Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/562420/Gau-4318.inp" -scrdir="/scratch/webmo-13362/562420/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4319. 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 4-Feb-2021 ****************************************** ---------------------------------------------------------------------- #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) protonated 1-methycyclohexanol ----------------------------------------- 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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 O 5 B8 6 A7 1 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 C 5 B11 6 A10 1 D9 0 H 12 B12 5 A11 6 D10 0 H 12 B13 5 A12 6 D11 0 H 12 B14 5 A13 6 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 1.53456 B2 1.53456 B3 1.53437 B4 1.53821 B5 1.53437 B6 1.11523 B7 1.11586 B8 1.5 B9 1.05 B10 1.05 B11 1.53544 B12 1.1134 B13 1.1134 B14 1.11388 B15 1.11586 B16 1.11523 B17 1.1172 B18 1.11573 B19 1.11612 B20 1.11667 B21 1.1172 B22 1.11573 A1 110.56389 A2 110.88484 A3 110.8751 A4 110.88484 A5 109.63011 A6 109.64152 A7 109.00777 A8 109.47122 A9 109.47122 A10 110.8877 A11 110.42415 A12 110.42415 A13 111.73295 A14 109.64152 A15 109.63011 A16 109.36473 A17 109.96932 A18 109.52295 A19 110.01425 A20 109.36473 A21 109.96932 D1 56.3368 D2 -57.27291 D3 -56.3368 D4 178.36274 D5 -64.14002 D6 61.95043 D7 38.80996 D8 158.80996 D9 179.73015 D10 -178.18918 D11 -59.57181 D12 61.11951 D13 64.14002 D14 -178.36274 D15 -64.44644 D16 178.22159 D17 64.44158 D18 -178.05168 D19 64.44644 D20 -178.22159 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5346 estimate D2E/DX2 ! ! R2 R(1,6) 1.5344 estimate D2E/DX2 ! ! R3 R(1,22) 1.1172 estimate D2E/DX2 ! ! R4 R(1,23) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.5346 estimate D2E/DX2 ! ! R6 R(2,20) 1.1161 estimate D2E/DX2 ! ! R7 R(2,21) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5344 estimate D2E/DX2 ! ! R9 R(3,18) 1.1172 estimate D2E/DX2 ! ! R10 R(3,19) 1.1157 estimate D2E/DX2 ! ! R11 R(4,5) 1.5382 estimate D2E/DX2 ! ! R12 R(4,16) 1.1159 estimate D2E/DX2 ! ! R13 R(4,17) 1.1152 estimate D2E/DX2 ! ! R14 R(5,6) 1.5382 estimate D2E/DX2 ! ! R15 R(5,9) 1.5 estimate D2E/DX2 ! ! R16 R(5,12) 1.5354 estimate D2E/DX2 ! ! R17 R(6,7) 1.1152 estimate D2E/DX2 ! ! R18 R(6,8) 1.1159 estimate D2E/DX2 ! ! R19 R(9,10) 1.05 estimate D2E/DX2 ! ! R20 R(9,11) 1.05 estimate D2E/DX2 ! ! R21 R(12,13) 1.1134 estimate D2E/DX2 ! ! R22 R(12,14) 1.1134 estimate D2E/DX2 ! ! R23 R(12,15) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8848 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.3647 estimate D2E/DX2 ! ! A3 A(2,1,23) 109.9693 estimate D2E/DX2 ! ! A4 A(6,1,22) 109.4455 estimate D2E/DX2 ! ! A5 A(6,1,23) 110.0042 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.0907 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5639 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.5229 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.0143 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.5229 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.0143 estimate D2E/DX2 ! ! A12 A(20,2,21) 107.1357 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8848 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.3647 estimate D2E/DX2 ! ! A15 A(2,3,19) 109.9693 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.4455 estimate D2E/DX2 ! ! A17 A(4,3,19) 110.0042 estimate D2E/DX2 ! ! A18 A(18,3,19) 107.0907 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.8751 estimate D2E/DX2 ! ! A20 A(3,4,16) 109.6415 estimate D2E/DX2 ! ! A21 A(3,4,17) 109.6301 estimate D2E/DX2 ! ! A22 A(5,4,16) 109.8086 estimate D2E/DX2 ! ! A23 A(5,4,17) 109.5565 estimate D2E/DX2 ! ! A24 A(16,4,17) 107.2562 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.7868 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.0078 estimate D2E/DX2 ! ! A27 A(4,5,12) 110.8877 estimate D2E/DX2 ! ! A28 A(6,5,9) 109.0078 estimate D2E/DX2 ! ! A29 A(6,5,12) 110.8877 estimate D2E/DX2 ! ! A30 A(9,5,12) 107.1922 estimate D2E/DX2 ! ! A31 A(1,6,5) 110.8751 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.6301 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.6415 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.5565 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.8086 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.2562 estimate D2E/DX2 ! ! A37 A(5,9,10) 109.4712 estimate D2E/DX2 ! ! A38 A(5,9,11) 109.4712 estimate D2E/DX2 ! ! A39 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A40 A(5,12,13) 110.4242 estimate D2E/DX2 ! ! A41 A(5,12,14) 110.4242 estimate D2E/DX2 ! ! A42 A(5,12,15) 111.7329 estimate D2E/DX2 ! ! A43 A(13,12,14) 107.3887 estimate D2E/DX2 ! ! A44 A(13,12,15) 108.3675 estimate D2E/DX2 ! ! A45 A(14,12,15) 108.3675 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.3368 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 64.4416 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -178.0517 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 64.4464 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -174.7752 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -57.2684 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -178.2216 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -57.4432 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 60.0635 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.2729 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.3627 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.14 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -63.4625 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 57.6273 estimate D2E/DX2 ! ! D15 D(22,1,6,8) 175.1245 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 179.1373 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -59.7729 estimate D2E/DX2 ! ! D18 D(23,1,6,8) 57.7244 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.3368 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -64.4464 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 178.2216 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -64.4416 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 174.7752 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 57.4432 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 178.0517 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 57.2684 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -60.0635 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -57.2729 estimate D2E/DX2 ! ! D29 D(2,3,4,16) 64.14 estimate D2E/DX2 ! ! D30 D(2,3,4,17) -178.3627 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 63.4625 estimate D2E/DX2 ! ! D32 D(18,3,4,16) -175.1245 estimate D2E/DX2 ! ! D33 D(18,3,4,17) -57.6273 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -179.1373 estimate D2E/DX2 ! ! D35 D(19,3,4,16) -57.7244 estimate D2E/DX2 ! ! D36 D(19,3,4,17) 59.7729 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 57.3918 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -61.9504 estimate D2E/DX2 ! ! D39 D(3,4,5,12) -179.7301 estimate D2E/DX2 ! ! D40 D(16,4,5,6) -63.9229 estimate D2E/DX2 ! ! D41 D(16,4,5,9) 176.7349 estimate D2E/DX2 ! ! D42 D(16,4,5,12) 58.9552 estimate D2E/DX2 ! ! D43 D(17,4,5,6) 178.525 estimate D2E/DX2 ! ! D44 D(17,4,5,9) 59.1828 estimate D2E/DX2 ! ! D45 D(17,4,5,12) -58.5969 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -57.3918 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -178.525 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 63.9229 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 61.9504 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -59.1828 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -176.7349 estimate D2E/DX2 ! ! D52 D(12,5,6,1) 179.7301 estimate D2E/DX2 ! ! D53 D(12,5,6,7) 58.5969 estimate D2E/DX2 ! ! D54 D(12,5,6,8) -58.9552 estimate D2E/DX2 ! ! D55 D(4,5,9,10) 158.6354 estimate D2E/DX2 ! ! D56 D(4,5,9,11) -81.3646 estimