 0.00005 -0.00005 0.00000 1.95079 A40 1.85616 -0.00000 -0.00043 0.00002 -0.00041 1.85575 A41 1.89657 -0.00001 0.00010 -0.00015 -0.00005 1.89653 A42 1.88192 -0.00000 -0.00006 0.00010 0.00004 1.88196 A43 1.95552 -0.00004 0.00006 -0.00024 -0.00018 1.95534 A44 1.94813 -0.00002 -0.00197 0.00239 0.00042 1.94856 A45 1.87772 0.00003 0.00006 0.00006 0.00012 1.87784 D1 -0.96902 -0.00001 -0.00022 0.00055 0.00033 -0.96869 D2 1.14569 0.00000 -0.00006 0.00044 0.00038 1.14607 D3 -3.09929 0.00000 -0.00020 0.00050 0.00030 -3.09899 D4 1.15850 -0.00002 -0.00028 0.00069 0.00040 1.15890 D5 -3.00998 -0.00000 -0.00012 0.00058 0.00046 -3.00952 D6 -0.97177 -0.00001 -0.00027 0.00064 0.00037 -0.97140 D7 -3.08275 -0.00001 -0.00022 0.00062 0.00040 -3.08235 D8 -0.96804 0.00000 -0.00006 0.00052 0.00045 -0.96758 D9 1.07017 0.00000 -0.00021 0.00057 0.00036 1.07054 D10 0.88310 0.00001 -0.00097 0.00161 0.00064 0.88374 D11 -3.13462 -0.00003 -0.00128 0.00198 0.00070 -3.13392 D12 -1.06562 -0.00001 -0.00149 0.00212 0.00064 -1.06498 D13 -1.24816 0.00002 -0.00085 0.00147 0.00062 -1.24754 D14 1.01731 -0.00002 -0.00116 0.00183 0.00067 1.01799 D15 3.08631 -0.00000 -0.00137 0.00198 0.00061 3.08693 D16 3.01688 0.00002 -0.00100 0.00160 0.00059 3.01747 D17 -1.00084 -0.00003 -0.00131 0.00196 0.00065 -1.00018 D18 1.06816 -0.00001 -0.00152 0.00211 0.00059 1.06875 D19 0.95747 -0.00000 0.00057 -0.00108 -0.00051 0.95696 D20 -1.16586 0.00001 0.00086 -0.00124 -0.00038 -1.16624 D21 3.07173 -0.00000 0.00027 -0.00075 -0.00047 3.07125 D22 -1.15686 -0.00000 0.00042 -0.00091 -0.00050 -1.15736 D23 3.00299 0.00001 0.00070 -0.00107 -0.00037 3.00262 D24 0.95739 -0.00000 0.00012 -0.00058 -0.00046 0.95693 D25 3.08631 -0.00001 0.00043 -0.00092 -0.00049 3.08582 D26 0.96298 0.00000 0.00072 -0.00108 -0.00036 0.96262 D27 -1.08262 -0.00001 0.00013 -0.00059 -0.00045 -1.08307 D28 -0.88236 0.00003 0.00015 -0.00029 -0.00014 -0.88250 D29 1.16115 0.00001 0.00107 -0.00129 -0.00022 1.16094 D30 -3.07727 -0.00000 0.00085 -0.00108 -0.00023 -3.07750 D31 1.24022 0.00002 -0.00023 0.00020 -0.00004 1.24018 D32 -2.99945 0.00000 0.00069 -0.00081 -0.00012 -2.99957 D33 -0.95469 -0.00001 0.00047 -0.00060 -0.00013 -0.95482 D34 -3.01559 0.00002 0.00040 -0.00051 -0.00011 -3.01570 D35 -0.97208 0.00000 0.00132 -0.00151 -0.00019 -0.97227 D36 1.07269 -0.00001 0.00110 -0.00130 -0.00020 1.07248 D37 0.82368 -0.00002 -0.00075 0.00165 0.00090 0.82458 D38 -1.22306 0.00006 -0.00110 0.00229 0.00118 -1.22188 D39 3.11539 -0.00001 0.00020 0.00010 0.00030 3.11569 D40 -1.27383 -0.00002 -0.00132 0.00216 0.00084 -1.27299 D41 2.96261 0.00005 -0.00168 0.00280 0.00113 2.96374 D42 1.01788 -0.00002 -0.00037 0.00061 0.00024 1.01812 D43 3.03172 -0.00002 -0.00068 0.00132 0.00064 3.03236 D44 0.98498 0.00005 -0.00104 0.00196 0.00092 0.98590 D45 -0.95975 -0.00001 0.00027 -0.00024 0.00003 -0.95972 D46 -0.81474 -0.00001 0.00126 -0.00249 -0.00122 -0.81596 D47 -3.07515 -0.00001 0.00135 -0.00268 -0.00133 -3.07648 D48 1.19723 0.00000 0.00169 -0.00291 -0.00122 1.19601 D49 1.22134 -0.00002 0.00085 -0.00241 -0.00156 1.21978 D50 -1.03907 -0.00003 0.00093 -0.00260 -0.00167 -1.04074 D51 -3.04988 -0.00001 0.00127 -0.00283 -0.00156 -3.05144 D52 -3.10909 -0.00001 0.00046 -0.00128 -0.00082 -3.10991 D53 0.91369 -0.00001 0.00055 -0.00147 -0.00093 0.91276 D54 -1.09712 0.00000 0.00089 -0.00171 -0.00082 -1.09793 D55 -3.08370 -0.00005 -0.01191 -0.00307 -0.01498 -3.09868 D56 -0.97645 -0.00005 -0.01319 -0.00146 -0.01465 -0.99110 D57 1.05222 -0.00004 -0.01261 -0.00179 -0.01440 1.03782 D58 -3.12371 -0.00004 -0.01389 -0.00018 -0.01407 -3.13778 D59 -1.01654 -0.00003 -0.01271 -0.00177 -0.01448 -1.03102 D60 1.09071 -0.00003 -0.01399 -0.00016 -0.01415 1.07656 D61 -0.97352 0.00000 0.00100 0.00039 0.00139 -0.97213 D62 1.08650 0.00002 0.00065 0.00047 0.00112 1.08761 D63 -3.10987 0.00002 0.00059 0.00059 0.00118 -3.10869 D64 1.27948 -0.00002 0.00081 0.00059 0.00140 1.28087 D65 -2.94369 -0.00000 0.00046 0.00067 0.00112 -2.94257 D66 -0.85687 -0.00000 0.00040 0.00079 0.00119 -0.85568 D67 -3.04837 -0.00002 0.00087 0.00050 0.00137 -3.04700 D68 -0.98835 -0.00000 0.00052 0.00058 0.00110 -0.98725 D69 1.09847 -0.00000 0.00046 0.00070 0.00117 1.09963 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.020626 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-1.995508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018577 -0.003698 -0.009195 2 6 0 -0.000519 -0.007932 1.522919 3 6 0 1.418118 -0.005880 2.099642 4 6 0 2.243210 1.164671 1.551853 5 6 0 2.208284 1.273387 0.045018 6 6 0 0.828412 1.172199 -0.580410 7 6 0 0.848070 1.196445 -2.112490 8 1 0 1.219396 0.258753 -2.537661 9 1 0 -0.166451 1.324501 -2.491719 10 1 0 1.455146 2.019159 -2.496928 11 1 0 0.354980 2.103804 -0.244195 12 8 0 3.037789 0.033145 -0.487739 13 1 0 3.109126 0.031293 -1.460631 14 1 0 3.943629 0.023797 -0.125649 15 1 0 2.775651 2.121962 -0.331275 16 1 0 1.833075 2.115272 1.909719 17 1 0 3.276190 1.136089 1.908843 18 1 0 1.914330 -0.951271 1.859952 19 1 0 1.390692 0.062883 3.188949 20 1 0 -0.542106 0.873968 1.882842 21 1 0 -0.548405 -0.881435 1.883912 22 1 0 0.438295 -0.946320 -0.376585 23 1 0 -0.998880 0.055403 -0.402529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532239 0.000000 3 C 2.530991 1.531386 0.000000 4 C 2.958200 2.531828 1.533310 0.000000 5 C 2.535489 2.950386 2.546050 1.511155 0.000000 6 C 1.537809 2.550261 2.986353 2.558955 1.518369 7 C 2.559737 3.922604 4.417306 3.921075 2.551654 8 H 2.811403 4.248249 4.649097 4.311960 2.945778 9 H 2.821573 4.233230 5.036008 4.709829 3.475200 10 H 3.513474 4.731515 5.023009 4.212342 2.754067 11 H 2.147082 2.776419 3.327853 2.770049 2.051334 12 O 3.057124 3.643591 3.052770 2.464070 1.584333 13 H 3.414584 4.309641 3.941629 3.333079 2.149719 14 H 3.926876 4.274937 3.366157 2.647080 2.145234 15 H 3.496230 3.960000 3.504278 2.178548 1.087925 16 H 3.385952 2.831903 2.169688 1.095409 2.080063 17 H 3.948421 3.492068 2.189276 1.093301 2.152468 18 H 2.825860 2.161048 1.094277 2.163399 2.886087 19 H 3.480698 2.171667 1.091820 2.149607 3.466711 20 H 2.159737 1.095722 2.159539 2.819937 3.331932 21 H 2.162347 1.092476 2.163411 3.477057 3.952736 22 H 1.095296 2.163619 2.824214 3.381253 2.870140 23 H 1.092440 2.169813 3.479440 3.944773 3.459723 6 7 8 9 10 6 C 0.000000 7 C 1.532397 0.000000 8 H 2.195013 1.094495 0.000000 9 H 2.160105 1.090627 1.748857 0.000000 10 H 2.187048 1.092333 1.776589 1.764130 0.000000 11 H 1.097755 2.134704 3.067803 2.435276 2.508453 12 O 2.487444 2.964448 2.749479 3.993832 3.238187 13 H 2.697797 2.625808 2.186964 3.669459 2.785888 14 H 3.351151 3.860716 3.646156 4.917609 3.974543 15 H 2.180792 2.782961 3.280490 3.736232 2.538573 16 H 2.845957 4.241773 4.858235 4.898579 4.423868 17 H 3.491317 4.697927 4.977099 5.590369 4.848384 18 H 3.412288 4.640031 4.613685 5.333463 5.293081 19 H 3.969233 5.448363 5.732519 6.023817 6.013350 20 H 2.834585 4.242553 4.798147 4.413715 4.948016 21 H 3.490834 4.715820 4.896473 4.915098 5.623115 22 H 2.163760 2.787960 2.594718 3.161666 3.784693 23 H 2.148924 2.763542 3.085593 2.582298 3.776915 11 12 13 14 15 11 H 0.000000 12 O 3.397707 0.000000 13 H 3.655180 0.975506 0.000000 14 H 4.149565 0.975573 1.574367 0.000000 15 H 2.422305 2.111007 2.399488 2.410135 0.000000 16 H 2.612325 3.396232 4.162996 3.601587 2.431162 17 H 3.755731 2.648948 3.549907 2.412846 2.498122 18 H 4.023990 2.782605 3.663229 3.001903 3.871448 19 H 4.126080 4.028877 4.957077 4.183967 4.306959 20 H 2.615635 4.375190 5.021992 4.987850 4.179391 21 H 3.775791 4.395677 5.039501 5.003614 4.997679 22 H 3.054132 2.780122 3.043718 3.645746 3.857413 23 H 2.460478 4.037630 4.242155 4.950360 4.303815 16 17 18 19 20 16 H 0.000000 17 H 1.743956 0.000000 18 H 3.068023 2.492814 0.000000 19 H 2.458543 2.519037 1.751839 0.000000 20 H 2.680120 3.827370 3.060408 2.469713 0.000000 21 H 3.827841 4.324182 2.463842 2.520904 1.755414 22 H 4.067670 4.196815 2.679702 3.826041 3.062620 23 H 4.196370 4.978609 3.823482 4.313796 2.470144 21 22 23 21 H 0.000000 22 H 2.467313 0.000000 23 H 2.511655 1.752026 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.010685 -1.423646 -0.449332 2 6 0 1.486187 -1.321715 -0.138298 3 6 0 1.971922 0.129378 -0.197739 4 6 0 1.144523 1.034617 0.722583 5 6 0 -0.346937 0.892901 0.524959 6 6 0 -0.861253 -0.534774 0.473325 7 6 0 -2.362367 -0.633900 0.181654 8 1 0 -2.598299 -0.404975 -0.862304 9 1 0 -2.704816 -1.654470 0.356677 10 1 0 -2.944808 0.029294 0.825182 11 1 0 -0.705317 -0.872567 1.506111 12 8 0 -0.648375 1.533199 -0.892526 13 1 0 -1.601121 1.526613 -1.101918 14 1 0 -0.341972 2.458079 -0.942086 15 1 0 -0.924774 1.520310 1.200268 16 1 0 1.314137 0.763369 1.770235 17 1 0 1.443169 2.082871 0.637255 18 1 0 1.911865 0.495831 -1.227082 19 1 0 3.021691 0.196184 0.094825 20 1 0 1.679480 -1.730716 0.859681 21 1 0 2.053333 -1.933836 -0.843391 22 1 0 -0.191804 -1.142764 -1.492393 23 1 0 -0.352107 -2.455978 -0.343756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6257448 1.8805278 1.3603023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5881476733 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000191 0.000022 0.000201 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 6741003. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1496 690. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1471 172. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.928538649 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005761 -0.000024193 -0.000008053 2 6 0.000001085 0.000012777 -0.000000284 3 6 0.000013648 -0.000038786 0.000020229 4 6 -0.000033801 -0.000017687 -0.000005457 5 6 0.000139238 -0.000134006 -0.000089792 6 6 -0.000054717 0.000037187 0.000027541 7 6 0.000011569 -0.000006022 -0.000006619 8 1 -0.000013616 -0.000003039 -0.000010035 9 1 -0.000003598 0.000003328 -0.000005359 10 1 -0.000007353 0.000002067 -0.000005912 11 1 0.000002105 -0.000010630 -0.000019170 12 8 -0.000105609 0.000100785 0.000042989 13 1 0.000011034 -0.000027193 -0.000010646 14 1 0.000007170 0.000016039 0.000016522 15 1 0.000001911 0.000005592 0.000025756 16 1 0.000013022 0.000006492 0.000012212 17 1 0.000036481 0.000012240 0.000001909 18 1 -0.000014009 0.000014000 -0.000006774 19 1 0.000002498 0.000017942 -0.000004695 20 1 0.000000383 0.000003828 0.000002774 21 1 -0.000004435 0.000003384 0.000003203 22 1 0.000001140 0.000014405 0.000007730 23 1 0.000001614 0.000011487 0.000011932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139238 RMS 0.000035051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143518 RMS 0.000016646 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.29D-06 DEPred=-2.00D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 3.4739D-01 1.0811D-01 Trust test= 1.15D+00 RLast= 3.60D-02 DXMaxT set to 2.07D-01 ITU= 1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00240 0.00384 0.00511 0.00563 0.00649 Eigenvalues --- 0.01903 0.02016 0.03183 0.03346 0.03520 Eigenvalues --- 0.03703 0.04074 0.04431 0.04656 0.04808 Eigenvalues --- 0.05028 0.05363 0.05597 0.05638 0.05656 Eigenvalues --- 0.06382 0.07026 0.07251 0.08112 0.08125 Eigenvalues --- 0.08288 0.08505 0.08633 0.10042 0.11798 Eigenvalues --- 0.12545 0.14509 0.15201 0.15996 0.16052 Eigenvalues --- 0.16206 0.16391 0.17665 0.19022 0.20759 Eigenvalues --- 0.22009 0.27555 0.27928 0.28271 0.28859 Eigenvalues --- 0.29713 0.30352 0.32327 0.33839 0.34009 Eigenvalues --- 0.34162 0.34201 0.34297 0.34485 0.34557 Eigenvalues --- 0.34560 0.34594 0.34666 0.34700 0.34784 Eigenvalues --- 0.35312 0.52564 0.53199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.10299350D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51687 -0.25312 -0.34932 0.06327 0.01791 RFO-DIIS coefs: 0.00439 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036204 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89551 0.00000 0.00001 0.00001 0.00002 2.89553 R2 2.90604 0.00001 -0.00002 0.00004 0.00002 2.90606 R3 2.06981 -0.00001 -0.00004 -0.00001 -0.00005 2.06976 R4 2.06441 -0.00001 -0.00001 -0.00001 -0.00002 2.06439 R5 2.89390 0.00001 0.00000 -0.00000 -0.00000 2.89390 R6 2.07061 -0.00000 0.00001 -0.00000 0.00000 2.07062 R7 2.06448 0.00000 0.00001 0.00001 0.00001 2.06449 R8 2.89754 0.00001 0.00005 0.00001 0.00006 2.89760 R9 2.06788 -0.00002 -0.00005 -0.00001 -0.00006 2.06782 R10 2.06324 -0.00000 0.00000 -0.00001 -0.00001 2.06323 R11 2.85567 0.00002 0.00003 0.00010 0.00013 2.85580 R12 2.07002 0.00001 0.00002 -0.00000 0.00002 2.07004 R13 2.06604 0.00003 0.00009 0.00002 0.00011 2.06615 R14 2.86930 0.00006 0.00018 0.00014 0.00032 2.86962 R15 2.99395 -0.00014 -0.00053 -0.00061 -0.00114 2.99282 R16 2.05588 -0.00000 0.00001 -0.00000 0.00000 2.05588 R17 2.89581 0.00003 0.00003 0.00006 0.00009 2.89591 R18 2.07446 -0.00002 0.00000 -0.00007 -0.00006 2.07439 R19 2.06830 0.00000 0.00000 0.00002 0.00002 2.06832 R20 2.06099 0.00000 -0.00001 0.00002 0.00001 2.06100 R21 2.06421 0.00000 0.00002 -0.00001 0.00001 2.06422 R22 1.84344 0.00001 0.00002 0.00001 0.00003 1.84347 R23 1.84357 0.00002 0.00004 0.00003 0.00006 1.84363 A1 1.96069 0.00001 0.00001 0.00000 0.00001 1.96071 A2 1.91537 -0.00000 -0.00001 0.00001 0.00001 1.91538 A3 1.92684 -0.00000 -0.00000 -0.00006 -0.00006 1.92677 A4 1.90888 -0.00000 -0.00010 0.00003 -0.00007 1.90881 A5 1.89163 -0.00000 -0.00003 0.00001 -0.00002 1.89161 A6 1.85739 0.00001 0.00014 0.00001 0.00014 1.85754 A7 1.94445 0.00000 0.00003 0.00001 0.00004 1.94449 A8 1.90963 -0.00000 -0.00001 0.00000 -0.00001 1.90962 A9 1.91651 -0.00000 0.00000 -0.00002 -0.00002 1.91649 A10 1.91038 0.00000 0.00002 0.00002 0.00004 1.91043 A11 1.91900 -0.00000 -0.00002 -0.00001 -0.00002 1.91898 A12 1.86201 -0.00000 -0.00003 0.00000 -0.00003 1.86198 A13 1.94440 0.00000 0.00003 -0.00006 -0.00003 1.94436 A14 1.91392 -0.00000 -0.00001 0.00000 -0.00001 1.91391 A15 1.93109 0.00000 0.00003 -0.00002 0.00000 1.93109 A16 1.91482 0.00000 -0.00005 0.00006 0.00002 1.91484 A17 1.89850 -0.00001 -0.00010 -0.00003 -0.00013 1.89838 A18 1.85911 0.00001 0.00010 0.00006 0.00016 1.85927 A19 1.98092 0.00000 0.00005 0.00002 0.00008 1.98100 A20 1.92229 -0.00000 -0.00001 -0.00003 -0.00004 1.92226 A21 1.95175 0.00001 0.00001 0.00001 0.00002 1.95178 A22 1.82831 0.00001 -0.00001 0.00010 0.00009 1.82840 A23 1.92763 -0.00001 0.00004 -0.00005 -0.00001 1.92762 A24 1.84395 -0.00001 -0.00011 -0.00005 -0.00016 1.84379 A25 2.01190 -0.00000 -0.00018 -0.00009 -0.00027 2.01163 A26 1.84096 -0.00003 -0.00019 0.00008 -0.00012 1.84084 A27 1.97029 -0.00001 -0.00018 -0.00013 -0.00031 1.96998 A28 1.85994 0.00003 -0.00007 0.00026 0.00019 1.86013 A29 1.96433 0.00000 0.00015 -0.00004 0.00011 1.96444 A30 1.79388 0.00001 0.00055 -0.00002 0.00053 1.79441 A31 1.95685 -0.00001 -0.00012 -0.00005 -0.00017 1.95669 A32 1.97167 0.00000 -0.00004 0.00001 -0.00003 1.97164 A33 1.88393 0.00001 0.00010 -0.00002 0.00008 1.88401 A34 1.98134 0.00001 -0.00006 0.00008 0.00002 1.98136 A35 1.78158 0.00000 0.00020 0.00003 0.00023 1.78181 A36 1.87372 -0.00001 -0.00003 -0.00006 -0.00009 1.87363 A37 1.95971 0.00001 0.00008 0.00009 0.00017 1.95988 A38 1.91513 0.00000 0.00001 -0.00003 -0.00002 1.91511 A39 1.95079 0.00000 0.00003 -0.00000 0.00003 1.95082 A40 1.85575 -0.00001 -0.00008 -0.00003 -0.00011 1.85564 A41 1.89653 -0.00000 0.00001 0.00002 0.00003 1.89655 A42 1.88196 -0.00001 -0.00006 -0.00005 -0.00011 1.88185 A43 1.95534 0.00005 0.00017 0.00025 0.00042 1.95577 A44 1.94856 -0.00005 -0.00007 -0.00009 -0.00015 1.94840 A45 1.87784 0.00000 0.00002 -0.00002 0.00000 1.87784 D1 -0.96869 -0.00000 -0.00001 -0.00008 -0.00009 -0.96878 D2 1.14607 -0.00000 0.00004 -0.00005 -0.00001 1.14606 D3 -3.09899 -0.00000 -0.00001 -0.00006 -0.00007 -3.09906 D4 1.15890 -0.00001 -0.00013 -0.00003 -0.00016 1.15874 D5 -3.00952 -0.00000 -0.00009 -0.00001 -0.00009 -3.00962 D6 -0.97140 -0.00000 -0.00013 -0.00002 -0.00015 -0.97155 D7 -3.08235 -0.00000 0.00003 -0.00005 -0.00002 -3.08237 D8 -0.96758 0.00000 0.00008 -0.00002 0.00005 -0.96753 D9 1.07054 -0.00000 0.00003 -0.00004 -0.00000 1.07053 D10 0.88374 -0.00000 0.00034 0.00008 0.00042 0.88416 D11 -3.13392 0.00001 0.00011 0.00016 0.00027 -3.13365 D12 -1.06498 -0.00000 0.00011 0.00008 0.00019 -1.06479 D13 -1.24754 -0.00000 0.00041 0.00004 0.00046 -1.24708 D14 1.01799 0.00001 0.00018 0.00012 0.00030 1.01829 D15 3.08693 -0.00000 0.00018 0.00004 0.00022 3.08715 D16 3.01747 -0.00001 0.00032 0.00002 0.00034 3.01781 D17 -1.00018 0.00000 0.00009 0.00009 0.00018 -1.00000 D18 1.06875 -0.00001 0.00009 0.00001 0.00010 1.06885 D19 0.95696 0.00000 -0.00026 0.00006 -0.00020 0.95676 D20 -1.16624 0.00000 -0.00021 0.00002 -0.00019 -1.16643 D21 3.07125 -0.00001 -0.00035 -0.00004 -0.00038 3.07087 D22 -1.15736 -0.00000 -0.00028 0.00004 -0.00024 -1.15760 D23 3.00262 0.00000 -0.00023 -0.00000 -0.00023 3.00239 D24 0.95693 -0.00001 -0.00037 -0.00006 -0.00042 0.95651 D25 3.08582 -0.00000 -0.00025 0.00003 -0.00022 3.08560 D26 0.96262 0.00000 -0.00020 -0.00001 -0.00021 0.96241 D27 -1.08307 -0.00001 -0.00034 -0.00006 -0.00040 -1.08347 D28 -0.88250 -0.00000 0.00007 -0.00011 -0.00004 -0.88254 D29 1.16094 0.00001 0.00008 0.00001 0.00010 1.16103 D30 -3.07750 0.00000 -0.00004 -0.00006 -0.00011 -3.07761 D31 1.24018 -0.00001 0.00004 -0.00011 -0.00007 1.24012 D32 -2.99957 0.00000 0.00006 0.00001 0.00007 -2.99950 D33 -0.95482 -0.00000 -0.00007 -0.00006 -0.00013 -0.95495 D34 -3.01570 -0.00000 0.00008 -0.00002 0.00006 -3.01564 D35 -0.97227 0.00001 0.00010 0.00010 0.00020 -0.97207 D36 1.07248 0.00000 -0.00003 0.00002 -0.00001 1.07248 D37 0.82458 0.00001 0.00025 0.00013 0.00038 0.82496 D38 -1.22188 -0.00001 0.00057 -0.00019 0.00038 -1.22150 D39 3.11569 0.00000 0.00012 -0.00015 -0.00003 3.11566 D40 -1.27299 0.00000 0.00024 0.00009 0.00033 -1.27266 D41 2.96374 -0.00001 0.00056 -0.00023 0.00033 2.96406 D42 1.01812 -0.00000 0.00010 -0.00019 -0.00009 1.01804 D43 3.03236 0.00001 0.00035 0.00012 0.00047 3.03282 D44 0.98590 -0.00000 0.00067 -0.00020 0.00046 0.98636 D45 -0.95972 0.00001 0.00021 -0.00016 0.00005 -0.95967 D46 -0.81596 0.00000 -0.00043 -0.00008 -0.00051 -0.81647 D47 -3.07648 0.00000 -0.00020 -0.00013 -0.00033 -3.07681 D48 1.19601 0.00000 -0.00025 -0.00011 -0.00036 1.19565 D49 1.21978 -0.00002 -0.00082 0.00013 -0.00069 1.21909 D50 -1.04074 -0.00002 -0.00060 0.00009 -0.00051 -1.04125 D51 -3.05144 -0.00001 -0.00065 0.00011 -0.00054 -3.05198 D52 -3.10991 0.00001 -0.00014 0.00024 0.00010 -3.10981 D53 0.91276 0.00001 0.00008 0.00019 0.00028 0.91304 D54 -1.09793 0.00001 0.00003 0.00021 0.00025 -1.09769 D55 -3.09868 0.00000 -0.00099 0.00001 -0.00098 -3.09966 D56 -0.99110 0.00000 -0.00089 0.00010 -0.00078 -0.99188 D57 1.03782 0.00001 -0.00064 -0.00006 -0.00070 1.03713 D58 -3.13778 0.00001 -0.00054 0.00004 -0.00050 -3.13828 D59 -1.03102 -0.00001 -0.00103 -0.00011 -0.00114 -1.03216 D60 1.07656 -0.00001 -0.00093 -0.00002 -0.00094 1.07562 D61 -0.97213 0.00001 0.00035 -0.00003 0.00032 -0.97180 D62 1.08761 0.00000 0.00031 -0.00003 0.00028 1.08790 D63 -3.10869 -0.00000 0.00026 -0.00012 0.00014 -3.10854 D64 1.28087 -0.00000 0.00009 -0.00001 0.00007 1.28095 D65 -2.94257 -0.00000 0.00005 -0.00002 0.00003 -2.94254 D66 -0.85568 -0.00001 -0.00000 -0.00010 -0.00011 -0.85579 D67 -3.04700 0.00001 0.00028 0.00003 0.00031 -3.04669 D68 -0.98725 0.00000 0.00024 0.00003 0.00026 -0.98699 D69 1.09963 -0.00000 0.00019 -0.00006 0.00013 1.09976 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002231 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.534144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018818 -0.003795 -0.009312 2 6 0 -0.000398 -0.008062 1.522809 3 6 0 1.418170 -0.005852 2.099700 4 6 0 2.243253 1.164686 1.551775 5 6 0 2.208586 1.273199 0.044850 6 6 0 0.828459 1.172282 -0.580465 7 6 0 0.847880 1.196721 -2.112595 8 1 0 1.218913 0.259060 -2.538122 9 1 0 -0.166694 1.325006 -2.491626 10 1 0 1.454923 2.019456 -2.497057 11 1 0 0.354998 2.103804 -0.244170 12 8 0 3.037515 0.033047 -0.487224 13 1 0 3.108539 0.030113 -1.460154 14 1 0 3.943501 0.024024 -0.125400 15 1 0 2.776010 2.121871 -0.331143 16 1 0 1.833043 2.115304 1.909538 17 1 0 3.276230 1.136317 1.908967 18 1 0 1.914433 -0.951232 1.860220 19 1 0 1.390621 0.063274 3.188978 20 1 0 -0.542183 0.873731 1.882695 21 1 0 -0.548200 -0.881661 1.883719 22 1 0 0.438821 -0.946266 -0.376684 23 1 0 -0.998633 0.055172 -0.402657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532248 0.000000 3 C 2.531032 1.531386 0.000000 4 C 2.958116 2.531827 1.533344 0.000000 5 C 2.535494 2.950526 2.546201 1.511225 0.000000 6 C 1.537821 2.550290 2.986478 2.558936 1.518537 7 C 2.559762 3.922657 4.417561 3.921186 2.551849 8 H 2.811441 4.248439 4.649654 4.312388 2.946129 9 H 2.821704 4.233251 5.036195 4.709846 3.475392 10 H 3.513519 4.731608 5.023286 4.212498 2.754305 11 H 2.147126 2.776419 3.327869 2.769995 2.051639 12 O 3.056516 3.642916 3.052207 2.463529 1.583731 13 H 3.413571 4.308714 3.940965 3.332821 2.149469 14 H 3.926498 4.274572 3.365897 2.646672 2.144611 15 H 3.496303 3.960075 3.504274 2.178397 1.087926 16 H 3.385849 2.831915 2.169697 1.095418 2.080201 17 H 3.948466 3.492136 2.189365 1.093358 2.152565 18 H 2.825976 2.161017 1.094244 2.163416 2.886207 19 H 3.480718 2.171668 1.091816 2.149539 3.466775 20 H 2.159738 1.095723 2.159570 2.820074 3.332264 21 H 2.162342 1.092483 2.163401 3.477058 3.952813 22 H 1.095270 2.163611 2.824178 3.380983 2.869806 23 H 1.092430 2.169768 3.479433 3.944699 3.459784 6 7 8 9 10 6 C 0.000000 7 C 1.532447 0.000000 8 H 2.195188 1.094508 0.000000 9 H 2.160137 1.090634 1.748802 0.000000 10 H 2.187118 1.092339 1.776621 1.764067 0.000000 11 H 1.097722 2.134653 3.067841 2.435108 2.508475 12 O 2.487264 2.964873 2.750378 3.994214 3.238803 13 H 2.697623 2.626259 2.187492 3.669855 2.786952 14 H 3.350981 3.860963 3.646896 4.917854 3.974862 15 H 2.181017 2.783371 3.281063 3.736601 2.539083 16 H 2.845803 4.241685 4.858444 4.898343 4.423826 17 H 3.491440 4.698244 4.977825 5.590577 4.848726 18 H 3.412565 4.640528 4.614539 5.333940 5.293581 19 H 3.969210 5.448481 5.733018 6.023824 6.013466 20 H 2.834600 4.242516 4.798219 4.413540 4.948065 21 H 3.490856 4.715849 4.896592 4.915137 5.623182 22 H 2.163698 2.788029 2.594835 3.162010 3.784699 23 H 2.148910 2.763446 3.085335 2.582323 3.776885 11 12 13 14 15 11 H 0.000000 12 O 3.397500 0.000000 13 H 3.655243 0.975524 0.000000 14 H 4.149331 0.975607 1.574410 0.000000 15 H 2.422641 2.110908 2.400145 2.409633 0.000000 16 H 2.612126 3.395735 4.162900 3.601175 2.431025 17 H 3.755746 2.648759 3.550041 2.412695 2.497925 18 H 4.024120 2.782196 3.662487 3.001821 3.871479 19 H 4.125867 4.028354 4.956488 4.183759 4.306782 20 H 2.615640 4.374644 5.021366 4.987566 4.179634 21 H 3.775802 4.394931 5.038310 5.003220 4.997719 22 H 3.054098 2.779296 3.042140 3.645187 3.857200 23 H 2.460554 4.037095 4.241202 4.950003 4.303985 16 17 18 19 20 16 H 0.000000 17 H 1.743906 0.000000 18 H 3.068012 2.492936 0.000000 19 H 2.458359 2.519002 1.751913 0.000000 20 H 2.680284 3.827522 3.060385 2.469605 0.000000 21 H 3.827895 4.324251 2.463728 2.521038 1.755403 22 H 4.067416 4.196694 2.679775 3.826100 3.062606 23 H 4.196281 4.978648 3.823534 4.313750 2.470065 21 22 23 21 H 0.000000 22 H 2.467348 0.000000 23 H 2.511585 1.752092 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.011326 -1.423463 -0.449398 2 6 0 1.485574 -1.322237 -0.138228 3 6 0 1.972030 0.128621 -0.197495 4 6 0 1.144767 1.034217 0.722655 5 6 0 -0.346788 0.893314 0.524634 6 6 0 -0.861603 -0.534372 0.473336 7 6 0 -2.362803 -0.633129 0.181720 8 1 0 -2.598872 -0.404476 -0.862281 9 1 0 -2.705531 -1.653563 0.357028 10 1 0 -2.945071 0.030299 0.825172 11 1 0 -0.705813 -0.872205 1.506095 12 8 0 -0.647142 1.533154 -0.892616 13 1 0 -1.599659 1.526504 -1.103126 14 1 0 -0.340700 2.458069 -0.941948 15 1 0 -0.924175 1.521080 1.199999 16 1 0 1.314063 0.762873 1.770344 17 1 0 1.443994 2.082384 0.637553 18 1 0 1.912427 0.495114 -1.226815 19 1 0 3.021695 0.194939 0.095538 20 1 0 1.678596 -1.731477 0.859707 21 1 0 2.052483 -1.934556 -0.843351 22 1 0 -0.192252 -1.142261 -1.492378 23 1 0 -0.353155 -2.455663 -0.343938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6259335 1.8805402 1.3603718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5960392346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000031 0.000052 0.000206 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= 6750000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1211 470. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1146 505. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.928538797 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0048 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002691 0.000007778 0.000003288 2 6 -0.000004706 0.000005546 0.000002656 3 6 0.000015048 0.000007992 0.000003319 4 6 -0.000016597 0.000009559 0.000020698 5 6 0.000027159 -0.000082837 -0.000021318 6 6 0.000001418 0.000023703 0.000006093 7 6 0.000004894 -0.000001724 -0.000007588 8 1 -0.000004357 0.000001077 0.000000721 9 1 -0.000006711 0.000001605 0.000001994 10 1 -0.000001606 -0.000005079 0.000000996 11 1 0.000008641 -0.000004635 -0.000004666 12 8 -0.000018757 0.000055156 0.000006353 13 1 0.000002407 -0.000014831 -0.000005359 14 1 -0.000012259 0.000000959 0.000003210 15 1 0.000001184 -0.000006635 -0.000007776 16 1 0.000009999 -0.000002328 0.000002868 17 1 0.000006806 -0.000003242 -0.000010643 18 1 -0.000004549 -0.000002286 -0.000001491 19 1 0.000002247 0.000001676 -0.000002588 20 1 0.000004847 0.000005263 0.000001599 21 1 -0.000003459 0.000005531 0.000002296 22 1 -0.000007858 -0.000003954 0.000001225 23 1 -0.000001102 0.000001706 0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082837 RMS 0.000014585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060102 RMS 0.000006784 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -1.48D-07 DEPred=-1.53D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 3.42D-03 DXMaxT set to 2.07D-01 ITU= 0 1 -1 1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00237 0.00386 0.00516 0.00571 0.00662 Eigenvalues --- 0.01887 0.02055 0.02924 0.03341 0.03528 Eigenvalues --- 0.03680 0.04076 0.04533 0.04656 0.04809 Eigenvalues --- 0.05098 0.05365 0.05601 0.05629 0.05672 Eigenvalues --- 0.06430 0.07202 0.07353 0.08121 0.08132 Eigenvalues --- 0.08308 0.08584 0.08649 0.10090 0.11861 Eigenvalues --- 0.12608 0.14101 0.15051 0.15729 0.16013 Eigenvalues --- 0.16108 0.16223 0.17058 0.17823 0.20610 Eigenvalues --- 0.21453 0.27560 0.28007 0.28302 0.28898 Eigenvalues --- 0.29593 0.30464 0.32565 0.33850 0.34004 Eigenvalues --- 0.34164 0.34206 0.34312 0.34525 0.34559 Eigenvalues --- 0.34570 0.34594 0.34670 0.34716 0.34993 Eigenvalues --- 0.35298 0.52606 0.53442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.05845336D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18230 -0.19769 0.01539 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008154 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89553 0.00000 0.00000 0.00001 0.00001 2.89554 R2 2.90606 0.00000 0.00000 0.00001 0.00002 2.90608 R3 2.06976 0.00000 -0.00001 0.00001 0.00000 2.06976 R4 2.06439 -0.00000 -0.00000 -0.00000 -0.00000 2.06439 R5 2.89390 0.00001 -0.00000 0.00001 0.00001 2.89391 R6 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R7 2.06449 0.00000 0.00000 0.00000 0.00000 2.06450 R8 2.89760 -0.00001 0.00001 -0.00003 -0.00001 2.89759 R9 2.06782 0.00000 -0.00001 0.00001 -0.00001 2.06782 R10 2.06323 -0.00000 -0.00000 -0.00000 -0.00001 2.06323 R11 2.85580 0.00001 0.00002 0.00005 0.00007 2.85587 R12 2.07004 -0.00000 0.00000 -0.00001 -0.00001 2.07003 R13 2.06615 0.00000 0.00002 -0.00000 0.00002 2.06617 R14 2.86962 -0.00000 0.00005 -0.00001 0.00005 2.86967 R15 2.99282 -0.00006 -0.00019 -0.00035 -0.00054 2.99228 R16 2.05588 -0.00000 -0.00000 0.00000 0.00000 2.05589 R17 2.89591 0.00000 0.00002 -0.00001 0.00001 2.89592 R18 2.07439 -0.00001 -0.00001 -0.00002 -0.00003 2.07436 R19 2.06832 -0.00000 0.00000 -0.00001 -0.00001 2.06831 R20 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R21 2.06422 -0.00000 0.00000 -0.00001 -0.00001 2.06422 R22 1.84347 0.00000 0.00001 0.00001 0.00001 1.84348 R23 1.84363 -0.00001 0.00001 -0.00001 0.00000 1.84363 A1 1.96071 0.00000 0.00000 -0.00000 0.00000 1.96071 A2 1.91538 -0.00000 0.00000 -0.00001 -0.00000 1.91537 A3 1.92677 -0.00000 -0.00001 -0.00001 -0.00002 1.92675 A4 1.90881 0.00000 -0.00001 0.00003 0.00002 1.90882 A5 1.89161 0.00000 -0.00000 0.00001 0.00001 1.89162 A6 1.85754 -0.00000 0.00003 -0.00003 -0.00001 1.85753 A7 1.94449 0.00000 0.00001 -0.00001 0.00000 1.94449 A8 1.90962 0.00000 -0.00000 -0.00000 -0.00000 1.90962 A9 1.91649 -0.00000 -0.00000 -0.00001 -0.00001 1.91647 A10 1.91043 -0.00000 0.00001 -0.00001 -0.00001 1.91042 A11 1.91898 0.00000 -0.00000 0.00002 0.00002 1.91900 A12 1.86198 0.00000 -0.00000 0.00001 0.00000 1.86198 A13 1.94436 -0.00000 -0.00001 -0.00003 -0.00004 1.94433 A14 1.91391 -0.00000 -0.00000 -0.00002 -0.00002 1.91389 A15 1.93109 0.00000 0.00000 0.00001 0.00001 1.93111 A16 1.91484 0.00000 0.00001 0.00002 0.00002 1.91486 A17 1.89838 -0.00000 -0.00002 0.00001 -0.00001 1.89837 A18 1.85927 -0.00000 0.00003 0.00001 0.00003 1.85930 A19 1.98100 -0.00000 0.00002 -0.00003 -0.00001 1.98098 A20 1.92226 -0.00000 -0.00001 0.00003 0.00002 1.92228 A21 1.95178 0.00001 0.00001 -0.00001 -0.00000 1.95177 A22 1.82840 0.00001 0.00002 0.00007 0.00009 1.82849 A23 1.92762 -0.00001 -0.00001 -0.00006 -0.00007 1.92755 A24 1.84379 -0.00000 -0.00003 0.00002 -0.00001 1.84378 A25 2.01163 -0.00000 -0.00004 -0.00002 -0.00006 2.01157 A26 1.84084 -0.00000 -0.00002 0.00006 0.00003 1.84087 A27 1.96998 0.00000 -0.00006 -0.00003 -0.00009 1.96990 A28 1.86013 0.00002 0.00003 0.00011 0.00014 1.86027 A29 1.96444 -0.00001 0.00002 -0.00010 -0.00008 1.96435 A30 1.79441 -0.00001 0.00009 0.00002 0.00011 1.79451 A31 1.95669 -0.00000 -0.00003 -0.00000 -0.00003 1.95666 A32 1.97164 0.00000 -0.00001 0.00001 0.00000 1.97165 A33 1.88401 0.00000 0.00001 0.00001 0.00002 1.88403 A34 1.98136 0.00000 0.00000 -0.00001 -0.00001 1.98135 A35 1.78181 -0.00000 0.00004 -0.00001 0.00003 1.78184 A36 1.87363 -0.00000 -0.00002 0.00000 -0.00001 1.87362 A37 1.95988 0.00000 0.00003 0.00001 0.00003 1.95991 A38 1.91511 -0.00000 -0.00000 -0.00002 -0.00003 1.91508 A39 1.95082 -0.00000 0.00001 -0.00002 -0.00001 1.95081 A40 1.85564 0.00000 -0.00001 0.00003 0.00001 1.85565 A41 1.89655 -0.00000 0.00001 -0.00001 -0.00000 1.89655 A42 1.88185 0.00000 -0.00002 0.00002 -0.00001 1.88184 A43 1.95577 0.00002 0.00008 0.00014 0.00022 1.95599 A44 1.94840 -0.00002 -0.00003 -0.00004 -0.00007 1.94833 A45 1.87784 0.00000 -0.00000 0.00005 0.00005 1.87789 D1 -0.96878 0.00000 -0.00002 0.00000 -0.00002 -0.96879 D2 1.14606 -0.00000 -0.00001 -0.00002 -0.00003 1.14603 D3 -3.09906 -0.00000 -0.00002 -0.00001 -0.00003 -3.09909 D4 1.15874 0.00000 -0.00004 0.00004 0.00000 1.15874 D5 -3.00962 0.00000 -0.00002 0.00002 -0.00001 -3.00962 D6 -0.97155 0.00000 -0.00003 0.00002 -0.00001 -0.97156 D7 -3.08237 -0.00000 -0.00001 -0.00001 -0.00002 -3.08238 D8 -0.96753 -0.00000 0.00000 -0.00003 -0.00002 -0.96756 D9 1.07053 -0.00000 -0.00001 -0.00003 -0.00003 1.07050 D10 0.88416 -0.00000 0.00007 -0.00002 0.00005 0.88422 D11 -3.13365 0.00000 0.00004 -0.00002 0.00002 -3.13363 D12 -1.06479 0.00000 0.00002 -0.00001 0.00002 -1.06477 D13 -1.24708 -0.00000 0.00007 -0.00003 0.00004 -1.24704 D14 1.01829 0.00000 0.00004 -0.00003 0.00001 1.01830 D15 3.08715 -0.00000 0.00003 -0.00002 0.00001 3.08716 D16 3.01781 -0.00000 0.00005 -0.00002 0.00004 3.01785 D17 -1.00000 0.00000 0.00002 -0.00002 0.00001 -1.00000 D18 1.06885 0.00000 0.00001 -0.00001 0.00000 1.06886 D19 0.95676 0.00000 -0.00003 0.00007 0.00004 0.95680 D20 -1.16643 0.00000 -0.00003 0.00008 0.00005 -1.16639 D21 3.07087 0.00000 -0.00006 0.00007 0.00001 3.07088 D22 -1.15760 0.00000 -0.00004 0.00008 0.00004 -1.15756 D23 3.00239 -0.00000 -0.00004 0.00009 0.00005 3.00244 D24 0.95651 0.00000 -0.00007 0.00009 0.00002 0.95652 D25 3.08560 0.00000 -0.00003 0.00007 0.00004 3.08564 D26 0.96241 -0.00000 -0.00003 0.00008 0.00004 0.96245 D27 -1.08347 0.00000 -0.00007 0.00008 0.00001 -1.08346 D28 -0.88254 -0.00000 -0.00001 -0.00011 -0.00012 -0.88266 D29 1.16103 0.00000 0.00002 -0.00002 -0.00000 1.16103 D30 -3.07761 0.00000 -0.00002 0.00001 -0.00001 -3.07762 D31 1.24012 -0.00001 -0.00001 -0.00014 -0.00015 1.23997 D32 -2.99950 0.00000 0.00002 -0.00005 -0.00004 -2.99953 D33 -0.95495 0.00000 -0.00002 -0.00002 -0.00004 -0.95499 D34 -3.01564 -0.00000 0.00001 -0.00011 -0.00010 -3.01574 D35 -0.97207 0.00000 0.00004 -0.00003 0.00001 -0.97206 D36 1.07248 0.00000 0.00000 0.00000 0.00000 1.07248 D37 0.82496 0.00001 0.00006 0.00010 0.00015 0.82512 D38 -1.22150 -0.00001 0.00005 -0.00006 -0.00001 -1.22151 D39 3.11566 0.00000 -0.00001 -0.00011 -0.00012 3.11554 D40 -1.27266 0.00001 0.00005 0.00003 0.00008 -1.27258 D41 2.96406 -0.00001 0.00004 -0.00013 -0.00008 2.96398 D42 1.01804 -0.00000 -0.00002 -0.00017 -0.00019 1.01785 D43 3.03282 0.00001 0.00007 0.00001 0.00008 3.03290 D44 0.98636 -0.00001 0.00007 -0.00015 -0.00008 0.98628 D45 -0.95967 0.00000 0.00001 -0.00019 -0.00019 -0.95986 D46 -0.81647 -0.00000 -0.00007 -0.00003 -0.00010 -0.81658 D47 -3.07681 -0.00000 -0.00004 -0.00004 -0.00008 -3.07689 D48 1.19565 -0.00000 -0.00005 -0.00003 -0.00008 1.19557 D49 1.21909 0.00000 -0.00010 0.00010 -0.00000 1.21909 D50 -1.04125 0.00000 -0.00007 0.00009 0.00002 -1.04122 D51 -3.05198 0.00000 -0.00007 0.00010 0.00003 -3.05195 D52 -3.10981 0.00000 0.00003 0.00014 0.00017 -3.10964 D53 0.91304 -0.00000 0.00006 0.00013 0.00019 0.91323 D54 -1.09769 0.00000 0.00006 0.00014 0.00020 -1.09749 D55 -3.09966 0.00000 0.00005 -0.00006 -0.00001 -3.09967 D56 -0.99188 0.00000 0.00008 0.00007 0.00015 -0.99173 D57 1.03713 -0.00000 0.00009 -0.00012 -0.00003 1.03710 D58 -3.13828 -0.00000 0.00013 0.00001 0.00014 -3.13814 D59 -1.03216 0.00000 0.00002 -0.00006 -0.00004 -1.03220 D60 1.07562 0.00000 0.00005 0.00007 0.00012 1.07574 D61 -0.97180 -0.00000 0.00004 -0.00013 -0.00009 -0.97190 D62 1.08790 -0.00000 0.00003 -0.00011 -0.00007 1.08782 D63 -3.10854 -0.00000 0.00001 -0.00011 -0.00010 -3.10865 D64 1.28095 0.00000 -0.00001 -0.00013 -0.00014 1.28081 D65 -2.94254 0.00000 -0.00001 -0.00010 -0.00011 -2.94265 D66 -0.85579 -0.00000 -0.00004 -0.00011 -0.00015 -0.85594 D67 -3.04669 -0.00000 0.00003 -0.00015 -0.00011 -3.04680 D68 -0.98699 -0.00000 0.00003 -0.00012 -0.00009 -0.98708 D69 1.09976 -0.00000 0.00000 -0.00013 -0.00012 1.09963 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.528416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5378 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0925 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5185 -DE/DX = 0.0 ! ! R15 R(5,12) 1.5837 -DE/DX = -0.0001 ! ! R16 R(5,15) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5324 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0977 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0906 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0923 -DE/DX = 0.0 ! ! R22 R(12,13) 0.9755 -DE/DX = 0.0 ! ! R23 R(12,14) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3403 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.743 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.3959 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.3666 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.3813 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4112 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4133 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8065 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4593 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9496 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.6834 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4039 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.6588 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6436 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.712 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.769 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.5283 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5028 -DE/DX = 0.0 ! ! A20 A(3,4,16) 110.1371 -DE/DX = 0.0 ! ! A21 A(3,4,17) 111.8285 -DE/DX = 0.0 ! ! A22 A(5,4,16) 104.7597 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.4444 -DE/DX = 0.0 ! ! A24 A(16,4,17) 105.6415 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.2579 -DE/DX = 0.0 ! ! A26 A(4,5,12) 105.4723 -DE/DX = 0.0 ! ! A27 A(4,5,15) 112.8718 -DE/DX = 0.0 ! ! A28 A(6,5,12) 106.5775 -DE/DX = 0.0 ! ! A29 A(6,5,15) 112.5539 -DE/DX = 0.0 ! ! A30 A(12,5,15) 102.8119 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1098 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.9667 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.9458 -DE/DX = 0.0 ! ! A34 A(5,6,7) 113.5235 -DE/DX = 0.0 ! ! A35 A(5,6,11) 102.0901 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.3511 -DE/DX = 0.0 ! ! A37 A(6,7,8) 112.2926 -DE/DX = 0.0 ! ! A38 A(6,7,9) 109.7275 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.7739 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.3203 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.6645 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.822 -DE/DX = 0.0 ! ! A43 A(5,12,13) 112.0572 -DE/DX = 0.0 ! ! A44 A(5,12,14) 111.6352 -DE/DX = 0.0 ! ! A45 A(13,12,14) 107.5926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5069 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.6642 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5632 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.3906 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.4383 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.6657 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6066 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.4356 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.337 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.6589 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -179.5448 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.0081 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.4525 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 58.3438 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 176.8804 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.9078 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.2958 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 61.2408 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8185 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.8317 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 175.948 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.3257 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.0242 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 54.8038 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.7921 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.1419 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -62.0784 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -50.5658 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 66.5223 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.3338 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 71.0534 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -171.8584 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.7146 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.7836 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -55.6955 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.4484 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 47.2669 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -69.9867 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) 178.5141 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -72.918 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 169.8284 -DE/DX = 0.0 ! ! D42 D(16,4,5,15) 58.3291 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 173.7678 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 56.5142 -DE/DX = 0.0 ! ! D45 D(17,4,5,15) -54.985 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -46.7804 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.2882 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 68.5057 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 69.8486 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -59.6592 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -174.8653 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) -178.1789 -DE/DX = 0.0 ! ! D53 D(15,5,6,7) 52.3133 -DE/DX = 0.0 ! ! D54 D(15,5,6,11) -62.8929 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -177.5974 -DE/DX = 0.0 ! ! D56 D(4,5,12,14) -56.8307 -DE/DX = 0.0 ! ! D57 D(6,5,12,13) 59.4231 -DE/DX = 0.0 ! ! D58 D(6,5,12,14) -179.8102 -DE/DX = 0.0 ! ! D59 D(15,5,12,13) -59.1383 -DE/DX = 0.0 ! ! D60 D(15,5,12,14) 61.6284 -DE/DX = 0.0 ! ! D61 D(1,6,7,8) -55.6803 -DE/DX = 0.0 ! ! D62 D(1,6,7,9) 62.3319 -DE/DX = 0.0 ! ! D63 D(1,6,7,10) -178.1064 -DE/DX = 0.0 ! ! D64 D(5,6,7,8) 73.3929 -DE/DX = 0.0 ! ! D65 D(5,6,7,9) -168.595 -DE/DX = 0.0 ! ! D66 D(5,6,7,10) -49.0333 -DE/DX = 0.0 ! ! D67 D(11,6,7,8) -174.5624 -DE/DX = 0.0 ! ! D68 D(11,6,7,9) -56.5502 -DE/DX = 0.0 ! ! D69 D(11,6,7,10) 63.0115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018818 -0.003795 -0.009312 2 6 0 -0.000398 -0.008062 1.522809 3 6 0 1.418170 -0.005852 2.099700 4 6 0 2.243253 1.164686 1.551775 5 6 0 2.208586 1.273199 0.044850 6 6 0 0.828459 1.172282 -0.580465 7 6 0 0.847880 1.196721 -2.112595 8 1 0 1.218913 0.259060 -2.538122 9 1 0 -0.166694 1.325006 -2.491626 10 1 0 1.454923 2.019456 -2.497057 11 1 0 0.354998 2.103804 -0.244170 12 8 0 3.037515 0.033047 -0.487224 13 1 0 3.108539 0.030113 -1.460154 14 1 0 3.943501 0.024024 -0.125400 15 1 0 2.776010 2.121871 -0.331143 16 1 0 1.833043 2.115304 1.909538 17 1 0 3.276230 1.136317 1.908967 18 1 0 1.914433 -0.951232 1.860220 19 1 0 1.390621 0.063274 3.188978 20 1 0 -0.542183 0.873731 1.882695 21 1 0 -0.548200 -0.881661 1.883719 22 1 0 0.438821 -0.946266 -0.376684 23 1 0 -0.998633 0.055172 -0.402657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532248 0.000000 3 C 2.531032 1.531386 0.000000 4 C 2.958116 2.531827 1.533344 0.000000 5 C 2.535494 2.950526 2.546201 1.511225 0.000000 6 C 1.537821 2.550290 2.986478 2.558936 1.518537 7 C 2.559762 3.922657 4.417561 3.921186 2.551849 8 H 2.811441 4.248439 4.649654 4.312388 2.946129 9 H 2.821704 4.233251 5.036195 4.709846 3.475392 10 H 3.513519 4.731608 5.023286 4.212498 2.754305 11 H 2.147126 2.776419 3.327869 2.769995 2.051639 12 O 3.056516 3.642916 3.052207 2.463529 1.583731 13 H 3.413571 4.308714 3.940965 3.332821 2.149469 14 H 3.926498 4.274572 3.365897 2.646672 2.144611 15 H 3.496303 3.960075 3.504274 2.178397 1.087926 16 H 3.385849 2.831915 2.169697 1.095418 2.080201 17 H 3.948466 3.492136 2.189365 1.093358 2.152565 18 H 2.825976 2.161017 1.094244 2.163416 2.886207 19 H 3.480718 2.171668 1.091816 2.149539 3.466775 20 H 2.159738 1.095723 2.159570 2.820074 3.332264 21 H 2.162342 1.092483 2.163401 3.477058 3.952813 22 H 1.095270 2.163611 2.824178 3.380983 2.869806 23 H 1.092430 2.169768 3.479433 3.944699 3.459784 6 7 8 9 10 6 C 0.000000 7 C 1.532447 0.000000 8 H 2.195188 1.094508 0.000000 9 H 2.160137 1.090634 1.748802 0.000000 10 H 2.187118 1.092339 1.776621 1.764067 0.000000 11 H 1.097722 2.134653 3.067841 2.435108 2.508475 12 O 2.487264 2.964873 2.750378 3.994214 3.238803 13 H 2.697623 2.626259 2.187492 3.669855 2.786952 14 H 3.350981 3.860963 3.646896 4.917854 3.974862 15 H 2.181017 2.783371 3.281063 3.736601 2.539083 16 H 2.845803 4.241685 4.858444 4.898343 4.423826 17 H 3.491440 4.698244 4.977825 5.590577 4.848726 18 H 3.412565 4.640528 4.614539 5.333940 5.293581 19 H 3.969210 5.448481 5.733018 6.023824 6.013466 20 H 2.834600 4.242516 4.798219 4.413540 4.948065 21 H 3.490856 4.715849 4.896592 4.915137 5.623182 22 H 2.163698 2.788029 2.594835 3.162010 3.784699 23 H 2.148910 2.763446 3.085335 2.582323 3.776885 11 12 13 14 15 11 H 0.000000 12 O 3.397500 0.000000 13 H 3.655243 0.975524 0.000000 14 H 4.149331 0.975607 1.574410 0.000000 15 H 2.422641 2.110908 2.400145 2.409633 0.000000 16 H 2.612126 3.395735 4.162900 3.601175 2.431025 17 H 3.755746 2.648759 3.550041 2.412695 2.497925 18 H 4.024120 2.782196 3.662487 3.001821 3.871479 19 H 4.125867 4.028354 4.956488 4.183759 4.306782 20 H 2.615640 4.374644 5.021366 4.987566 4.179634 21 H 3.775802 4.394931 5.038310 5.003220 4.997719 22 H 3.054098 2.779296 3.042140 3.645187 3.857200 23 H 2.460554 4.037095 4.241202 4.950003 4.303985 16 17 18 19 20 16 H 0.000000 17 H 1.743906 0.000000 18 H 3.068012 2.492936 0.000000 19 H 2.458359 2.519002 1.751913 0.000000 20 H 2.680284 3.827522 3.060385 2.469605 0.000000 21 H 3.827895 4.324251 2.463728 2.521038 1.755403 22 H 4.067416 4.196694 2.679775 3.826100 3.062606 23 H 4.196281 4.978648 3.823534 4.313750 2.470065 21 22 23 21 H 0.000000 22 H 2.467348 0.000000 23 H 2.511585 1.752092 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.011326 -1.423463 -0.449398 2 6 0 1.485574 -1.322237 -0.138228 3 6 0 1.972030 0.128621 -0.197495 4 6 0 1.144767 1.034217 0.722655 5 6 0 -0.346788 0.893314 0.524634 6 6 0 -0.861603 -0.534372 0.473336 7 6 0 -2.362803 -0.633129 0.181720 8 1 0 -2.598872 -0.404476 -0.862281 9 1 0 -2.705531 -1.653563 0.357028 10 1 0 -2.945071 0.030299 0.825172 11 1 0 -0.705813 -0.872205 1.506095 12 8 0 -0.647142 1.533154 -0.892616 13 1 0 -1.599659 1.526504 -1.103126 14 1 0 -0.340700 2.458069 -0.941948 15 1 0 -0.924175 1.521080 1.199999 16 1 0 1.314063 0.762873 1.770344 17 1 0 1.443994 2.082384 0.637553 18 1 0 1.912427 0.495114 -1.226815 19 1 0 3.021695 0.194939 0.095538 20 1 0 1.678596 -1.731477 0.859707 21 1 0 2.052483 -1.934556 -0.843351 22 1 0 -0.192252 -1.142261 -1.492378 23 1 0 -0.353155 -2.455663 -0.343938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6259335 1.8805402 1.3603718 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28259 -10.28633 -10.20526 -10.19717 -10.17789 Alpha occ. eigenvalues -- -10.17762 -10.17703 -10.17247 -1.17205 -0.87303 Alpha occ. eigenvalues -- -0.79502 -0.77843 -0.70601 -0.67440 -0.64723 Alpha occ. eigenvalues -- -0.61876 -0.60491 -0.54648 -0.50911 -0.47388 Alpha occ. eigenvalues -- -0.46951 -0.45487 -0.44472 -0.42791 -0.40861 Alpha occ. eigenvalues -- -0.39832 -0.38703 -0.38508 -0.35852 -0.33899 Alpha occ. eigenvalues -- -0.33199 -0.32713 Alpha virt. eigenvalues -- -0.03822 0.00711 0.01164 0.01395 0.02078 Alpha virt. eigenvalues -- 0.03306 0.04073 0.04654 0.05276 0.05460 Alpha virt. eigenvalues -- 0.06515 0.07325 0.08296 0.08358 0.08927 Alpha virt. eigenvalues -- 0.09227 0.09701 0.10975 0.12272 0.12924 Alpha virt. eigenvalues -- 0.12962 0.13454 0.13991 0.14778 0.15475 Alpha virt. eigenvalues -- 0.16035 0.16637 0.17209 0.17423 0.17817 Alpha virt. eigenvalues -- 0.18177 0.18488 0.19171 0.19589 0.20580 Alpha virt. eigenvalues -- 0.21442 0.21832 0.22739 0.23032 0.24082 Alpha virt. eigenvalues -- 0.24412 0.24977 0.25440 0.25862 0.26743 Alpha virt. eigenvalues -- 0.27710 0.28274 0.28653 0.29051 0.30300 Alpha virt. eigenvalues -- 0.31388 0.32705 0.32936 0.33812 0.37598 Alpha virt. eigenvalues -- 0.39052 0.40323 0.41533 0.42969 0.43576 Alpha virt. eigenvalues -- 0.45020 0.46889 0.49601 0.49984 0.50136 Alpha virt. eigenvalues -- 0.52845 0.53308 0.53358 0.54185 0.54575 Alpha virt. eigenvalues -- 0.55815 0.56789 0.58252 0.59154 0.59679 Alpha virt. eigenvalues -- 0.61841 0.62164 0.62759 0.63767 0.64395 Alpha virt. eigenvalues -- 0.65239 0.66793 0.67943 0.68250 0.69849 Alpha virt. eigenvalues -- 0.70446 0.71394 0.72993 0.73478 0.73912 Alpha virt. eigenvalues -- 0.74595 0.77097 0.79111 0.80788 0.82526 Alpha virt. eigenvalues -- 0.83727 0.85826 0.88210 0.89487 0.91022 Alpha virt. eigenvalues -- 0.93448 0.94154 0.95818 0.97353 0.99776 Alpha virt. eigenvalues -- 1.01488 1.02952 1.04151 1.06330 1.07488 Alpha virt. eigenvalues -- 1.10696 1.11299 1.14192 1.17685 1.21009 Alpha virt. eigenvalues -- 1.21471 1.22789 1.24376 1.25458 1.27351 Alpha virt. eigenvalues -- 1.28055 1.29358 1.31076 1.32260 1.32998 Alpha virt. eigenvalues -- 1.34188 1.35443 1.37148 1.38040 1.39027 Alpha virt. eigenvalues -- 1.39439 1.41171 1.43734 1.44654 1.47478 Alpha virt. eigenvalues -- 1.49757 1.50469 1.53596 1.56780 1.57980 Alpha virt. eigenvalues -- 1.63536 1.69303 1.71566 1.74222 1.76406 Alpha virt. eigenvalues -- 1.76742 1.78603 1.80737 1.85735 1.88142 Alpha virt. eigenvalues -- 1.89466 1.91386 1.94489 1.97106 1.98056 Alpha virt. eigenvalues -- 2.02419 2.02770 2.06376 2.09426 2.12600 Alpha virt. eigenvalues -- 2.13688 2.15596 2.18155 2.19460 2.21335 Alpha virt. eigenvalues -- 2.21493 2.24645 2.27444 2.28921 2.31554 Alpha virt. eigenvalues -- 2.33596 2.34359 2.35151 2.35938 2.36697 Alpha virt. eigenvalues -- 2.38587 2.40293 2.43876 2.45927 2.48805 Alpha virt. eigenvalues -- 2.50055 2.52501 2.54947 2.57571 2.60740 Alpha virt. eigenvalues -- 2.63385 2.65423 2.67844 2.70804 2.73616 Alpha virt. eigenvalues -- 2.75460 2.77950 2.82074 2.82650 2.83658 Alpha virt. eigenvalues -- 2.84399 2.84665 2.86704 2.87501 2.92361 Alpha virt. eigenvalues -- 2.93048 2.96853 2.97306 3.02149 3.04871 Alpha virt. eigenvalues -- 3.14372 3.21457 3.25685 3.26902 3.28474 Alpha virt. eigenvalues -- 3.30091 3.32317 3.34788 3.35185 3.40799 Alpha virt. eigenvalues -- 3.41697 3.43956 3.46820 3.47811 3.49220 Alpha virt. eigenvalues -- 3.51129 3.53567 3.54986 3.56409 3.56800 Alpha virt. eigenvalues -- 3.59122 3.59800 3.62293 3.63365 3.64291 Alpha virt. eigenvalues -- 3.66215 3.68724 3.69794 3.70396 3.73935 Alpha virt. eigenvalues -- 3.74983 3.76236 3.77773 3.82000 3.85043 Alpha virt. eigenvalues -- 3.86824 3.95755 3.99083 4.06879 4.12064 Alpha virt. eigenvalues -- 4.21649 4.22611 4.25362 4.26038 4.26613 Alpha virt. eigenvalues -- 4.29038 4.34042 4.39068 4.43448 4.51334 Alpha virt. eigenvalues -- 4.51623 4.55897 4.59471 5.03394 5.47745 Alpha virt. eigenvalues -- 5.73880 6.87755 6.95648 6.97907 7.12344 Alpha virt. eigenvalues -- 7.18931 23.82136 23.88536 23.92417 23.97941 Alpha virt. eigenvalues -- 23.98909 24.02359 24.11547 49.85483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.553281 0.053749 -0.099757 0.164837 -0.081079 0.003414 2 C 0.053749 5.466180 0.117492 -0.060685 0.025834 0.041149 3 C -0.099757 0.117492 5.316822 0.034570 0.022336 0.021863 4 C 0.164837 -0.060685 0.034570 5.553830 0.140351 -0.065340 5 C -0.081079 0.025834 0.022336 0.140351 5.107646 0.272560 6 C 0.003414 0.041149 0.021863 -0.065340 0.272560 5.129060 7 C -0.037459 -0.049887 0.020087 -0.081183 -0.004008 0.082941 8 H -0.016772 -0.002727 -0.002175 -0.004785 -0.034029 0.022898 9 H -0.029040 -0.000019 0.000539 -0.000515 0.025739 -0.043200 10 H 0.023195 -0.001310 0.001584 0.003913 -0.018662 -0.045062 11 H -0.042577 -0.015797 0.009311 -0.017972 -0.057704 0.457898 12 O -0.002223 -0.021480 -0.005712 0.007956 0.079492 -0.020559 13 H -0.020088 0.003950 0.008379 -0.013645 0.009233 0.019238 14 H 0.012059 0.000823 -0.017296 0.019959 0.007455 -0.005824 15 H -0.002055 0.000367 -0.002151 -0.011102 0.447503 -0.035969 16 H 0.007462 -0.007162 -0.052004 0.460058 -0.062925 -0.004486 17 H -0.010933 0.016742 -0.033953 0.377303 0.006581 -0.001940 18 H -0.006552 -0.069120 0.487743 -0.078580 0.000499 0.008554 19 H 0.017224 -0.036335 0.401389 -0.022811 0.007652 -0.002615 20 H -0.076397 0.444118 -0.039337 -0.015473 0.009301 0.016673 21 H -0.025865 0.422299 -0.039506 0.016455 -0.005932 -0.006450 22 H 0.458150 -0.061045 0.000862 0.005982 -0.018060 -0.037213 23 H 0.402284 -0.007591 0.013407 -0.005876 0.019145 -0.046088 7 8 9 10 11 12 1 C -0.037459 -0.016772 -0.029040 0.023195 -0.042577 -0.002223 2 C -0.049887 -0.002727 -0.000019 -0.001310 -0.015797 -0.021480 3 C 0.020087 -0.002175 0.000539 0.001584 0.009311 -0.005712 4 C -0.081183 -0.004785 -0.000515 0.003913 -0.017972 0.007956 5 C -0.004008 -0.034029 0.025739 -0.018662 -0.057704 0.079492 6 C 0.082941 0.022898 -0.043200 -0.045062 0.457898 -0.020559 7 C 5.449148 0.393710 0.429825 0.415100 -0.016941 0.008975 8 H 0.393710 0.542845 -0.026267 -0.030607 0.006894 0.004376 9 H 0.429825 -0.026267 0.517869 -0.021221 -0.008239 -0.001102 10 H 0.415100 -0.030607 -0.021221 0.526279 -0.005659 -0.000504 11 H -0.016941 0.006894 -0.008239 -0.005659 0.558653 0.008709 12 O 0.008975 0.004376 -0.001102 -0.000504 0.008709 7.579689 13 H 0.006528 0.003473 -0.000215 -0.001364 -0.000213 0.317702 14 H -0.005399 0.000466 -0.000017 -0.000072 -0.000097 0.315569 15 H -0.012606 -0.000185 -0.000255 0.003887 -0.005445 -0.036810 16 H 0.005590 -0.000010 -0.000006 0.000002 -0.001802 0.007239 17 H -0.002785 0.000022 0.000015 -0.000018 0.000133 -0.005176 18 H 0.004590 -0.000038 0.000003 -0.000001 -0.000371 0.003400 19 H -0.000784 -0.000001 -0.000002 -0.000004 -0.000045 -0.001067 20 H 0.003356 0.000011 -0.000009 -0.000017 0.000906 -0.000108 21 H -0.001545 0.000024 -0.000014 0.000015 0.000142 0.000323 22 H -0.002602 0.003171 -0.000110 -0.000391 0.006393 0.002629 23 H -0.016854 -0.000300 0.004255 -0.000025 -0.008069 -0.001016 13 14 15 16 17 18 1 C -0.020088 0.012059 -0.002055 0.007462 -0.010933 -0.006552 2 C 0.003950 0.000823 0.000367 -0.007162 0.016742 -0.069120 3 C 0.008379 -0.017296 -0.002151 -0.052004 -0.033953 0.487743 4 C -0.013645 0.019959 -0.011102 0.460058 0.377303 -0.078580 5 C 0.009233 0.007455 0.447503 -0.062925 0.006581 0.000499 6 C 0.019238 -0.005824 -0.035969 -0.004486 -0.001940 0.008554 7 C 0.006528 -0.005399 -0.012606 0.005590 -0.002785 0.004590 8 H 0.003473 0.000466 -0.000185 -0.000010 0.000022 -0.000038 9 H -0.000215 -0.000017 -0.000255 -0.000006 0.000015 0.000003 10 H -0.001364 -0.000072 0.003887 0.000002 -0.000018 -0.000001 11 H -0.000213 -0.000097 -0.005445 -0.001802 0.000133 -0.000371 12 O 0.317702 0.315569 -0.036810 0.007239 -0.005176 0.003400 13 H 0.318554 -0.018289 -0.001440 -0.000317 0.000937 -0.000109 14 H -0.018289 0.314585 -0.000891 -0.000576 0.002014 -0.000291 15 H -0.001440 -0.000891 0.489044 -0.004760 -0.005978 -0.000253 16 H -0.000317 -0.000576 -0.004760 0.506594 -0.023062 0.005961 17 H 0.000937 0.002014 -0.005978 -0.023062 0.535930 -0.005287 18 H -0.000109 -0.000291 -0.000253 0.005961 -0.005287 0.558006 19 H 0.000010 0.000056 -0.000149 -0.007217 -0.004226 -0.034929 20 H 0.000015 0.000018 -0.000231 0.000823 -0.000054 0.006838 21 H -0.000014 -0.000002 0.000116 -0.000079 -0.000310 -0.006816 22 H -0.000212 -0.000069 -0.000376 -0.000260 -0.000006 0.000243 23 H 0.000077 0.000001 -0.000166 0.000009 0.000110 -0.000075 19 20 21 22 23 1 C 0.017224 -0.076397 -0.025865 0.458150 0.402284 2 C -0.036335 0.444118 0.422299 -0.061045 -0.007591 3 C 0.401389 -0.039337 -0.039506 0.000862 0.013407 4 C -0.022811 -0.015473 0.016455 0.005982 -0.005876 5 C 0.007652 0.009301 -0.005932 -0.018060 0.019145 6 C -0.002615 0.016673 -0.006450 -0.037213 -0.046088 7 C -0.000784 0.003356 -0.001545 -0.002602 -0.016854 8 H -0.000001 0.000011 0.000024 0.003171 -0.000300 9 H -0.000002 -0.000009 -0.000014 -0.000110 0.004255 10 H -0.000004 -0.000017 0.000015 -0.000391 -0.000025 11 H -0.000045 0.000906 0.000142 0.006393 -0.008069 12 O -0.001067 -0.000108 0.000323 0.002629 -0.001016 13 H 0.000010 0.000015 -0.000014 -0.000212 0.000077 14 H 0.000056 0.000018 -0.000002 -0.000069 0.000001 15 H -0.000149 -0.000231 0.000116 -0.000376 -0.000166 16 H -0.007217 0.000823 -0.000079 -0.000260 0.000009 17 H -0.004226 -0.000054 -0.000310 -0.000006 0.000110 18 H -0.034929 0.006838 -0.006816 0.000243 -0.000075 19 H 0.571348 -0.007013 -0.003973 -0.000147 -0.000306 20 H -0.007013 0.572465 -0.036629 0.006647 -0.006960 21 H -0.003973 -0.036629 0.578563 -0.006423 -0.004573 22 H -0.000147 0.006647 -0.006423 0.551731 -0.036336 23 H -0.000306 -0.006960 -0.004573 -0.036336 0.572713 Mulliken charges: 1 1 C -0.244859 2 C -0.259546 3 C -0.164493 4 C -0.407249 5 C 0.101072 6 C 0.238497 7 C -0.587796 8 H 0.140003 9 H 0.151986 10 H 0.150943 11 H 0.131891 12 O -0.240302 13 H 0.367809 14 H 0.375821 15 H 0.179902 16 H 0.170928 17 H 0.153941 18 H 0.126584 19 H 0.123944 20 H 0.121054 21 H 0.120195 22 H 0.127443 23 H 0.122232 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004817 2 C -0.018298 3 C 0.086035 4 C -0.082380 5 C 0.280974 6 C 0.370388 7 C -0.144864 12 O 0.503328 Electronic spatial extent (au): = 1009.8127 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0600 Y= 6.3786 Z= -0.8868 Tot= 7.1300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2060 YY= -32.7867 ZZ= -44.9988 XY= -4.2610 XZ= 2.8750 YZ= -4.7417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5422 YY= 6.8771 ZZ= -5.3350 XY= -4.2610 XZ= 2.8750 YZ= -4.7417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8800 YYY= 47.0899 ZZZ= -4.1608 XYY= -11.9421 XXY= 11.6923 XXZ= -4.6689 XZZ= -5.5431 YZZ= 11.1255 YYZ= -13.0707 XYZ= 6.3606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.2409 YYYY= -346.1765 ZZZZ= -171.7218 XXXY= -17.5251 XXXZ= 13.8190 YYYX= -19.0157 YYYZ= -42.1286 ZZZX= 10.2945 ZZZY= -15.1953 XXYY= -173.2481 XXZZ= -136.6906 YYZZ= -88.3325 XXYZ= -9.7433 YYXZ= 8.5858 ZZXY= -11.4120 N-N= 4.285960392346D+02 E-N=-1.660729281918D+03 KE= 3.492471614757D+02 B after Tr= -0.008582 0.001239 -0.003561 Rot= 0.999991 -0.000311 -0.004186 -0.000754 Ang= -0.49 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 O,5,B11,6,A10,1,D9,0 H,12,B12,5,A11,6,D10,0 H,12,B13,5,A12,6,D11,0 H,5,B14,6,A13,1,D12,0 H,4,B15,3,A14,2,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53224776 B2=1.53138603 B3=1.53334371 B4=1.51122545 B5=1.53782058 B6=1.53244718 B7=1.09450832 B8=1.09063385 B9=1.09233903 B10=1.0977216 B11=1.58373112 B12=0.97552357 B13=0.97560714 B14=1.0879263 B15=1.0954184 B16=1.09335842 B17=1.09424379 B18=1.09181647 B19=1.09572283 B20=1.09248291 B21=1.09526957 B22=1.09243021 A1=111.41123911 A2=111.40386742 A3=113.50284431 A4=112.34025091 A5=112.96669819 A6=112.29263717 A7=109.72753942 A8=111.77385068 A9=107.94581726 A10=106.57746822 A11=112.0571586 A12=111.63520623 A13=112.55385896 A14=110.13709917 A15=111.82853063 A16=109.65882701 A17=110.64358706 A18=109.41325472 A19=109.80651716 A20=109.74303285 A21=110.39585561 D1=54.81847293 D2=-50.56581876 D3=-55.50685006 D4=-179.54476667 D5=-55.68027175 D6=62.33186269 D7=-178.10644399 D8=-61.00812419 D9=69.84861859 D10=59.423107 D11=-179.81016622 D12=-178.17893774 D13=66.52231936 D14=-176.33383868 D15=-66.83168984 D16=175.9479513 D17=65.66417954 D18=-177.56318536 D19=66.3906343 D20=-176.60663297 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\2 9-Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohex anol isomer 3\\1,1\C,0.0188181858,-0.0037952727,-0.0093120888\C,-0.000 3977563,-0.0080619612,1.5228092284\C,1.4181702416,-0.0058524575,2.0997 001544\C,2.2432531829,1.1646856867,1.5517754187\C,2.2085859082,1.27319 94328,0.0448496357\C,0.8284589518,1.1722820074,-0.5804654902\C,0.84788 00321,1.1967211559,-2.1125946981\H,1.2189129837,0.2590595268,-2.538122 2202\H,-0.1666938723,1.3250057814,-2.4916264261\H,1.4549230067,2.01945 56364,-2.4970571249\H,0.3549984013,2.1038040488,-0.2441702222\O,3.0375 152126,0.0330470178,-0.4872240847\H,3.1085394527,0.0301127656,-1.46015 42871\H,3.943501421,0.0240236472,-0.1253997428\H,2.7760098363,2.121870 9134,-0.3311429659\H,1.8330425794,2.1153038394,1.9095377155\H,3.276230 388,1.1363170355,1.9089671796\H,1.9144330483,-0.9512317855,1.860220262 8\H,1.390621285,0.0632743888,3.1889777741\H,-0.5421834514,0.8737309277 ,1.8826954354\H,-0.5482003265,-0.8816611927,1.8837186975\H,0.438821143 ,-0.9462658346,-0.3766840838\H,-0.9986328183,0.0551722411,-0.402656785 5\\Version=ES64L-G16RevC.01\State=1-A\HF=-350.9285388\RMSD=5.815e-09\R MSF=1.459e-05\Dipole=2.5943424,0.1987637,-1.0481991\Quadrupole=6.19752 88,-5.2234165,-0.9741123,-1.6661637,-3.4520606,0.7835675\PG=C01 [X(C7H 15O1)]\\@ The archive entry for this job was punched. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 2 hours 56 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 14 minutes 49.9 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 12:29:43 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.chk" --------------------------------------------------------------- C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexanol isomer 3 --------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0188181858,-0.0037952727,-0.0093120888 C,0,-0.0003977563,-0.0080619612,1.5228092284 C,0,1.4181702416,-0.0058524575,2.0997001544 C,0,2.2432531829,1.1646856867,1.5517754187 C,0,2.2085859082,1.2731994328,0.0448496357 C,0,0.8284589518,1.1722820074,-0.5804654902 C,0,0.8478800321,1.1967211559,-2.1125946981 H,0,1.2189129837,0.2590595268,-2.5381222202 H,0,-0.1666938723,1.3250057814,-2.4916264261 H,0,1.4549230067,2.0194556364,-2.4970571249 H,0,0.3549984013,2.1038040488,-0.2441702222 O,0,3.0375152126,0.0330470178,-0.4872240847 H,0,3.1085394527,0.0301127656,-1.4601542871 H,0,3.943501421,0.0240236472,-0.1253997428 H,0,2.7760098363,2.1218709134,-0.3311429659 H,0,1.8330425794,2.1153038394,1.9095377155 H,0,3.276230388,1.1363170355,1.9089671796 H,0,1.9144330483,-0.9512317855,1.8602202628 H,0,1.390621285,0.0632743888,3.1889777741 H,0,-0.5421834514,0.8737309277,1.8826954354 H,0,-0.5482003265,-0.8816611927,1.8837186975 H,0,0.438821143,-0.9462658346,-0.3766840838 H,0,-0.9986328183,0.0551722411,-0.4026567855 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5378 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0953 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0924 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5314 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0957 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0925 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5333 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0942 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0918 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5112 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0934 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5185 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.5837 calculate D2E/DX2 analytically ! ! R16 R(5,15) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5324 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0977 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0906 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0923 calculate D2E/DX2 analytically ! ! R22 R(12,13) 0.9755 calculate D2E/DX2 analytically ! ! R23 R(12,14) 0.9756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3403 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.743 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.3959 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.3666 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.3813 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.429 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4112 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.4133 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.8065 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.4593 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.9496 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.6834 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4039 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.6588 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.6436 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 109.712 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.769 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.5283 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5028 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 110.1371 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 111.8285 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 104.7597 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 110.4444 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 105.6415 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.2579 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 105.4723 calculate D2E/DX2 analytically ! ! A27 A(4,5,15) 112.8718 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 106.5775 calculate D2E/DX2 analytically ! ! A29 A(6,5,15) 112.5539 calculate D2E/DX2 analytically ! ! A30 A(12,5,15) 102.8119 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.1098 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 112.9667 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 107.9458 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 113.5235 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 102.0901 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 107.3511 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 112.2926 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 109.7275 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 111.7739 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.3203 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 108.6645 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.822 calculate D2E/DX2 analytically ! ! A43 A(5,12,13) 112.0572 calculate D2E/DX2 analytically ! ! A44 A(5,12,14) 111.6352 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 107.5926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.5069 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.6642 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.5632 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.3906 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.4383 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -55.6657 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.6066 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.4356 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 61.337 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 50.6589 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -179.5448 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -61.0081 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -71.4525 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 58.3438 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,11) 176.8804 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 172.9078 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -57.2958 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,11) 61.2408 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.8185 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -66.8317 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 175.948 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -66.3257 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 172.0242 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 54.8038 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 176.7921 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 55.1419 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -62.0784 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -50.5658 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,16) 66.5223 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,17) -176.3338 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 71.0534 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,16) -171.8584 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,17) -54.7146 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -172.7836 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,16) -55.6955 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,17) 61.4484 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 47.2669 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -69.9867 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,15) 178.5141 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -72.918 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,12) 169.8284 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,15) 58.3291 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) 173.7678 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,12) 56.5142 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,15) -54.985 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -46.7804 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -176.2882 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 68.5057 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) 69.8486 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -59.6592 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -174.8653 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,1) -178.1789 calculate D2E/DX2 analytically ! ! D53 D(15,5,6,7) 52.3133 calculate D2E/DX2 analytically ! ! D54 D(15,5,6,11) -62.8929 calculate D2E/DX2 analytically ! ! D55 D(4,5,12,13) -177.5974 calculate D2E/DX2 analytically ! ! D56 D(4,5,12,14) -56.8307 calculate D2E/DX2 analytically ! ! D57 D(6,5,12,13) 59.4231 calculate D2E/DX2 analytically ! ! D58 D(6,5,12,14) -179.8102 calculate D2E/DX2 analytically ! ! D59 D(15,5,12,13) -59.1383 calculate D2E/DX2 analytically ! ! D60 D(15,5,12,14) 61.6284 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,8) -55.6803 calculate D2E/DX2 analytically ! ! D62 D(1,6,7,9) 62.3319 calculate D2E/DX2 analytically ! ! D63 D(1,6,7,10) -178.1064 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,8) 73.3929 calculate D2E/DX2 analytically ! ! D65 D(5,6,7,9) -168.595 calculate D2E/DX2 analytically ! ! D66 D(5,6,7,10) -49.0333 calculate D2E/DX2 analytically ! ! D67 D(11,6,7,8) -174.5624 calculate D2E/DX2 analytically ! ! D68 D(11,6,7,9) -56.5502 calculate D2E/DX2 analytically ! ! D69 D(11,6,7,10) 63.0115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018818 -0.003795 -0.009312 2 6 0 -0.000398 -0.008062 1.522809 3 6 0 1.418170 -0.005852 2.099700 4 6 0 2.243253 1.164686 1.551775 5 6 0 2.208586 1.273199 0.044850 6 6 0 0.828459 1.172282 -0.580465 7 6 0 0.847880 1.196721 -2.112595 8 1 0 1.218913 0.259060 -2.538122 9 1 0 -0.166694 1.325006 -2.491626 10 1 0 1.454923 2.019456 -2.497057 11 1 0 0.354998 2.103804 -0.244170 12 8 0 3.037515 0.033047 -0.487224 13 1 0 3.108539 0.030113 -1.460154 14 1 0 3.943501 0.024024 -0.125400 15 1 0 2.776010 2.121871 -0.331143 16 1 0 1.833043 2.115304 1.909538 17 1 0 3.276230 1.136317 1.908967 18 1 0 1.914433 -0.951232 1.860220 19 1 0 1.390621 0.063274 3.188978 20 1 0 -0.542183 0.873731 1.882695 21 1 0 -0.548200 -0.881661 1.883719 22 1 0 0.438821 -0.946266 -0.376684 23 1 0 -0.998633 0.055172 -0.402657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532248 0.000000 3 C 2.531032 1.531386 0.000000 4 C 2.958116 2.531827 1.533344 0.000000 5 C 2.535494 2.950526 2.546201 1.511225 0.000000 6 C 1.537821 2.550290 2.986478 2.558936 1.518537 7 C 2.559762 3.922657 4.417561 3.921186 2.551849 8 H 2.811441 4.248439 4.649654 4.312388 2.946129 9 H 2.821704 4.233251 5.036195 4.709846 3.475392 10 H 3.513519 4.731608 5.023286 4.212498 2.754305 11 H 2.147126 2.776419 3.327869 2.769995 2.051639 12 O 3.056516 3.642916 3.052207 2.463529 1.583731 13 H 3.413571 4.308714 3.940965 3.332821 2.149469 14 H 3.926498 4.274572 3.365897 2.646672 2.144611 15 H 3.496303 3.960075 3.504274 2.178397 1.087926 16 H 3.385849 2.831915 2.169697 1.095418 2.080201 17 H 3.948466 3.492136 2.189365 1.093358 2.152565 18 H 2.825976 2.161017 1.094244 2.163416 2.886207 19 H 3.480718 2.171668 1.091816 2.149539 3.466775 20 H 2.159738 1.095723 2.159570 2.820074 3.332264 21 H 2.162342 1.092483 2.163401 3.477058 3.952813 22 H 1.095270 2.163611 2.824178 3.380983 2.869806 23 H 1.092430 2.169768 3.479433 3.944699 3.459784 6 7 8 9 10 6 C 0.000000 7 C 1.532447 0.000000 8 H 2.195188 1.094508 0.000000 9 H 2.160137 1.090634 1.748802 0.000000 10 H 2.187118 1.092339 1.776621 1.764067 0.000000 11 H 1.097722 2.134653 3.067841 2.435108 2.508475 12 O 2.487264 2.964873 2.750378 3.994214 3.238803 13 H 2.697623 2.626259 2.187492 3.669855 2.786952 14 H 3.350981 3.860963 3.646896 4.917854 3.974862 15 H 2.181017 2.783371 3.281063 3.736601 2.539083 16 H 2.845803 4.241685 4.858444 4.898343 4.423826 17 H 3.491440 4.698244 4.977825 5.590577 4.848726 18 H 3.412565 4.640528 4.614539 5.333940 5.293581 19 H 3.969210 5.448481 5.733018 6.023824 6.013466 20 H 2.834600 4.242516 4.798219 4.413540 4.948065 21 H 3.490856 4.715849 4.896592 4.915137 5.623182 22 H 2.163698 2.788029 2.594835 3.162010 3.784699 23 H 2.148910 2.763446 3.085335 2.582323 3.776885 11 12 13 14 15 11 H 0.000000 12 O 3.397500 0.000000 13 H 3.655243 0.975524 0.000000 14 H 4.149331 0.975607 1.574410 0.000000 15 H 2.422641 2.110908 2.400145 2.409633 0.000000 16 H 2.612126 3.395735 4.162900 3.601175 2.431025 17 H 3.755746 2.648759 3.550041 2.412695 2.497925 18 H 4.024120 2.782196 3.662487 3.001821 3.871479 19 H 4.125867 4.028354 4.956488 4.183759 4.306782 20 H 2.615640 4.374644 5.021366 4.987566 4.179634 21 H 3.775802 4.394931 5.038310 5.003220 4.997719 22 H 3.054098 2.779296 3.042140 3.645187 3.857200 23 H 2.460554 4.037095 4.241202 4.950003 4.303985 16 17 18 19 20 16 H 0.000000 17 H 1.743906 0.000000 18 H 3.068012 2.492936 0.000000 19 H 2.458359 2.519002 1.751913 0.000000 20 H 2.680284 3.827522 3.060385 2.469605 0.000000 21 H 3.827895 4.324251 2.463728 2.521038 1.755403 22 H 4.067416 4.196694 2.679775 3.826100 3.062606 23 H 4.196281 4.978648 3.823534 4.313750 2.470065 21 22 23 21 H 0.000000 22 H 2.467348 0.000000 23 H 2.511585 1.752092 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 -0.011326 -1.423463 -0.449398 2 6 0 1.485574 -1.322237 -0.138228 3 6 0 1.972030 0.128621 -0.197495 4 6 0 1.144767 1.034217 0.722655 5 6 0 -0.346788 0.893314 0.524634 6 6 0 -0.861603 -0.534372 0.473336 7 6 0 -2.362803 -0.633129 0.181720 8 1 0 -2.598872 -0.404476 -0.862281 9 1 0 -2.705531 -1.653563 0.357028 10 1 0 -2.945071 0.030299 0.825172 11 1 0 -0.705813 -0.872205 1.506095 12 8 0 -0.647142 1.533154 -0.892616 13 1 0 -1.599659 1.526504 -1.103126 14 1 0 -0.340700 2.458069 -0.941948 15 1 0 -0.924175 1.521080 1.199999 16 1 0 1.314063 0.762873 1.770344 17 1 0 1.443994 2.082384 0.637553 18 1 0 1.912427 0.495114 -1.226815 19 1 0 3.021695 0.194939 0.095538 20 1 0 1.678596 -1.731477 0.859707 21 1 0 2.052483 -1.934556 -0.843351 22 1 0 -0.192252 -1.142261 -1.492378 23 1 0 -0.353155 -2.455663 -0.343938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6259335 1.8805402 1.3603718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 428.5960392346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.32D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557307/Gau-5126.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= 6750000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1482 206. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 353. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1470 1420. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.928538797 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.78132595D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 5.12D+01 1.49D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 2.88D+00 1.55D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 4.43D-02 2.58D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 9.59D-05 1.16D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 1.23D-07 4.15D-05. 32 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 1.13D-10 8.68D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 1.20D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 380 with 72 vectors. Isotropic polarizability for W= 0.000000 107.09 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28259 -10.28633 -10.20526 -10.19717 -10.17789 Alpha occ. eigenvalues -- -10.17762 -10.17703 -10.17247 -1.17205 -0.87303 Alpha occ. eigenvalues -- -0.79502 -0.77843 -0.70601 -0.67440 -0.64723 Alpha occ. eigenvalues -- -0.61876 -0.60491 -0.54648 -0.50911 -0.47388 Alpha occ. eigenvalues -- -0.46951 -0.45487 -0.44472 -0.42791 -0.40861 Alpha occ. eigenvalues -- -0.39832 -0.38703 -0.38508 -0.35852 -0.33899 Alpha occ. eigenvalues -- -0.33199 -0.32713 Alpha virt. eigenvalues -- -0.03822 0.00711 0.01164 0.01395 0.02078 Alpha virt. eigenvalues -- 0.03306 0.04073 0.04654 0.05276 0.05460 Alpha virt. eigenvalues -- 0.06515 0.07325 0.08296 0.08358 0.08927 Alpha virt. eigenvalues -- 0.09227 0.09701 0.10975 0.12272 0.12924 Alpha virt. eigenvalues -- 0.12962 0.13454 0.13991 0.14778 0.15475 Alpha virt. eigenvalues -- 0.16035 0.16637 0.17209 0.17423 0.17817 Alpha virt. eigenvalues -- 0.18177 0.18488 0.19171 0.19589 0.20580 Alpha virt. eigenvalues -- 0.21442 0.21832 0.22739 0.23032 0.24082 Alpha virt. eigenvalues -- 0.24412 0.24977 0.25440 0.25862 0.26743 Alpha virt. eigenvalues -- 0.27710 0.28274 0.28653 0.29051 0.30300 Alpha virt. eigenvalues -- 0.31388 0.32705 0.32936 0.33812 0.37598 Alpha virt. eigenvalues -- 0.39052 0.40323 0.41533 0.42969 0.43576 Alpha virt. eigenvalues -- 0.45020 0.46889 0.49601 0.49984 0.50136 Alpha virt. eigenvalues -- 0.52845 0.53308 0.53358 0.54185 0.54575 Alpha virt. eigenvalues -- 0.55815 0.56789 0.58252 0.59154 0.59679 Alpha virt. eigenvalues -- 0.61841 0.62164 0.62759 0.63767 0.64395 Alpha virt. eigenvalues -- 0.65239 0.66793 0.67943 0.68250 0.69849 Alpha virt. eigenvalues -- 0.70446 0.71394 0.72993 0.73478 0.73912 Alpha virt. eigenvalues -- 0.74595 0.77097 0.79111 0.80788 0.82526 Alpha virt. eigenvalues -- 0.83727 0.85826 0.88210 0.89487 0.91022 Alpha virt. eigenvalues -- 0.93448 0.94154 0.95818 0.97353 0.99776 Alpha virt. eigenvalues -- 1.01488 1.02952 1.04151 1.06330 1.07488 Alpha virt. eigenvalues -- 1.10696 1.11299 1.14192 1.17685 1.21009 Alpha virt. eigenvalues -- 1.21471 1.22789 1.24376 1.25458 1.27351 Alpha virt. eigenvalues -- 1.28055 1.29358 1.31076 1.32260 1.32998 Alpha virt. eigenvalues -- 1.34188 1.35443 1.37148 1.38040 1.39027 Alpha virt. eigenvalues -- 1.39439 1.41171 1.43734 1.44654 1.47478 Alpha virt. eigenvalues -- 1.49757 1.50469 1.53596 1.56780 1.57980 Alpha virt. eigenvalues -- 1.63536 1.69303 1.71566 1.74222 1.76406 Alpha virt. eigenvalues -- 1.76742 1.78603 1.80737 1.85735 1.88142 Alpha virt. eigenvalues -- 1.89466 1.91386 1.94489 1.97106 1.98056 Alpha virt. eigenvalues -- 2.02419 2.02770 2.06376 2.09426 2.12600 Alpha virt. eigenvalues -- 2.13688 2.15596 2.18155 2.19460 2.21335 Alpha virt. eigenvalues -- 2.21493 2.24645 2.27444 2.28921 2.31554 Alpha virt. eigenvalues -- 2.33596 2.34359 2.35151 2.35938 2.36697 Alpha virt. eigenvalues -- 2.38587 2.40293 2.43876 2.45927 2.48805 Alpha virt. eigenvalues -- 2.50055 2.52501 2.54947 2.57571 2.60740 Alpha virt. eigenvalues -- 2.63385 2.65423 2.67844 2.70804 2.73616 Alpha virt. eigenvalues -- 2.75460 2.77950 2.82074 2.82650 2.83658 Alpha virt. eigenvalues -- 2.84399 2.84665 2.86704 2.87501 2.92361 Alpha virt. eigenvalues -- 2.93048 2.96853 2.97306 3.02149 3.04871 Alpha virt. eigenvalues -- 3.14372 3.21457 3.25685 3.26902 3.28474 Alpha virt. eigenvalues -- 3.30091 3.32317 3.34788 3.35185 3.40799 Alpha virt. eigenvalues -- 3.41697 3.43956 3.46820 3.47811 3.49220 Alpha virt. eigenvalues -- 3.51129 3.53567 3.54986 3.56409 3.56800 Alpha virt. eigenvalues -- 3.59122 3.59800 3.62293 3.63365 3.64291 Alpha virt. eigenvalues -- 3.66215 3.68724 3.69794 3.70396 3.73935 Alpha virt. eigenvalues -- 3.74983 3.76236 3.77773 3.82000 3.85043 Alpha virt. eigenvalues -- 3.86824 3.95755 3.99083 4.06879 4.12064 Alpha virt. eigenvalues -- 4.21649 4.22611 4.25362 4.26038 4.26613 Alpha virt. eigenvalues -- 4.29038 4.34042 4.39068 4.43448 4.51334 Alpha virt. eigenvalues -- 4.51623 4.55897 4.59471 5.03394 5.47745 Alpha virt. eigenvalues -- 5.73880 6.87754 6.95648 6.97907 7.12344 Alpha virt. eigenvalues -- 7.18931 23.82136 23.88536 23.92417 23.97941 Alpha virt. eigenvalues -- 23.98909 24.02359 24.11547 49.85483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.553281 0.053749 -0.099757 0.164837 -0.081079 0.003414 2 C 0.053749 5.466180 0.117492 -0.060685 0.025834 0.041149 3 C -0.099757 0.117492 5.316823 0.034570 0.022336 0.021863 4 C 0.164837 -0.060685 0.034570 5.553830 0.140351 -0.065340 5 C -0.081079 0.025834 0.022336 0.140351 5.107646 0.272560 6 C 0.003414 0.041149 0.021863 -0.065340 0.272560 5.129059 7 C -0.037459 -0.049887 0.020086 -0.081183 -0.004008 0.082941 8 H -0.016772 -0.002727 -0.002175 -0.004785 -0.034029 0.022898 9 H -0.029040 -0.000019 0.000539 -0.000515 0.025739 -0.043200 10 H 0.023195 -0.001310 0.001584 0.003913 -0.018662 -0.045062 11 H -0.042577 -0.015797 0.009311 -0.017972 -0.057704 0.457898 12 O -0.002223 -0.021480 -0.005712 0.007956 0.079492 -0.020559 13 H -0.020088 0.003950 0.008379 -0.013645 0.009233 0.019238 14 H 0.012059 0.000823 -0.017296 0.019959 0.007455 -0.005824 15 H -0.002055 0.000367 -0.002151 -0.011102 0.447503 -0.035969 16 H 0.007462 -0.007162 -0.052004 0.460058 -0.062925 -0.004486 17 H -0.010933 0.016742 -0.033953 0.377303 0.006581 -0.001940 18 H -0.006552 -0.069120 0.487743 -0.078580 0.000499 0.008554 19 H 0.017224 -0.036335 0.401389 -0.022811 0.007652 -0.002615 20 H -0.076397 0.444118 -0.039337 -0.015473 0.009301 0.016673 21 H -0.025865 0.422299 -0.039506 0.016455 -0.005932 -0.006450 22 H 0.458150 -0.061045 0.000862 0.005982 -0.018060 -0.037213 23 H 0.402284 -0.007591 0.013407 -0.005876 0.019145 -0.046088 7 8 9 10 11 12 1 C -0.037459 -0.016772 -0.029040 0.023195 -0.042577 -0.002223 2 C -0.049887 -0.002727 -0.000019 -0.001310 -0.015797 -0.021480 3 C 0.020086 -0.002175 0.000539 0.001584 0.009311 -0.005712 4 C -0.081183 -0.004785 -0.000515 0.003913 -0.017972 0.007956 5 C -0.004008 -0.034029 0.025739 -0.018662 -0.057704 0.079492 6 C 0.082941 0.022898 -0.043200 -0.045062 0.457898 -0.020559 7 C 5.449148 0.393710 0.429825 0.415100 -0.016941 0.008975 8 H 0.393710 0.542845 -0.026267 -0.030607 0.006894 0.004376 9 H 0.429825 -0.026267 0.517869 -0.021221 -0.008239 -0.001102 10 H 0.415100 -0.030607 -0.021221 0.526279 -0.005659 -0.000504 11 H -0.016941 0.006894 -0.008239 -0.005659 0.558653 0.008709 12 O 0.008975 0.004376 -0.001102 -0.000504 0.008709 7.579689 13 H 0.006528 0.003473 -0.000215 -0.001364 -0.000213 0.317702 14 H -0.005399 0.000466 -0.000017 -0.000072 -0.000097 0.315569 15 H -0.012606 -0.000185 -0.000255 0.003887 -0.005445 -0.036810 16 H 0.005590 -0.000010 -0.000006 0.000002 -0.001802 0.007239 17 H -0.002785 0.000022 0.000015 -0.000018 0.000133 -0.005176 18 H 0.004590 -0.000038 0.000003 -0.000001 -0.000371 0.003400 19 H -0.000784 -0.000001 -0.000002 -0.000004 -0.000045 -0.001067 20 H 0.003356 0.000011 -0.000009 -0.000017 0.000906 -0.000108 21 H -0.001545 0.000024 -0.000014 0.000015 0.000142 0.000323 22 H -0.002602 0.003171 -0.000110 -0.000391 0.006393 0.002629 23 H -0.016854 -0.000300 0.004255 -0.000025 -0.008069 -0.001016 13 14 15 16 17 18 1 C -0.020088 0.012059 -0.002055 0.007462 -0.010933 -0.006552 2 C 0.003950 0.000823 0.000367 -0.007162 0.016742 -0.069120 3 C 0.008379 -0.017296 -0.002151 -0.052004 -0.033953 0.487743 4 C -0.013645 0.019959 -0.011102 0.460058 0.377303 -0.078580 5 C 0.009233 0.007455 0.447503 -0.062925 0.006581 0.000499 6 C 0.019238 -0.005824 -0.035969 -0.004486 -0.001940 0.008554 7 C 0.006528 -0.005399 -0.012606 0.005590 -0.002785 0.004590 8 H 0.003473 0.000466 -0.000185 -0.000010 0.000022 -0.000038 9 H -0.000215 -0.000017 -0.000255 -0.000006 0.000015 0.000003 10 H -0.001364 -0.000072 0.003887 0.000002 -0.000018 -0.000001 11 H -0.000213 -0.000097 -0.005445 -0.001802 0.000133 -0.000371 12 O 0.317702 0.315569 -0.036810 0.007239 -0.005176 0.003400 13 H 0.318554 -0.018289 -0.001440 -0.000317 0.000937 -0.000109 14 H -0.018289 0.314584 -0.000891 -0.000576 0.002014 -0.000291 15 H -0.001440 -0.000891 0.489044 -0.004760 -0.005978 -0.000253 16 H -0.000317 -0.000576 -0.004760 0.506594 -0.023062 0.005961 17 H 0.000937 0.002014 -0.005978 -0.023062 0.535930 -0.005287 18 H -0.000109 -0.000291 -0.000253 0.005961 -0.005287 0.558006 19 H 0.000010 0.000056 -0.000149 -0.007217 -0.004226 -0.034929 20 H 0.000015 0.000018 -0.000231 0.000823 -0.000054 0.006838 21 H -0.000014 -0.000002 0.000116 -0.000079 -0.000310 -0.006816 22 H -0.000212 -0.000069 -0.000376 -0.000260 -0.000006 0.000243 23 H 0.000077 0.000001 -0.000166 0.000009 0.000110 -0.000075 19 20 21 22 23 1 C 0.017224 -0.076397 -0.025865 0.458150 0.402284 2 C -0.036335 0.444118 0.422299 -0.061045 -0.007591 3 C 0.401389 -0.039337 -0.039506 0.000862 0.013407 4 C -0.022811 -0.015473 0.016455 0.005982 -0.005876 5 C 0.007652 0.009301 -0.005932 -0.018060 0.019145 6 C -0.002615 0.016673 -0.006450 -0.037213 -0.046088 7 C -0.000784 0.003356 -0.001545 -0.002602 -0.016854 8 H -0.000001 0.000011 0.000024 0.003171 -0.000300 9 H -0.000002 -0.000009 -0.000014 -0.000110 0.004255 10 H -0.000004 -0.000017 0.000015 -0.000391 -0.000025 11 H -0.000045 0.000906 0.000142 0.006393 -0.008069 12 O -0.001067 -0.000108 0.000323 0.002629 -0.001016 13 H 0.000010 0.000015 -0.000014 -0.000212 0.000077 14 H 0.000056 0.000018 -0.000002 -0.000069 0.000001 15 H -0.000149 -0.000231 0.000116 -0.000376 -0.000166 16 H -0.007217 0.000823 -0.000079 -0.000260 0.000009 17 H -0.004226 -0.000054 -0.000310 -0.000006 0.000110 18 H -0.034929 0.006838 -0.006816 0.000243 -0.000075 19 H 0.571348 -0.007013 -0.003973 -0.000147 -0.000306 20 H -0.007013 0.572465 -0.036629 0.006647 -0.006960 21 H -0.003973 -0.036629 0.578563 -0.006423 -0.004573 22 H -0.000147 0.006647 -0.006423 0.551731 -0.036336 23 H -0.000306 -0.006960 -0.004573 -0.036336 0.572713 Mulliken charges: 1 1 C -0.244859 2 C -0.259546 3 C -0.164494 4 C -0.407249 5 C 0.101072 6 C 0.238498 7 C -0.587796 8 H 0.140003 9 H 0.151986 10 H 0.150943 11 H 0.131891 12 O -0.240303 13 H 0.367809 14 H 0.375821 15 H 0.179902 16 H 0.170928 17 H 0.153941 18 H 0.126584 19 H 0.123944 20 H 0.121054 21 H 0.120195 22 H 0.127443 23 H 0.122232 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004817 2 C -0.018297 3 C 0.086035 4 C -0.082380 5 C 0.280974 6 C 0.370389 7 C -0.144864 12 O 0.503328 APT charges: 1 1 C 0.104179 2 C 0.128497 3 C 0.117878 4 C 0.001285 5 C 0.740991 6 C 0.048686 7 C 0.042656 8 H -0.027329 9 H 0.001426 10 H -0.018784 11 H -0.014017 12 O -0.720217 13 H 0.438849 14 H 0.431437 15 H -0.022974 16 H 0.020309 17 H -0.027039 18 H -0.038715 19 H -0.033539 20 H -0.052267 21 H -0.048128 22 H -0.038949 23 H -0.034235 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030995 2 C 0.028102 3 C 0.045624 4 C -0.005445 5 C 0.718017 6 C 0.034669 7 C -0.002031 12 O 0.150069 Electronic spatial extent (au): = 1009.8127 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0600 Y= 6.3786 Z= -0.8868 Tot= 7.1300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2060 YY= -32.7867 ZZ= -44.9988 XY= -4.2610 XZ= 2.8750 YZ= -4.7417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5422 YY= 6.8771 ZZ= -5.3350 XY= -4.2610 XZ= 2.8750 YZ= -4.7417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8800 YYY= 47.0899 ZZZ= -4.1608 XYY= -11.9421 XXY= 11.6923 XXZ= -4.6689 XZZ= -5.5431 YZZ= 11.1255 YYZ= -13.0707 XYZ= 6.3606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.2409 YYYY= -346.1765 ZZZZ= -171.7218 XXXY= -17.5251 XXXZ= 13.8190 YYYX= -19.0157 YYYZ= -42.1286 ZZZX= 10.2945 ZZZY= -15.1953 XXYY= -173.2481 XXZZ= -136.6906 YYZZ= -88.3325 XXYZ= -9.7433 YYXZ= 8.5858 ZZXY= -11.4120 N-N= 4.285960392346D+02 E-N=-1.660729283629D+03 KE= 3.492471630971D+02 Exact polarizability: 113.560 1.193 107.749 0.958 0.249 99.957 Approx polarizability: 114.380 0.731 114.291 1.874 -2.266 113.674 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 --- -27.9144 -16.6620 -0.0008 -0.0006 0.0003 16.8766 Low frequencies --- 114.9870 173.3143 223.2926 Diagonal vibrational polarizability: 32.6220361 22.6471306 36.2786037 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 -- 114.6546 173.2908 223.0135 Red. masses -- 2.9106 2.3891 2.2656 Frc consts -- 0.0225 0.0423 0.0664 IR Inten -- 9.1181 3.2508 9.5861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.11 -0.02 -0.07 0.13 -0.00 -0.07 0.04 2 6 -0.04 0.05 -0.11 0.02 0.07 -0.09 -0.01 -0.02 0.03 3 6 0.01 0.04 0.10 -0.09 0.11 -0.11 -0.06 -0.01 -0.05 4 6 -0.05 -0.01 0.11 -0.01 -0.03 0.09 -0.02 -0.03 0.00 5 6 -0.03 0.02 -0.04 -0.01 -0.01 0.05 -0.02 0.02 -0.05 6 6 -0.01 0.01 0.00 -0.03 -0.01 0.07 -0.01 0.01 -0.05 7 6 -0.04 -0.05 0.20 -0.01 0.05 -0.09 -0.02 -0.13 0.05 8 1 -0.20 -0.06 0.23 0.12 0.03 -0.12 -0.12 -0.17 0.07 9 1 0.03 -0.07 0.25 -0.08 0.07 -0.10 0.11 -0.16 0.10 10 1 0.03 -0.08 0.28 -0.05 0.09 -0.17 -0.04 -0.17 0.08 11 1 0.13 -0.00 -0.02 -0.14 0.02 0.09 0.04 0.09 -0.02 12 8 0.15 -0.10 -0.13 0.12 -0.08 -0.00 0.12 0.20 -0.01 13 1 0.17 -0.09 -0.24 0.13 -0.02 -0.06 0.21 -0.25 -0.38 14 1 0.17 -0.11 -0.18 0.20 -0.11 -0.05 -0.35 0.38 0.34 15 1 -0.10 0.08 -0.15 -0.04 0.03 -0.01 -0.04 -0.01 -0.03 16 1 -0.15 -0.08 0.10 0.02 -0.22 0.03 -0.03 -0.08 -0.01 17 1 -0.02 -0.01 0.20 -0.01 -0.02 0.25 0.01 -0.03 0.04 18 1 0.12 0.15 0.14 -0.29 0.17 -0.08 -0.16 -0.03 -0.05 19 1 -0.02 -0.03 0.21 -0.04 0.16 -0.29 -0.04 0.04 -0.13 20 1 -0.04 -0.10 -0.17 0.22 0.06 -0.13 0.01 0.04 0.05 21 1 -0.04 0.14 -0.19 -0.05 0.13 -0.20 0.01 -0.05 0.06 22 1 -0.06 0.19 -0.08 -0.17 -0.24 0.11 -0.00 -0.18 0.01 23 1 -0.04 0.08 -0.20 0.07 -0.08 0.32 0.00 -0.06 0.15 4 5 6 A A A Frequencies -- 254.4156 295.1844 300.6761 Red. masses -- 1.0871 1.6828 1.2838 Frc consts -- 0.0415 0.0864 0.0684 IR Inten -- 34.7362 26.7581 26.8020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 -0.00 -0.05 0.08 0.02 -0.00 -0.06 2 6 0.01 -0.00 -0.04 0.04 -0.04 -0.09 -0.01 0.02 0.07 3 6 0.02 -0.00 0.02 0.03 -0.03 0.07 -0.05 0.02 -0.05 4 6 0.01 -0.01 0.01 -0.03 -0.03 0.02 -0.02 -0.00 -0.00 5 6 0.01 -0.00 0.01 -0.02 0.04 -0.05 -0.01 -0.03 0.00 6 6 0.01 0.00 0.01 0.01 0.03 0.01 -0.00 -0.04 -0.04 7 6 0.01 0.04 -0.01 0.02 -0.05 0.00 -0.02 -0.02 0.04 8 1 0.10 -0.37 -0.13 0.07 -0.24 -0.04 -0.02 -0.34 -0.03 9 1 -0.13 0.16 0.40 0.03 -0.02 0.21 -0.12 0.08 0.43 10 1 0.04 0.38 -0.33 -0.00 0.07 -0.15 0.07 0.27 -0.18 11 1 -0.00 -0.00 0.01 0.02 0.13 0.04 0.04 -0.06 -0.05 12 8 -0.03 -0.02 0.01 -0.07 0.10 -0.04 0.04 0.02 0.02 13 1 0.01 -0.39 -0.15 -0.12 0.47 0.19 0.02 0.37 0.13 14 1 -0.39 0.10 0.11 0.29 -0.02 -0.15 0.39 -0.10 -0.05 15 1 0.01 -0.01 0.01 -0.01 0.04 -0.04 -0.03 -0.06 0.01 16 1 -0.01 -0.01 0.02 -0.14 -0.07 0.03 0.03 -0.03 -0.02 17 1 0.01 -0.01 0.02 0.05 -0.05 0.09 -0.04 0.01 0.01 18 1 0.06 0.03 0.03 0.17 0.04 0.08 -0.16 -0.03 -0.06 19 1 0.01 -0.03 0.06 0.00 -0.07 0.19 -0.02 0.09 -0.15 20 1 0.03 -0.06 -0.06 0.18 -0.19 -0.18 -0.10 0.15 0.15 21 1 -0.02 0.03 -0.08 -0.04 0.08 -0.26 0.07 -0.06 0.21 22 1 -0.02 0.03 -0.00 -0.11 -0.19 0.06 0.10 0.06 -0.05 23 1 -0.00 0.01 -0.03 0.02 -0.05 0.23 0.02 -0.01 -0.14 7 8 9 A A A Frequencies -- 320.5787 366.8163 416.3178 Red. masses -- 2.3146 1.8524 3.3699 Frc consts -- 0.1401 0.1469 0.3441 IR Inten -- 5.1566 1.2823 0.3741 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.15 -0.02 -0.05 -0.07 0.00 -0.01 -0.06 -0.07 2 6 0.08 0.01 0.00 -0.03 0.02 -0.06 -0.07 -0.12 -0.02 3 6 0.01 0.04 0.04 0.02 0.02 0.05 -0.24 -0.05 0.06 4 6 -0.05 -0.02 0.03 -0.02 0.14 -0.09 -0.09 0.10 0.06 5 6 -0.01 -0.08 -0.05 -0.01 -0.06 0.03 -0.03 0.06 0.03 6 6 0.02 -0.08 -0.10 -0.03 -0.07 0.01 0.18 -0.00 0.02 7 6 -0.04 0.19 0.09 -0.04 -0.01 -0.01 0.25 0.06 -0.00 8 1 -0.20 0.40 0.17 0.00 -0.03 -0.02 0.35 0.10 -0.01 9 1 -0.24 0.25 0.00 -0.09 0.01 0.02 0.17 0.07 -0.09 10 1 0.24 0.23 0.31 -0.02 0.04 -0.05 0.23 0.06 -0.03 11 1 0.03 -0.07 -0.09 -0.04 -0.07 0.01 0.25 -0.02 0.00 12 8 -0.04 0.03 -0.03 0.10 0.00 0.07 0.00 0.00 -0.02 13 1 -0.04 -0.01 -0.03 0.13 0.08 -0.06 0.01 -0.01 -0.05 14 1 -0.13 0.07 0.09 0.18 -0.01 0.17 0.00 0.00 -0.04 15 1 -0.07 -0.16 -0.04 -0.03 -0.10 0.05 -0.17 -0.01 -0.03 16 1 -0.11 -0.06 0.02 0.16 0.53 -0.03 -0.07 0.26 0.10 17 1 -0.09 -0.00 0.10 -0.19 0.16 -0.48 -0.02 0.07 -0.14 18 1 0.02 0.06 0.04 0.23 0.02 0.04 -0.42 -0.08 0.06 19 1 -0.00 0.08 0.07 -0.02 -0.08 0.22 -0.19 0.03 -0.14 20 1 0.09 0.02 0.01 0.01 -0.08 -0.11 -0.06 -0.23 -0.06 21 1 0.14 0.05 0.02 -0.04 0.10 -0.13 0.03 0.04 -0.09 22 1 0.06 -0.31 -0.07 -0.13 -0.14 0.00 0.00 0.02 -0.05 23 1 0.16 -0.16 0.13 0.03 -0.09 0.08 -0.16 -0.02 -0.10 10 11 12 A A A Frequencies -- 476.3199 517.1352 555.6465 Red. masses -- 2.3669 4.3391 2.2735 Frc consts -- 0.3164 0.6837 0.4136 IR Inten -- 0.0119 78.0354 17.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.06 0.08 -0.00 -0.01 -0.04 0.02 0.02 2 6 0.15 -0.09 -0.01 0.11 -0.09 -0.02 -0.06 0.07 -0.00 3 6 -0.01 -0.06 -0.03 -0.05 -0.05 0.01 0.05 0.02 -0.05 4 6 -0.11 -0.06 -0.08 -0.06 0.01 -0.03 -0.13 -0.08 -0.10 5 6 -0.11 -0.03 0.04 -0.08 0.20 -0.15 -0.09 0.00 -0.13 6 6 -0.04 -0.03 0.11 -0.01 0.17 -0.17 0.05 -0.03 0.07 7 6 -0.04 0.04 0.01 -0.07 0.01 0.00 0.14 0.03 0.02 8 1 0.06 0.13 0.01 -0.37 -0.09 0.04 0.29 0.08 -0.01 9 1 -0.16 0.07 -0.06 0.11 -0.02 0.16 0.03 0.05 -0.08 10 1 -0.01 0.08 0.00 -0.01 -0.04 0.11 0.12 0.06 -0.04 11 1 -0.08 -0.00 0.13 -0.02 0.20 -0.16 0.13 0.05 0.08 12 8 0.04 0.04 -0.03 0.04 -0.15 0.28 0.03 -0.01 0.10 13 1 0.08 0.09 -0.21 0.08 -0.27 0.09 0.08 -0.00 -0.12 14 1 0.07 0.04 0.13 0.14 -0.20 -0.11 0.10 -0.03 0.19 15 1 -0.09 0.04 -0.01 -0.01 0.08 0.03 -0.05 -0.05 -0.04 16 1 -0.04 0.06 -0.06 -0.13 0.03 -0.02 -0.23 -0.33 -0.15 17 1 -0.13 -0.06 -0.20 0.09 -0.03 -0.07 -0.07 -0.08 0.18 18 1 -0.09 -0.14 -0.05 -0.11 -0.11 -0.01 0.40 0.04 -0.06 19 1 -0.02 0.16 -0.04 -0.04 0.10 -0.04 -0.05 -0.07 0.32 20 1 0.31 -0.23 -0.09 0.19 -0.19 -0.07 -0.18 0.25 0.10 21 1 0.01 0.01 -0.21 0.08 0.01 -0.13 -0.02 -0.11 0.18 22 1 0.23 0.44 0.13 0.18 -0.23 -0.09 -0.14 0.02 0.03 23 1 0.00 0.11 -0.32 -0.01 0.05 0.18 0.01 0.01 0.04 13 14 15 A A A Frequencies -- 679.9787 743.8669 801.2112 Red. masses -- 2.3988 2.1891 1.3975 Frc consts -- 0.6535 0.7137 0.5285 IR Inten -- 29.0681 76.7612 180.4000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.01 -0.13 -0.08 0.02 -0.04 -0.06 2 6 0.03 -0.01 -0.04 0.03 -0.07 -0.02 0.05 -0.04 -0.04 3 6 0.02 -0.04 -0.06 0.02 0.02 -0.03 -0.02 0.00 -0.02 4 6 -0.07 -0.05 -0.03 0.05 0.11 0.01 -0.04 0.01 0.00 5 6 -0.09 0.03 0.28 -0.03 0.16 0.01 0.00 0.06 0.01 6 6 0.01 0.09 -0.06 -0.01 -0.10 0.12 -0.00 0.03 0.06 7 6 0.03 0.01 0.00 -0.08 -0.02 0.01 -0.05 0.00 0.01 8 1 -0.07 -0.04 0.01 0.14 0.07 -0.03 0.06 -0.02 -0.02 9 1 0.14 -0.01 0.08 -0.26 0.01 -0.14 -0.02 -0.01 -0.03 10 1 0.03 -0.01 0.03 -0.12 0.04 -0.09 -0.16 -0.02 -0.07 11 1 0.00 -0.09 -0.11 0.03 -0.10 0.10 0.03 0.01 0.05 12 8 -0.01 0.00 -0.05 -0.02 0.04 0.04 0.05 -0.04 -0.05 13 1 0.06 -0.03 -0.30 0.08 -0.12 -0.37 -0.12 0.13 0.64 14 1 0.07 -0.04 -0.27 0.13 -0.04 -0.42 -0.24 0.10 0.50 15 1 -0.11 0.10 0.20 -0.03 0.15 0.00 -0.00 0.16 -0.08 16 1 0.16 -0.01 -0.05 -0.05 -0.17 -0.04 -0.02 -0.00 -0.01 17 1 -0.09 -0.05 -0.08 0.23 0.08 0.27 0.01 -0.00 0.00 18 1 0.29 0.01 -0.05 0.14 0.01 -0.04 0.10 0.05 -0.01 19 1 -0.06 -0.04 0.24 0.00 -0.05 0.06 -0.06 0.03 0.12 20 1 -0.14 0.18 0.07 -0.05 0.06 0.04 -0.10 0.12 0.06 21 1 0.11 -0.19 0.18 0.19 -0.09 0.12 0.20 -0.13 0.15 22 1 -0.06 -0.34 -0.12 0.01 0.08 -0.02 -0.05 -0.06 -0.05 23 1 0.04 0.05 0.34 -0.00 -0.15 -0.27 -0.01 -0.03 -0.01 16 17 18 A A A Frequencies -- 823.0518 840.6188 880.7160 Red. masses -- 1.4893 2.6532 2.1278 Frc consts -- 0.5944 1.1046 0.9724 IR Inten -- 26.5494 6.7601 8.3965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.06 -0.11 -0.00 0.03 -0.11 -0.08 -0.06 2 6 0.04 0.03 -0.05 0.03 -0.17 0.00 0.09 -0.06 0.02 3 6 0.07 -0.04 0.03 0.21 0.06 -0.10 0.01 0.11 0.06 4 6 0.02 -0.07 0.08 -0.01 0.14 0.11 -0.07 -0.07 -0.07 5 6 -0.06 0.00 -0.07 -0.10 -0.05 0.00 0.12 -0.09 -0.00 6 6 -0.02 0.00 0.06 -0.00 0.03 -0.05 -0.02 0.09 0.04 7 6 -0.01 -0.00 0.02 0.05 0.01 -0.01 -0.00 0.05 0.03 8 1 0.21 0.05 -0.02 -0.05 -0.02 0.01 0.11 -0.13 -0.04 9 1 -0.11 0.01 -0.11 0.13 -0.00 0.06 0.34 -0.07 -0.02 10 1 -0.08 0.04 -0.09 0.08 -0.01 0.05 -0.34 -0.13 -0.10 11 1 0.13 0.03 0.04 -0.04 0.05 -0.04 0.00 0.12 0.04 12 8 -0.02 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.02 0.02 13 1 0.02 0.02 -0.16 -0.00 0.12 -0.07 0.03 -0.10 -0.10 14 1 0.06 -0.02 0.00 0.02 -0.02 0.29 0.06 -0.02 -0.28 15 1 -0.03 0.04 -0.08 -0.29 -0.16 -0.05 0.28 -0.04 0.09 16 1 0.00 0.33 0.18 -0.01 0.02 0.07 -0.10 0.01 -0.04 17 1 -0.02 -0.09 -0.33 -0.20 0.22 0.29 -0.24 -0.02 -0.05 18 1 -0.31 0.06 0.09 0.02 0.01 -0.10 -0.10 0.09 0.06 19 1 0.16 0.09 -0.31 0.24 0.13 -0.25 -0.00 0.37 0.03 20 1 -0.24 0.13 0.05 0.01 -0.10 0.03 0.03 -0.05 0.04 21 1 0.12 -0.16 0.17 -0.13 -0.35 0.03 0.23 0.02 0.07 22 1 -0.24 -0.18 -0.07 -0.05 0.06 0.03 -0.09 0.05 -0.03 23 1 0.15 0.02 0.22 -0.33 0.06 -0.03 -0.27 -0.04 -0.15 19 20 21 A A A Frequencies -- 901.7855 957.3301 968.6218 Red. masses -- 1.3479 1.4666 2.6834 Frc consts -- 0.6458 0.7919 1.4833 IR Inten -- 4.6477 5.5116 9.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.07 0.04 -0.07 -0.03 -0.12 -0.13 -0.04 2 6 0.00 -0.01 -0.08 -0.01 0.05 0.01 0.02 0.09 0.09 3 6 -0.04 0.00 -0.05 -0.03 -0.03 -0.01 0.08 0.03 0.01 4 6 0.00 -0.04 0.09 0.08 0.01 0.02 0.05 -0.12 -0.02 5 6 0.01 -0.01 -0.04 -0.06 -0.05 -0.01 -0.13 0.14 0.05 6 6 -0.00 0.01 -0.01 -0.01 0.08 0.02 -0.13 -0.03 -0.04 7 6 0.02 0.01 -0.02 -0.01 0.07 0.03 0.14 -0.01 0.01 8 1 -0.18 -0.02 0.02 0.10 -0.11 -0.03 0.06 0.03 0.04 9 1 0.08 0.00 0.08 0.33 -0.06 -0.01 0.04 0.03 0.06 10 1 0.10 -0.02 0.09 -0.34 -0.10 -0.09 0.29 0.04 0.08 11 1 -0.17 0.19 0.07 0.01 0.10 0.02 -0.17 -0.05 -0.04 12 8 -0.01 0.02 0.01 -0.05 -0.03 -0.01 0.02 -0.01 -0.02 13 1 -0.01 -0.08 0.05 0.04 0.21 -0.40 -0.04 0.01 0.21 14 1 -0.01 0.01 -0.19 0.15 -0.08 0.46 -0.10 0.04 0.03 15 1 -0.05 -0.05 -0.05 -0.13 -0.09 -0.03 -0.06 0.28 -0.01 16 1 0.11 0.26 0.14 0.10 -0.04 -0.00 0.23 0.08 0.00 17 1 -0.05 -0.05 -0.25 0.14 -0.00 0.02 0.12 -0.16 -0.28 18 1 0.16 0.32 0.06 0.06 -0.01 -0.01 -0.05 -0.01 0.01 19 1 -0.09 -0.19 0.15 -0.03 -0.25 0.01 0.11 0.13 -0.09 20 1 0.03 0.36 0.08 0.11 0.05 -0.02 0.28 -0.07 -0.03 21 1 0.06 -0.23 0.16 0.08 0.18 -0.03 -0.03 0.30 -0.14 22 1 0.09 0.29 0.14 0.17 0.02 -0.03 0.10 0.07 -0.03 23 1 -0.10 -0.04 -0.27 0.03 -0.07 -0.13 -0.14 -0.15 -0.31 22 23 24 A A A Frequencies -- 986.3130 1011.5210 1058.0847 Red. masses -- 1.2714 1.5807 1.6106 Frc consts -- 0.7287 0.9529 1.0624 IR Inten -- 7.1400 10.0987 7.2719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.00 0.08 -0.05 -0.02 -0.09 0.04 -0.01 2 6 -0.04 0.00 0.05 -0.07 0.06 -0.02 0.13 0.06 0.01 3 6 0.02 0.01 -0.06 0.08 -0.08 -0.02 -0.05 -0.10 -0.01 4 6 -0.02 -0.02 0.05 -0.09 0.04 0.01 0.02 0.06 0.03 5 6 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.04 -0.06 -0.03 6 6 0.01 0.03 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 7 6 -0.04 -0.01 0.07 0.03 0.07 -0.00 0.02 0.01 0.00 8 1 0.40 0.03 -0.03 -0.11 -0.14 -0.01 0.03 -0.02 -0.00 9 1 -0.15 -0.02 -0.22 0.37 -0.03 0.11 0.04 0.00 0.00 10 1 -0.28 0.04 -0.19 -0.14 -0.12 0.04 0.00 -0.01 0.01 11 1 0.38 0.08 -0.07 -0.25 0.04 0.09 -0.05 0.13 0.05 12 8 0.02 0.02 0.01 0.03 0.02 0.01 0.02 0.02 0.01 13 1 -0.03 -0.12 0.23 -0.02 -0.11 0.22 -0.02 -0.13 0.23 14 1 -0.08 0.04 -0.27 -0.06 0.04 -0.24 -0.08 0.04 -0.28 15 1 -0.09 -0.07 -0.02 0.01 0.03 -0.01 -0.29 -0.24 -0.07 16 1 0.15 0.08 0.05 -0.22 0.04 0.04 0.22 -0.13 -0.05 17 1 -0.20 0.02 -0.06 -0.24 0.09 0.11 0.01 0.06 0.09 18 1 0.14 0.02 -0.06 -0.12 -0.20 -0.05 0.10 -0.36 -0.11 19 1 -0.00 -0.12 0.05 0.15 -0.14 -0.25 -0.06 -0.16 0.05 20 1 0.20 -0.04 -0.02 -0.15 -0.07 -0.05 0.05 0.04 0.02 21 1 -0.22 0.03 -0.12 -0.12 0.02 -0.03 0.39 0.24 0.06 22 1 0.27 -0.07 -0.06 0.03 0.03 0.01 -0.35 0.05 0.03 23 1 -0.03 0.00 -0.01 0.39 -0.17 -0.15 -0.08 0.05 0.06 25 26 27 A A A Frequencies -- 1087.6257 1096.4896 1110.9795 Red. masses -- 1.5796 1.8558 1.5429 Frc consts -- 1.1009 1.3146 1.1220 IR Inten -- 7.6798 0.8820 4.0129 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.02 0.02 -0.08 0.02 -0.06 0.02 0.02 2 6 -0.04 -0.09 -0.00 -0.07 0.03 -0.01 0.02 0.02 0.03 3 6 -0.04 0.10 0.01 0.06 0.03 0.04 0.02 -0.01 -0.01 4 6 0.08 -0.01 0.00 0.00 -0.05 -0.04 -0.01 -0.02 0.00 5 6 -0.05 -0.03 -0.05 -0.06 0.00 0.04 -0.03 0.04 -0.00 6 6 -0.08 -0.02 0.02 0.18 0.07 0.01 0.12 -0.10 0.01 7 6 0.04 0.03 0.02 -0.09 -0.03 -0.05 -0.06 0.09 -0.03 8 1 0.05 -0.05 0.00 -0.22 0.07 -0.00 -0.22 -0.20 -0.06 9 1 0.15 -0.01 0.03 -0.22 0.02 -0.00 0.35 -0.03 0.08 10 1 -0.04 -0.03 0.01 0.05 0.03 0.01 -0.30 -0.16 0.00 11 1 -0.18 0.10 0.08 0.18 0.49 0.16 0.16 -0.37 -0.09 12 8 0.01 0.02 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 13 1 -0.01 -0.06 0.10 -0.01 0.00 0.05 -0.01 -0.03 0.09 14 1 -0.03 0.02 -0.14 -0.03 0.00 -0.01 -0.01 0.02 -0.07 15 1 -0.17 -0.06 -0.11 -0.22 -0.17 0.08 -0.29 -0.14 -0.06 16 1 0.49 -0.15 -0.11 0.21 -0.09 -0.09 -0.03 0.03 0.02 17 1 0.09 -0.02 -0.06 -0.04 -0.04 -0.03 0.34 -0.14 -0.17 18 1 0.09 0.00 -0.03 -0.11 -0.15 -0.02 -0.00 0.07 0.02 19 1 -0.11 0.34 0.21 0.09 0.15 -0.10 -0.02 0.24 0.07 20 1 -0.30 -0.28 -0.03 -0.29 -0.16 -0.05 0.13 0.05 0.02 21 1 -0.13 -0.15 -0.02 0.10 0.16 0.01 -0.23 -0.12 -0.05 22 1 -0.05 -0.08 -0.03 -0.18 0.23 0.14 -0.05 0.01 0.02 23 1 0.31 -0.04 0.06 -0.02 -0.08 -0.18 -0.00 0.00 0.02 28 29 30 A A A Frequencies -- 1138.9659 1195.2750 1238.4944 Red. masses -- 1.7640 1.4826 1.4302 Frc consts -- 1.3483 1.2480 1.2925 IR Inten -- 8.1949 14.8146 4.8272 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.06 -0.02 -0.01 0.02 -0.01 0.11 2 6 -0.02 -0.02 0.09 0.05 0.04 0.03 -0.00 0.01 -0.06 3 6 -0.00 0.03 -0.09 -0.01 -0.06 -0.07 0.00 0.02 0.03 4 6 -0.02 -0.05 0.09 -0.05 0.01 0.08 -0.01 -0.02 0.02 5 6 0.02 0.01 -0.06 0.10 0.04 0.01 0.00 0.06 -0.01 6 6 0.06 0.00 0.13 -0.00 0.02 -0.05 0.01 -0.06 -0.10 7 6 -0.02 0.00 -0.08 -0.00 -0.03 0.01 -0.01 0.04 0.04 8 1 -0.36 -0.01 -0.00 0.06 0.05 0.01 0.11 -0.09 -0.02 9 1 0.02 0.03 0.15 -0.08 -0.01 -0.05 0.12 -0.03 -0.07 10 1 0.13 -0.05 0.12 0.03 0.05 -0.03 -0.16 -0.02 -0.06 11 1 0.02 -0.15 0.08 -0.01 0.20 0.02 0.12 -0.34 -0.21 12 8 -0.02 0.01 0.01 -0.03 -0.02 -0.00 -0.01 -0.01 0.00 13 1 0.00 0.02 -0.11 0.01 0.09 -0.20 0.00 0.04 -0.08 14 1 0.06 -0.01 0.05 0.06 -0.04 0.21 0.03 -0.02 0.10 15 1 0.13 0.26 -0.20 0.07 -0.01 0.02 0.20 0.31 -0.09 16 1 0.24 0.11 0.08 0.03 0.11 0.09 0.33 -0.05 -0.05 17 1 -0.40 0.05 -0.07 0.04 -0.03 -0.04 -0.33 0.08 0.05 18 1 0.21 -0.10 -0.14 0.14 -0.26 -0.14 -0.00 -0.28 -0.08 19 1 -0.04 -0.16 0.09 -0.13 0.42 0.25 0.02 -0.02 -0.03 20 1 0.08 -0.22 -0.02 -0.01 -0.07 -0.01 -0.29 -0.05 -0.03 21 1 0.07 0.26 -0.09 -0.26 -0.15 -0.06 0.23 0.06 0.08 22 1 -0.05 -0.14 -0.11 -0.22 0.09 0.05 -0.08 0.19 0.18 23 1 -0.11 0.07 0.17 0.42 -0.19 -0.18 -0.10 0.01 -0.06 31 32 33 A A A Frequencies -- 1267.6828 1287.8610 1324.7827 Red. masses -- 1.3616 1.2052 1.2545 Frc consts -- 1.2892 1.1777 1.2972 IR Inten -- 1.7157 0.0914 2.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 0.05 2 6 0.00 0.05 -0.07 0.05 -0.04 0.03 -0.00 -0.00 -0.03 3 6 0.01 -0.06 0.08 -0.04 0.01 0.04 -0.01 0.01 -0.04 4 6 -0.01 0.04 -0.01 0.03 -0.00 -0.04 0.02 0.01 0.02 5 6 0.01 -0.04 -0.02 -0.05 0.02 0.01 -0.02 -0.03 -0.00 6 6 -0.02 0.05 0.06 -0.01 -0.03 -0.01 -0.10 0.01 0.04 7 6 0.01 -0.01 -0.04 0.00 0.02 -0.03 0.02 0.01 -0.06 8 1 -0.12 0.04 0.00 -0.11 -0.03 -0.02 -0.14 0.01 -0.02 9 1 -0.04 0.02 0.08 0.08 0.01 0.04 0.07 0.03 0.12 10 1 0.11 -0.01 0.05 0.02 -0.03 0.04 0.11 -0.05 0.09 11 1 0.22 -0.08 -0.01 0.40 0.17 -0.00 0.68 -0.03 -0.08 12 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 13 1 0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.00 -0.00 0.04 14 1 0.02 -0.00 -0.02 -0.02 0.01 0.01 -0.03 0.01 -0.04 15 1 -0.05 0.14 -0.24 0.20 0.09 0.16 0.12 -0.11 0.21 16 1 0.36 -0.19 -0.13 0.14 -0.07 -0.07 -0.25 0.13 0.11 17 1 -0.13 0.08 0.10 -0.27 0.10 0.13 0.19 -0.04 -0.02 18 1 -0.14 -0.21 0.04 -0.07 0.22 0.12 0.12 -0.16 -0.11 19 1 -0.00 0.28 0.03 0.02 -0.32 -0.08 -0.03 0.12 0.05 20 1 0.18 0.34 0.02 0.22 0.06 0.04 -0.23 -0.13 -0.03 21 1 -0.22 -0.25 0.01 -0.15 -0.18 0.00 0.20 0.11 0.04 22 1 0.38 -0.11 -0.10 -0.28 0.05 0.04 0.22 -0.00 0.01 23 1 -0.09 -0.01 -0.04 0.41 -0.14 -0.10 0.05 -0.04 -0.04 34 35 36 A A A Frequencies -- 1335.9635 1352.8415 1375.6818 Red. masses -- 1.2032 1.3200 1.4573 Frc consts -- 1.2653 1.4234 1.6249 IR Inten -- 31.4747 4.0646 0.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.08 -0.04 -0.03 0.03 0.05 -0.01 2 6 0.00 0.01 -0.03 0.03 0.05 0.02 -0.12 -0.07 -0.01 3 6 -0.01 0.02 0.03 -0.02 0.01 -0.00 0.04 -0.06 -0.02 4 6 0.00 -0.01 0.03 0.02 0.03 0.01 0.01 0.00 -0.00 5 6 -0.04 0.05 -0.04 -0.06 -0.08 0.02 0.01 0.01 0.02 6 6 0.03 -0.06 0.02 -0.01 -0.04 -0.03 -0.02 -0.10 -0.04 7 6 -0.00 0.02 0.01 -0.00 0.02 -0.00 -0.01 0.03 0.00 8 1 0.01 -0.05 -0.01 -0.00 -0.05 -0.02 0.05 -0.10 -0.04 9 1 0.03 0.00 -0.01 0.06 -0.01 -0.01 0.11 -0.02 -0.02 10 1 -0.05 -0.04 0.01 -0.02 -0.02 0.02 -0.00 -0.04 0.06 11 1 -0.21 0.17 0.13 0.12 0.26 0.06 0.11 0.41 0.12 12 8 0.01 -0.01 -0.04 0.01 0.01 0.01 -0.00 -0.00 0.01 13 1 -0.01 0.04 -0.01 0.00 -0.04 0.05 0.00 0.01 -0.02 14 1 -0.02 0.01 0.02 -0.01 0.00 -0.05 0.01 -0.01 0.04 15 1 0.35 -0.29 0.63 0.28 0.42 -0.15 0.02 0.15 -0.10 16 1 0.14 0.05 0.02 -0.16 0.03 0.05 -0.02 0.08 0.02 17 1 -0.07 0.02 0.04 0.23 -0.04 -0.02 -0.06 0.04 0.11 18 1 0.03 -0.31 -0.09 0.04 -0.18 -0.07 -0.05 0.10 0.04 19 1 -0.00 0.02 0.01 -0.03 0.00 0.03 -0.03 0.43 0.12 20 1 0.06 0.15 0.02 -0.00 -0.01 -0.01 0.35 0.30 0.05 21 1 -0.10 -0.09 -0.02 -0.33 -0.19 -0.06 0.35 0.34 0.02 22 1 0.17 -0.13 -0.09 -0.33 0.09 0.07 -0.07 -0.06 -0.02 23 1 -0.19 0.09 0.06 -0.41 0.13 0.08 0.01 0.06 0.06 37 38 39 A A A Frequencies -- 1378.0030 1388.7705 1391.6224 Red. masses -- 1.3749 1.5545 1.4962 Frc consts -- 1.5382 1.7665 1.7072 IR Inten -- 3.4857 1.1962 3.2233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.10 0.03 0.02 0.03 -0.04 -0.00 2 6 0.06 0.04 0.01 0.06 0.02 -0.02 0.02 0.06 0.03 3 6 0.02 -0.04 -0.02 -0.05 0.01 0.00 -0.01 -0.15 -0.05 4 6 -0.10 0.04 0.01 0.13 -0.04 -0.04 0.08 0.03 -0.00 5 6 0.05 0.01 0.01 -0.05 -0.01 0.04 -0.06 -0.00 -0.03 6 6 -0.01 -0.09 -0.01 0.08 -0.05 -0.02 0.01 0.03 0.01 7 6 -0.01 0.02 -0.01 -0.03 0.01 0.00 0.02 -0.00 0.01 8 1 0.05 -0.07 -0.04 0.09 -0.05 -0.03 -0.07 0.01 0.02 9 1 0.08 -0.01 0.01 0.07 -0.03 -0.02 -0.06 0.02 -0.01 10 1 0.04 -0.04 0.08 0.04 0.01 0.05 -0.07 -0.02 -0.05 11 1 0.08 0.39 0.14 -0.18 0.23 0.12 -0.05 -0.19 -0.06 12 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 13 1 0.00 0.02 -0.05 0.00 -0.01 0.04 -0.00 0.00 0.04 14 1 0.03 -0.02 0.06 -0.01 0.00 -0.02 -0.03 0.02 -0.04 15 1 0.07 0.09 -0.04 -0.10 0.24 -0.24 0.17 -0.07 0.23 16 1 0.31 -0.16 -0.12 -0.39 0.18 0.12 -0.04 -0.03 -0.00 17 1 0.19 -0.05 -0.07 -0.32 0.10 0.15 -0.34 0.16 0.13 18 1 -0.05 0.39 0.13 0.11 -0.13 -0.06 -0.01 0.51 0.19 19 1 0.04 -0.15 -0.09 -0.06 0.04 0.04 -0.10 0.42 0.15 20 1 -0.34 -0.29 -0.05 -0.26 -0.04 0.01 -0.18 -0.20 -0.04 21 1 0.02 0.01 0.00 -0.05 -0.05 -0.04 -0.07 0.04 -0.01 22 1 0.34 -0.11 -0.09 0.44 -0.14 -0.12 -0.07 0.11 0.06 23 1 -0.13 0.05 0.06 0.13 -0.05 -0.02 -0.18 0.04 0.05 40 41 42 A A A Frequencies -- 1409.3461 1422.0729 1471.8376 Red. masses -- 1.4824 1.3079 1.0886 Frc consts -- 1.7348 1.5583 1.3894 IR Inten -- 0.2435 4.0955 16.9122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.06 -0.02 -0.01 -0.00 -0.01 -0.00 2 6 -0.02 -0.02 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 3 6 0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 4 6 -0.02 0.05 0.04 0.02 -0.03 -0.02 -0.04 -0.03 -0.05 5 6 -0.09 -0.08 -0.03 0.06 0.06 0.00 -0.01 -0.02 -0.01 6 6 0.08 0.06 0.00 -0.05 -0.01 0.02 0.01 0.02 0.01 7 6 -0.10 -0.02 -0.00 -0.10 -0.00 -0.03 -0.00 -0.01 0.00 8 1 0.34 0.09 -0.07 0.43 0.06 -0.12 -0.03 0.03 0.02 9 1 0.32 -0.15 0.02 0.39 -0.13 0.13 0.02 -0.02 -0.03 10 1 0.34 0.22 0.12 0.39 0.13 0.26 0.02 0.06 -0.05 11 1 -0.16 -0.19 -0.05 0.12 -0.02 -0.01 -0.03 -0.07 -0.02 12 8 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 13 1 -0.00 -0.04 0.06 0.00 0.05 -0.04 -0.00 -0.05 0.03 14 1 -0.04 0.02 -0.08 -0.02 -0.00 0.03 0.02 -0.00 -0.01 15 1 0.40 0.22 0.11 -0.28 -0.24 0.00 0.04 0.03 -0.02 16 1 0.06 -0.13 -0.02 -0.01 0.08 0.01 0.29 0.60 0.07 17 1 0.24 -0.05 -0.14 -0.21 0.04 0.10 0.27 -0.05 0.63 18 1 0.04 0.05 0.00 -0.05 0.00 0.01 -0.03 0.06 0.02 19 1 0.01 0.08 -0.02 -0.02 -0.03 0.03 -0.01 -0.02 0.01 20 1 0.07 0.02 0.00 -0.02 -0.02 -0.01 -0.10 0.06 0.05 21 1 0.14 0.09 0.03 -0.14 -0.08 -0.02 -0.04 0.08 -0.11 22 1 0.07 0.03 -0.00 -0.17 -0.01 0.02 0.01 0.04 0.01 23 1 0.25 -0.10 -0.04 -0.23 0.07 -0.01 0.03 -0.01 0.02 43 44 45 A A A Frequencies -- 1488.4133 1489.8263 1490.6275 Red. masses -- 1.0799 1.0754 1.0713 Frc consts -- 1.4095 1.4064 1.4025 IR Inten -- 17.7245 1.9788 19.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 -0.00 -0.03 -0.03 -0.00 -0.02 -0.03 2 6 -0.04 0.05 -0.02 0.01 -0.03 0.01 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 -0.03 -0.01 0.03 -0.02 -0.00 0.02 4 6 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.02 0.02 0.00 6 6 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.03 0.01 7 6 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.00 -0.02 0.03 8 1 0.09 -0.11 -0.05 0.22 -0.12 -0.09 -0.31 0.13 0.12 9 1 -0.08 0.04 0.01 -0.19 0.11 0.16 0.31 -0.17 -0.26 10 1 0.01 -0.11 0.13 -0.03 -0.28 0.27 0.09 0.43 -0.37 11 1 -0.03 0.02 0.00 -0.01 -0.02 -0.02 0.06 0.06 0.03 12 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.01 14 1 0.01 -0.00 0.01 0.01 -0.00 0.02 -0.02 0.00 0.00 15 1 -0.01 -0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.04 -0.00 16 1 0.02 0.11 0.02 0.02 -0.02 -0.01 -0.01 -0.03 -0.00 17 1 0.03 -0.00 0.10 -0.00 -0.01 -0.02 -0.04 0.00 -0.04 18 1 -0.07 -0.05 -0.02 0.43 0.04 0.01 0.27 0.01 0.00 19 1 -0.02 -0.02 0.07 0.09 0.13 -0.40 0.05 0.08 -0.25 20 1 0.34 -0.37 -0.25 -0.10 0.20 0.12 0.02 0.02 0.00 21 1 0.17 -0.30 0.43 -0.09 0.12 -0.20 -0.02 -0.01 -0.01 22 1 0.14 0.34 0.05 0.04 0.31 0.06 0.10 0.26 0.04 23 1 0.08 0.00 0.36 0.08 -0.01 0.29 0.02 0.02 0.31 46 47 48 A A A Frequencies -- 1500.3481 1514.7249 1664.6983 Red. masses -- 1.0913 1.0499 1.0817 Frc consts -- 1.4473 1.4193 1.7661 IR Inten -- 4.5965 19.6488 233.1372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.05 -0.02 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 6 6 0.01 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.04 -0.03 0.00 0.01 0.00 8 1 0.00 0.05 0.01 0.12 0.66 0.11 -0.03 -0.10 -0.01 9 1 -0.01 0.01 0.04 0.12 0.05 0.59 -0.04 0.00 -0.07 10 1 -0.03 -0.01 -0.02 -0.28 -0.09 -0.21 0.01 -0.01 0.03 11 1 -0.02 -0.01 0.00 -0.02 0.05 0.01 -0.02 -0.02 0.00 12 8 -0.00 0.00 0.00 0.00 -0.01 0.01 0.03 -0.05 0.04 13 1 -0.00 -0.01 0.00 0.01 0.06 -0.02 0.05 0.67 -0.21 14 1 0.00 -0.00 -0.00 -0.09 0.03 -0.04 -0.60 0.17 -0.28 15 1 -0.00 0.01 -0.02 0.02 0.04 -0.02 0.00 0.02 -0.05 16 1 0.04 0.09 0.01 0.01 0.01 0.00 0.03 0.03 0.00 17 1 0.02 -0.01 0.09 0.00 -0.00 0.01 0.03 -0.02 0.03 18 1 0.48 0.06 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.08 0.16 -0.43 -0.00 -0.00 0.02 0.00 -0.00 -0.00 20 1 0.19 -0.22 -0.14 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 21 1 0.09 -0.16 0.25 0.02 -0.00 0.02 0.00 0.00 0.00 22 1 -0.13 -0.38 -0.06 0.04 0.07 0.01 0.00 -0.01 -0.00 23 1 -0.09 0.01 -0.38 0.01 0.01 0.09 0.00 -0.00 -0.01 49 50 51 A A A Frequencies -- 3005.5849 3011.2752 3019.8436 Red. masses -- 1.0799 1.0693 1.0468 Frc consts -- 5.7478 5.7131 5.6246 IR Inten -- 0.4898 30.6217 5.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 0.00 -0.01 0.02 0.01 0.01 0.03 2 6 -0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.01 0.01 3 6 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.01 0.02 -0.07 0.00 -0.00 0.01 0.00 0.00 0.00 7 6 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.03 8 1 -0.03 0.04 -0.16 0.02 -0.03 0.12 0.13 -0.14 0.64 9 1 -0.00 -0.00 0.01 0.01 0.04 -0.01 0.09 0.29 -0.06 10 1 -0.01 0.01 0.01 0.03 -0.04 -0.04 0.22 -0.26 -0.26 11 1 0.12 -0.30 0.85 -0.02 0.05 -0.14 -0.00 0.00 -0.01 12 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.02 0.03 -0.13 0.01 -0.01 0.04 -0.00 0.01 -0.02 17 1 -0.01 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 18 1 0.00 -0.00 0.01 -0.01 0.07 -0.19 0.00 -0.02 0.07 19 1 -0.00 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 20 1 0.02 -0.03 0.08 0.15 -0.32 0.80 -0.03 0.07 -0.18 21 1 -0.00 0.00 0.00 0.14 -0.14 -0.19 -0.06 0.07 0.09 22 1 -0.05 0.09 -0.31 -0.04 0.07 -0.24 -0.06 0.11 -0.38 23 1 -0.01 -0.04 0.01 -0.00 -0.00 0.01 -0.06 -0.21 0.03 52 53 54 A A A Frequencies -- 3025.0254 3028.6741 3030.8570 Red. masses -- 1.0593 1.0666 1.0621 Frc consts -- 5.7111 5.7647 5.7484 IR Inten -- 74.6434 25.1206 29.1926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.02 0.04 0.03 0.02 -0.04 4 6 0.00 0.00 0.01 -0.02 -0.01 -0.05 -0.02 -0.03 -0.03 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.07 -0.07 0.34 0.01 -0.01 0.05 0.01 -0.01 0.03 9 1 0.05 0.18 -0.04 0.01 0.04 -0.01 0.01 0.03 -0.00 10 1 0.14 -0.16 -0.16 0.03 -0.03 -0.03 0.02 -0.02 -0.02 11 1 0.04 -0.09 0.26 0.02 -0.05 0.15 0.01 -0.03 0.10 12 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.01 0.01 0.01 0.02 -0.03 -0.03 0.02 -0.02 -0.02 16 1 -0.03 0.05 -0.16 0.11 -0.17 0.60 0.07 -0.12 0.41 17 1 -0.03 -0.10 0.01 0.08 0.30 -0.04 0.15 0.49 -0.05 18 1 -0.00 0.01 -0.04 -0.04 0.21 -0.58 0.04 -0.19 0.55 19 1 0.03 0.00 0.01 0.19 0.00 0.06 -0.35 -0.02 -0.11 20 1 0.02 -0.04 0.10 -0.01 0.02 -0.07 0.01 -0.03 0.08 21 1 0.09 -0.10 -0.12 -0.08 0.08 0.10 0.10 -0.10 -0.13 22 1 0.11 -0.18 0.65 0.01 -0.02 0.07 0.01 -0.02 0.05 23 1 0.11 0.34 -0.05 0.01 0.04 -0.01 0.02 0.06 -0.01 55 56 57 A A A Frequencies -- 3061.4690 3065.1172 3067.7798 Red. masses -- 1.0998 1.0919 1.1005 Frc consts -- 6.0732 6.0442 6.1020 IR Inten -- 38.9275 58.2185 43.5814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.07 0.04 2 6 0.01 -0.01 -0.03 0.03 -0.03 -0.06 -0.01 0.01 0.03 3 6 -0.02 -0.00 -0.00 0.02 0.01 -0.01 -0.02 0.00 -0.01 4 6 -0.01 -0.07 0.05 0.00 0.02 -0.01 -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 0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 8 1 0.00 -0.00 0.01 0.01 -0.01 0.04 0.02 -0.02 0.07 9 1 -0.01 -0.02 0.00 -0.00 -0.02 0.00 -0.02 -0.07 0.01 10 1 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.04 0.05 0.04 11 1 -0.01 0.01 -0.04 -0.00 0.00 -0.01 -0.01 0.02 -0.07 12 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 16 1 -0.09 0.12 -0.50 0.03 -0.03 0.15 0.00 -0.00 0.02 17 1 0.21 0.70 -0.06 -0.07 -0.24 0.02 0.00 0.00 -0.00 18 1 -0.00 0.01 -0.05 0.01 -0.05 0.14 -0.00 -0.01 0.02 19 1 0.20 0.01 0.06 -0.24 -0.01 -0.07 0.21 0.01 0.06 20 1 0.02 -0.05 0.11 0.05 -0.09 0.20 -0.04 0.08 -0.19 21 1 -0.17 0.18 0.21 -0.41 0.44 0.51 0.15 -0.16 -0.18 22 1 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.07 0.10 -0.39 23 1 0.03 0.09 -0.01 0.12 0.37 -0.04 0.25 0.75 -0.08 58 59 60 A A A Frequencies -- 3075.9839 3079.5678 3103.5555 Red. masses -- 1.1014 1.0975 1.1011 Frc consts -- 6.1398 6.1322 6.2489 IR Inten -- 48.8920 53.1653 24.1919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 0.01 -0.05 -0.01 0.00 -0.01 0.00 -0.00 0.00 4 6 -0.00 0.01 -0.02 -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 -0.01 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.01 0.03 0.01 -0.08 0.00 -0.09 -0.01 8 1 -0.02 0.02 -0.07 0.13 -0.13 0.56 -0.01 -0.01 -0.05 9 1 0.02 0.05 -0.01 -0.11 -0.35 0.04 0.26 0.79 -0.15 10 1 0.04 -0.05 -0.05 -0.35 0.42 0.39 -0.28 0.31 0.31 11 1 0.00 -0.00 0.01 0.02 -0.04 0.11 -0.00 0.01 -0.02 12 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.01 16 1 0.04 -0.05 0.21 0.01 -0.01 0.04 -0.00 0.00 -0.00 17 1 -0.03 -0.09 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 18 1 0.01 -0.15 0.42 0.00 -0.02 0.05 0.00 0.00 -0.00 19 1 0.79 0.05 0.22 0.08 0.00 0.02 -0.00 0.00 -0.00 20 1 0.03 -0.07 0.16 0.01 -0.01 0.03 -0.00 0.00 -0.00 21 1 -0.05 0.06 0.06 -0.00 0.01 0.01 -0.00 0.00 0.00 22 1 0.01 -0.02 0.07 0.01 -0.01 0.07 -0.00 0.00 -0.01 23 1 -0.03 -0.09 0.01 -0.04 -0.11 0.01 0.01 0.03 -0.00 61 62 63 A A A Frequencies -- 3118.5798 3659.1569 3727.1424 Red. masses -- 1.0896 1.0437 1.0864 Frc consts -- 6.2438 8.2337 8.8917 IR Inten -- 13.4520 211.5144 337.2351 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.05 -0.05 -0.05 -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 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 8 -0.00 0.00 0.00 -0.03 0.04 -0.01 -0.06 -0.04 -0.01 13 1 0.00 0.00 -0.00 0.71 0.03 0.16 0.66 0.00 0.14 14 1 -0.00 0.00 -0.00 -0.24 -0.64 0.04 0.23 0.69 -0.03 15 1 -0.53 0.58 0.61 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.02 0.05 -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 0.01 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 687.276038 959.692948 1326.652870 X 0.999893 0.014628 0.000440 Y -0.014631 0.999840 0.010298 Z -0.000289 -0.010304 0.999947 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12602 0.09025 0.06529 Rotational constants (GHZ): 2.62593 1.88054 1.36037 Zero-point vibrational energy 563259.9 (Joules/Mol) 134.62234 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 164.96 249.33 320.87 366.05 424.70 (Kelvin) 432.61 461.24 527.77 598.99 685.32 744.04 799.45 978.34 1070.26 1152.76 1184.19 1209.46 1267.15 1297.47 1377.38 1393.63 1419.08 1455.35 1522.35 1564.85 1577.60 1598.45 1638.72 1719.73 1781.92 1823.91 1852.94 1906.07 1922.15 1946.44 1979.30 1982.64 1998.13 2002.23 2027.73 2046.05 2117.65 2141.49 2143.53 2144.68 2158.67 2179.35 2395.13 4324.37 4332.55 4344.88 4352.34 4357.59 4360.73 4404.77 4410.02 4413.85 4425.65 4430.81 4465.32 4486.94 5264.71 5362.53 Zero-point correction= 0.214534 (Hartree/Particle) Thermal correction to Energy= 0.223196 Thermal correction to Enthalpy= 0.224140 Thermal correction to Gibbs Free Energy= 0.182224 Sum of electronic and zero-point Energies= -350.714004 Sum of electronic and thermal Energies= -350.705343 Sum of electronic and thermal Enthalpies= -350.704399 Sum of electronic and thermal Free Energies= -350.746315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.058 34.691 88.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.261 Vibrational 138.280 28.730 19.822 Vibration 1 0.608 1.937 3.189 Vibration 2 0.627 1.875 2.399 Vibration 3 0.649 1.806 1.934 Vibration 4 0.665 1.755 1.700 Vibration 5 0.689 1.683 1.444 Vibration 6 0.693 1.672 1.413 Vibration 7 0.706 1.634 1.307 Vibration 8 0.740 1.541 1.093 Vibration 9 0.780 1.435 0.905 Vibration 10 0.833 1.303 0.720 Vibration 11 0.872 1.212 0.617 Vibration 12 0.911 1.127 0.533 Q Log10(Q) Ln(Q) Total Bot 0.152377D-83 -83.817081 -192.995962 Total V=0 0.727417D+15 14.861784 34.220521 Vib (Bot) 0.937403D-97 -97.028074 -223.415396 Vib (Bot) 1 0.178453D+01 0.251525 0.579157 Vib (Bot) 2 0.116167D+01 0.065084 0.149862 Vib (Bot) 3 0.885831D+00 -0.052649 -0.121229 Vib (Bot) 4 0.765520D+00 -0.116044 -0.267200 Vib (Bot) 5 0.645999D+00 -0.189768 -0.436958 Vib (Bot) 6 0.632255D+00 -0.199108 -0.458462 Vib (Bot) 7 0.586181D+00 -0.231968 -0.534127 Vib (Bot) 8 0.497397D+00 -0.303297 -0.698367 Vib (Bot) 9 0.422951D+00 -0.373710 -0.860499 Vib (Bot) 10 0.352228D+00 -0.453176 -1.043476 Vib (Bot) 11 0.312949D+00 -0.504526 -1.161714 Vib (Bot) 12 0.280899D+00 -0.551450 -1.269761 Vib (V=0) 0.447498D+02 1.650791 3.801087 Vib (V=0) 1 0.235326D+01 0.371669 0.855800 Vib (V=0) 2 0.176471D+01 0.246673 0.567985 Vib (V=0) 3 0.151720D+01 0.181043 0.416867 Vib (V=0) 4 0.141434D+01 0.150554 0.346664 Vib (V=0) 5 0.131689D+01 0.119551 0.275275 Vib (V=0) 6 0.130607D+01 0.115966 0.267022 Vib (V=0) 7 0.127046D+01 0.103961 0.239379 Vib (V=0) 8 0.120527D+01 0.081084 0.186702 Vib (V=0) 9 0.115490D+01 0.062543 0.144009 Vib (V=0) 10 0.111161D+01 0.045952 0.105808 Vib (V=0) 11 0.108986D+01 0.037372 0.086051 Vib (V=0) 12 0.107350D+01 0.030803 0.070926 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.334854D+06 5.524856 12.721451 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002654 0.000007756 0.000003292 2 6 -0.000004725 0.000005536 0.000002642 3 6 0.000015051 0.000007982 0.000003299 4 6 -0.000016598 0.000009564 0.000020677 5 6 0.000027110 -0.000082800 -0.000021323 6 6 0.000001452 0.000023693 0.000006127 7 6 0.000004932 -0.000001741 -0.000007584 8 1 -0.000004363 0.000001092 0.000000727 9 1 -0.000006733 0.000001608 0.000001984 10 1 -0.000001609 -0.000005082 0.000000997 11 1 0.000008638 -0.000004629 -0.000004665 12 8 -0.000018810 0.000055159 0.000006354 13 1 0.000002409 -0.000014838 -0.000005389 14 1 -0.000012203 0.000000954 0.000003232 15 1 0.000001181 -0.000006657 -0.000007773 16 1 0.000010000 -0.000002332 0.000002867 17 1 0.000006810 -0.000003244 -0.000010638 18 1 -0.000004552 -0.000002278 -0.000001488 19 1 0.000002249 0.000001676 -0.000002572 20 1 0.000004849 0.000005263 0.000001601 21 1 -0.000003451 0.000005539 0.000002293 22 1 -0.000007866 -0.000003929 0.000001233 23 1 -0.000001116 0.000001706 0.000004109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082800 RMS 0.000014581 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060090 RMS 0.000006782 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00336 0.00410 0.00422 0.00483 Eigenvalues --- 0.01481 0.01602 0.02431 0.02926 0.03338 Eigenvalues --- 0.03513 0.03826 0.03852 0.03871 0.04136 Eigenvalues --- 0.04280 0.04460 0.04627 0.04821 0.05118 Eigenvalues --- 0.05350 0.05802 0.06385 0.06785 0.07087 Eigenvalues --- 0.07290 0.07733 0.07874 0.08755 0.10234 Eigenvalues --- 0.10848 0.11455 0.11778 0.12343 0.13718 Eigenvalues --- 0.14140 0.14440 0.16281 0.18469 0.19770 Eigenvalues --- 0.21264 0.23974 0.24826 0.24994 0.27110 Eigenvalues --- 0.27371 0.28576 0.30189 0.32295 0.32453 Eigenvalues --- 0.32505 0.32595 0.32716 0.32803 0.33327 Eigenvalues --- 0.33409 0.33438 0.33549 0.33842 0.34277 Eigenvalues --- 0.34429 0.48943 0.49256 Angle between quadratic step and forces= 57.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020398 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89553 0.00000 0.00000 0.00001 0.00001 2.89554 R2 2.90606 0.00000 0.00000 0.00001 0.00001 2.90607 R3 2.06976 0.00000 0.00000 0.00002 0.00002 2.06978 R4 2.06439 -0.00000 0.00000 -0.00000 -0.00000 2.06439 R5 2.89390 0.00001 0.00000 0.00003 0.00003 2.89393 R6 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07061 R7 2.06449 0.00000 0.00000 0.00000 0.00000 2.06450 R8 2.89760 -0.00001 0.00000 -0.00004 -0.00004 2.89756 R9 2.06782 0.00000 0.00000 0.00001 0.00001 2.06783 R10 2.06323 -0.00000 0.00000 -0.00001 -0.00001 2.06323 R11 2.85580 0.00001 0.00000 0.00013 0.00013 2.85593 R12 2.07004 -0.00000 0.00000 -0.00003 -0.00003 2.07001 R13 2.06615 0.00000 0.00000 0.00002 0.00002 2.06616 R14 2.86962 -0.00000 0.00000 0.00003 0.00003 2.86965 R15 2.99282 -0.00006 0.00000 -0.00077 -0.00077 2.99205 R16 2.05588 -0.00000 0.00000 0.00001 0.00001 2.05589 R17 2.89591 0.00000 0.00000 0.00002 0.00002 2.89592 R18 2.07439 -0.00001 0.00000 -0.00004 -0.00004 2.07435 R19 2.06832 -0.00000 0.00000 -0.00001 -0.00001 2.06831 R20 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R21 2.06422 -0.00000 0.00000 -0.00001 -0.00001 2.06421 R22 1.84347 0.00000 0.00000 0.00001 0.00001 1.84349 R23 1.84363 -0.00001 0.00000 -0.00001 -0.00001 1.84362 A1 1.96071 0.00000 0.00000 -0.00000 -0.00000 1.96071 A2 1.91538 -0.00000 0.00000 -0.00001 -0.00001 1.91536 A3 1.92677 -0.00000 0.00000 -0.00001 -0.00001 1.92676 A4 1.90881 0.00000 0.00000 0.00005 0.00005 1.90885 A5 1.89161 0.00000 0.00000 0.00002 0.00002 1.89163 A6 1.85754 -0.00000 0.00000 -0.00004 -0.00004 1.85749 A7 1.94449 0.00000 0.00000 -0.00002 -0.00002 1.94447 A8 1.90962 0.00000 0.00000 0.00001 0.00001 1.90963 A9 1.91649 -0.00000 0.00000 -0.00001 -0.00001 1.91648 A10 1.91043 -0.00000 0.00000 -0.00001 -0.00001 1.91041 A11 1.91898 0.00000 0.00000 0.00003 0.00003 1.91901 A12 1.86198 0.00000 0.00000 0.00001 0.00001 1.86199 A13 1.94436 -0.00000 0.00000 -0.00005 -0.00005 1.94432 A14 1.91391 -0.00000 0.00000 -0.00004 -0.00004 1.91387 A15 1.93109 0.00000 0.00000 0.00001 0.00001 1.93110 A16 1.91484 0.00000 0.00000 0.00004 0.00004 1.91488 A17 1.89838 -0.00000 0.00000 0.00003 0.00003 1.89841 A18 1.85927 -0.00000 0.00000 0.00001 0.00001 1.85928 A19 1.98100 -0.00000 0.00000 -0.00005 -0.00005 1.98095 A20 1.92226 -0.00000 0.00000 0.00005 0.00005 1.92230 A21 1.95178 0.00001 0.00000 0.00000 0.00000 1.95178 A22 1.82840 0.00001 0.00000 0.00015 0.00015 1.82855 A23 1.92762 -0.00001 0.00000 -0.00014 -0.00014 1.92748 A24 1.84379 -0.00000 0.00000 0.00001 0.00001 1.84380 A25 2.01163 -0.00000 0.00000 -0.00003 -0.00003 2.01160 A26 1.84084 -0.00000 0.00000 0.00007 0.00007 1.84091 A27 1.96998 0.00000 0.00000 -0.00011 -0.00011 1.96987 A28 1.86013 0.00002 0.00000 0.00025 0.00025 1.86037 A29 1.96444 -0.00001 0.00000 -0.00020 -0.00020 1.96423 A30 1.79441 -0.00001 0.00000 0.00010 0.00010 1.79451 A31 1.95669 -0.00000 0.00000 0.00001 0.00001 1.95670 A32 1.97164 0.00000 0.00000 0.00000 0.00000 1.97164 A33 1.88401 0.00000 0.00000 0.00001 0.00001 1.88402 A34 1.98136 0.00000 0.00000 -0.00002 -0.00002 1.98134 A35 1.78181 -0.00000 0.00000 0.00002 0.00002 1.78183 A36 1.87363 -0.00000 0.00000 -0.00001 -0.00001 1.87362 A37 1.95988 0.00000 0.00000 0.00002 0.00002 1.95990 A38 1.91511 -0.00000 0.00000 -0.00003 -0.00003 1.91508 A39 1.95082 -0.00000 0.00000 -0.00002 -0.00002 1.95080 A40 1.85564 0.00000 0.00000 0.00002 0.00002 1.85566 A41 1.89655 -0.00000 0.00000 -0.00001 -0.00001 1.89655 A42 1.88185 0.00000 0.00000 0.00001 0.00001 1.88186 A43 1.95577 0.00002 0.00000 0.00030 0.00030 1.95606 A44 1.94840 -0.00002 0.00000 -0.00006 -0.00006 1.94834 A45 1.87784 0.00000 0.00000 0.00010 0.00010 1.87795 D1 -0.96878 0.00000 0.00000 -0.00004 -0.00004 -0.96882 D2 1.14606 -0.00000 0.00000 -0.00007 -0.00007 1.14599 D3 -3.09906 -0.00000 0.00000 -0.00006 -0.00006 -3.09912 D4 1.15874 0.00000 0.00000 0.00000 0.00000 1.15874 D5 -3.00962 0.00000 0.00000 -0.00002 -0.00002 -3.00964 D6 -0.97155 0.00000 0.00000 -0.00001 -0.00001 -0.97156 D7 -3.08237 -0.00000 0.00000 -0.00006 -0.00006 -3.08243 D8 -0.96753 -0.00000 0.00000 -0.00009 -0.00009 -0.96762 D9 1.07053 -0.00000 0.00000 -0.00008 -0.00008 1.07045 D10 0.88416 -0.00000 0.00000 -0.00004 -0.00004 0.88412 D11 -3.13365 0.00000 0.00000 -0.00006 -0.00006 -3.13371 D12 -1.06479 0.00000 0.00000 -0.00007 -0.00007 -1.06487 D13 -1.24708 -0.00000 0.00000 -0.00005 -0.00005 -1.24714 D14 1.01829 0.00000 0.00000 -0.00008 -0.00008 1.01822 D15 3.08715 -0.00000 0.00000 -0.00009 -0.00009 3.08706 D16 3.01781 -0.00000 0.00000 -0.00004 -0.00004 3.01777 D17 -1.00000 0.00000 0.00000 -0.00006 -0.00006 -1.00006 D18 1.06885 0.00000 0.00000 -0.00007 -0.00007 1.06878 D19 0.95676 0.00000 0.00000 0.00017 0.00017 0.95693 D20 -1.16643 0.00000 0.00000 0.00017 0.00017 -1.16626 D21 3.07087 0.00000 0.00000 0.00018 0.00018 3.07105 D22 -1.15760 0.00000 0.00000 0.00018 0.00018 -1.15742 D23 3.00239 -0.00000 0.00000 0.00019 0.00019 3.00257 D24 0.95651 0.00000 0.00000 0.00019 0.00019 0.95670 D25 3.08560 0.00000 0.00000 0.00016 0.00016 3.08577 D26 0.96241 -0.00000 0.00000 0.00017 0.00017 0.96257 D27 -1.08347 0.00000 0.00000 0.00017 0.00017 -1.08330 D28 -0.88254 -0.00000 0.00000 -0.00018 -0.00018 -0.88272 D29 1.16103 0.00000 0.00000 0.00000 0.00000 1.16104 D30 -3.07761 0.00000 0.00000 0.00004 0.00004 -3.07756 D31 1.24012 -0.00001 0.00000 -0.00024 -0.00024 1.23988 D32 -2.99950 0.00000 0.00000 -0.00005 -0.00005 -2.99955 D33 -0.95495 0.00000 0.00000 -0.00001 -0.00001 -0.95496 D34 -3.01564 -0.00000 0.00000 -0.00018 -0.00018 -3.01583 D35 -0.97207 0.00000 0.00000 0.00000 0.00000 -0.97207 D36 1.07248 0.00000 0.00000 0.00004 0.00004 1.07252 D37 0.82496 0.00001 0.00000 0.00009 0.00009 0.82506 D38 -1.22150 -0.00001 0.00000 -0.00024 -0.00024 -1.22174 D39 3.11566 0.00000 0.00000 -0.00035 -0.00035 3.11531 D40 -1.27266 0.00001 0.00000 -0.00003 -0.00003 -1.27269 D41 2.96406 -0.00001 0.00000 -0.00037 -0.00037 2.96369 D42 1.01804 -0.00000 0.00000 -0.00048 -0.00048 1.01756 D43 3.03282 0.00001 0.00000 -0.00006 -0.00006 3.03276 D44 0.98636 -0.00001 0.00000 -0.00039 -0.00039 0.98597 D45 -0.95967 0.00000 0.00000 -0.00050 -0.00050 -0.96017 D46 -0.81647 -0.00000 0.00000 0.00003 0.00003 -0.81645 D47 -3.07681 -0.00000 0.00000 0.00003 0.00003 -3.07677 D48 1.19565 -0.00000 0.00000 0.00005 0.00005 1.19570 D49 1.21909 0.00000 0.00000 0.00026 0.00026 1.21935 D50 -1.04125 0.00000 0.00000 0.00027 0.00027 -1.04098 D51 -3.05198 0.00000 0.00000 0.00029 0.00029 -3.05169 D52 -3.10981 0.00000 0.00000 0.00043 0.00043 -3.10938 D53 0.91304 -0.00000 0.00000 0.00043 0.00043 0.91347 D54 -1.09769 0.00000 0.00000 0.00045 0.00045 -1.09724 D55 -3.09966 0.00000 0.00000 0.00007 0.00007 -3.09959 D56 -0.99188 0.00000 0.00000 0.00037 0.00037 -0.99151 D57 1.03713 -0.00000 0.00000 -0.00006 -0.00006 1.03707 D58 -3.13828 -0.00000 0.00000 0.00024 0.00024 -3.13804 D59 -1.03216 0.00000 0.00000 0.00002 0.00002 -1.03214 D60 1.07562 0.00000 0.00000 0.00032 0.00032 1.07593 D61 -0.97180 -0.00000 0.00000 -0.00024 -0.00024 -0.97204 D62 1.08790 -0.00000 0.00000 -0.00022 -0.00022 1.08768 D63 -3.10854 -0.00000 0.00000 -0.00023 -0.00023 -3.10877 D64 1.28095 0.00000 0.00000 -0.00024 -0.00024 1.28071 D65 -2.94254 0.00000 0.00000 -0.00022 -0.00022 -2.94276 D66 -0.85579 -0.00000 0.00000 -0.00023 -0.00023 -0.85603 D67 -3.04669 -0.00000 0.00000 -0.00024 -0.00024 -3.04693 D68 -0.98699 -0.00000 0.00000 -0.00022 -0.00022 -0.98721 D69 1.09976 -0.00000 0.00000 -0.00023 -0.00023 1.09952 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-4.212586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5322 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5378 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0953 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5314 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0957 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0925 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0942 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0918 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0954 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0934 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5185 -DE/DX = 0.0 ! ! R15 R(5,12) 1.5837 -DE/DX = -0.0001 ! ! R16 R(5,15) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5324 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0977 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0945 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0906 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0923 -DE/DX = 0.0 ! ! R22 R(12,13) 0.9755 -DE/DX = 0.0 ! ! R23 R(12,14) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3403 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.743 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.3959 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.3666 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.3813 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4112 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4133 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.8065 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4593 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9496 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.6834 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4039 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.6588 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6436 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.712 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.769 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.5283 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5028 -DE/DX = 0.0 ! ! A20 A(3,4,16) 110.1371 -DE/DX = 0.0 ! ! A21 A(3,4,17) 111.8285 -DE/DX = 0.0 ! ! A22 A(5,4,16) 104.7597 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.4444 -DE/DX = 0.0 ! ! A24 A(16,4,17) 105.6415 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.2579 -DE/DX = 0.0 ! ! A26 A(4,5,12) 105.4723 -DE/DX = 0.0 ! ! A27 A(4,5,15) 112.8718 -DE/DX = 0.0 ! ! A28 A(6,5,12) 106.5775 -DE/DX = 0.0 ! ! A29 A(6,5,15) 112.5539 -DE/DX = 0.0 ! ! A30 A(12,5,15) 102.8119 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1098 -DE/DX = 0.0 ! ! A32 A(1,6,7) 112.9667 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.9458 -DE/DX = 0.0 ! ! A34 A(5,6,7) 113.5235 -DE/DX = 0.0 ! ! A35 A(5,6,11) 102.0901 -DE/DX = 0.0 ! ! A36 A(7,6,11) 107.3511 -DE/DX = 0.0 ! ! A37 A(6,7,8) 112.2926 -DE/DX = 0.0 ! ! A38 A(6,7,9) 109.7275 -DE/DX = 0.0 ! ! A39 A(6,7,10) 111.7739 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.3203 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.6645 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.822 -DE/DX = 0.0 ! ! A43 A(5,12,13) 112.0572 -DE/DX = 0.0 ! ! A44 A(5,12,14) 111.6352 -DE/DX = 0.0 ! ! A45 A(13,12,14) 107.5926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5069 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.6642 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5632 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.3906 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.4383 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.6657 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6066 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.4356 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.337 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.6589 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -179.5448 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.0081 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.4525 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 58.3438 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 176.8804 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.9078 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -57.2958 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 61.2408 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.8185 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.8317 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 175.948 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.3257 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.0242 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 54.8038 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.7921 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.1419 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -62.0784 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -50.5658 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 66.5223 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.3338 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 71.0534 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -171.8584 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.7146 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.7836 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -55.6955 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.4484 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 47.2669 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -69.9867 -DE/DX = 0.0 ! ! D39 D(3,4,5,15) 178.5141 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -72.918 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 169.8284 -DE/DX = 0.0 ! ! D42 D(16,4,5,15) 58.3291 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 173.7678 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 56.5142 -DE/DX = 0.0 ! ! D45 D(17,4,5,15) -54.985 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -46.7804 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -176.2882 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 68.5057 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 69.8486 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -59.6592 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -174.8653 -DE/DX = 0.0 ! ! D52 D(15,5,6,1) -178.1789 -DE/DX = 0.0 ! ! D53 D(15,5,6,7) 52.3133 -DE/DX = 0.0 ! ! D54 D(15,5,6,11) -62.8929 -DE/DX = 0.0 ! ! D55 D(4,5,12,13) -177.5974 -DE/DX = 0.0 ! ! D56 D(4,5,12,14) -56.8307 -DE/DX = 0.0 ! ! D57 D(6,5,12,13) 59.4231 -DE/DX = 0.0 ! ! D58 D(6,5,12,14) -179.8102 -DE/DX = 0.0 ! ! D59 D(15,5,12,13) -59.1383 -DE/DX = 0.0 ! ! D60 D(15,5,12,14) 61.6284 -DE/DX = 0.0 ! ! D61 D(1,6,7,8) -55.6803 -DE/DX = 0.0 ! ! D62 D(1,6,7,9) 62.3319 -DE/DX = 0.0 ! ! D63 D(1,6,7,10) -178.1064 -DE/DX = 0.0 ! ! D64 D(5,6,7,8) 73.3929 -DE/DX = 0.0 ! ! D65 D(5,6,7,9) -168.595 -DE/DX = 0.0 ! ! D66 D(5,6,7,10) -49.0333 -DE/DX = 0.0 ! ! D67 D(11,6,7,8) -174.5624 -DE/DX = 0.0 ! ! D68 D(11,6,7,9) -56.5502 -DE/DX = 0.0 ! ! D69 D(11,6,7,10) 63.0115 -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 0.280515D+01 0.712997D+01 0.237830D+02 x 0.259434D+01 0.659416D+01 0.219958D+02 y 0.198763D+00 0.505206D+00 0.168519D+01 z -0.104820D+01 -0.266426D+01 -0.888700D+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 0.107089D+03 0.158689D+02 0.176565D+02 aniso 0.121234D+02 0.179651D+01 0.199888D+01 xx 0.107465D+03 0.159247D+02 0.177187D+02 yx 0.975885D+00 0.144611D+00 0.160902D+00 yy 0.100271D+03 0.148586D+02 0.165324D+02 zx 0.964684D+00 0.142951D+00 0.159055D+00 zy -0.174684D+01 -0.258856D+00 -0.288016D+00 zz 0.113530D+03 0.168234D+02 0.187185D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00251460 0.01008917 0.03895624 6 2.66188072 -0.18876055 -1.07708246 6 4.68142013 -0.14228123 0.99510444 6 4.20659662 -2.19844413 2.98075813 6 1.53841704 -2.20410408 3.99879151 6 -0.52944548 -2.05478473 2.01476563 6 -3.19552687 -1.89389656 3.13386951 1 -3.59013531 -0.03802217 3.95725645 1 -4.59296442 -2.17614567 1.64550740 1 -3.50878143 -3.33675206 4.57645414 1 -0.36327124 -3.89638512 1.07455225 8 1.31136484 0.27685203 5.65718353 1 -0.33813278 0.41905478 6.46794018 1 2.59054979 0.32706855 6.98388502 1 1.20937707 -3.70050006 5.36962544 1 4.45366740 -4.07317145 2.13848602 1 5.56997893 -2.09973531 4.53008466 1 4.70195984 1.71450200 1.90494955 1 6.55929231 -0.42077225 0.18703651 1 2.82504969 -1.94604832 -2.16002587 1 2.98079775 1.35835840 -2.40631093 1 -0.26013256 1.87164558 0.90621929 1 -1.42076964 -0.13999121 -1.45360890 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.280515D+01 0.712997D+01 0.237830D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.280515D+01 0.712997D+01 0.237830D+02 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 0.107089D+03 0.158689D+02 0.176565D+02 aniso 0.121234D+02 0.179651D+01 0.199888D+01 xx 0.113429D+03 0.168084D+02 0.187018D+02 yx 0.512040D+00 0.758765D-01 0.844240D-01 yy 0.100008D+03 0.148196D+02 0.164890D+02 zx -0.154494D+01 -0.228937D+00 -0.254726D+00 zy -0.949450D+00 -0.140694D+00 -0.156543D+00 zz 0.107830D+03 0.159787D+02 0.177787D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\2 9-Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) cis (1R,2S) protonated 2-methylcyclohexa nol isomer 3\\1,1\C,0.0188181858,-0.0037952727,-0.0093120888\C,-0.0003 977563,-0.0080619612,1.5228092284\C,1.4181702416,-0.0058524575,2.09970 01544\C,2.2432531829,1.1646856867,1.5517754187\C,2.2085859082,1.273199 4328,0.0448496357\C,0.8284589518,1.1722820074,-0.5804654902\C,0.847880 0321,1.1967211559,-2.1125946981\H,1.2189129837,0.2590595268,-2.5381222 202\H,-0.1666938723,1.3250057814,-2.4916264261\H,1.4549230067,2.019455 6364,-2.4970571249\H,0.3549984013,2.1038040488,-0.2441702222\O,3.03751 52126,0.0330470178,-0.4872240847\H,3.1085394527,0.0301127656,-1.460154 2871\H,3.943501421,0.0240236472,-0.1253997428\H,2.7760098363,2.1218709 134,-0.3311429659\H,1.8330425794,2.1153038394,1.9095377155\H,3.2762303 88,1.1363170355,1.9089671796\H,1.9144330483,-0.9512317855,1.8602202628 \H,1.390621285,0.0632743888,3.1889777741\H,-0.5421834514,0.8737309277, 1.8826954354\H,-0.5482003265,-0.8816611927,1.8837186975\H,0.438821143, -0.9462658346,-0.3766840838\H,-0.9986328183,0.0551722411,-0.4026567855 \\Version=ES64L-G16RevC.01\State=1-A\HF=-350.9285388\RMSD=2.237e-09\RM SF=1.458e-05\ZeroPoint=0.2145344\Thermal=0.2231961\ETot=-350.7053427\H Tot=-350.7043985\GTot=-350.7463149\Dipole=2.5943428,0.1987635,-1.04819 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THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 2 hours 29 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 12 minutes 28.3 seconds. File lengths (MBytes): RWF= 217 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 12:42:12 2021.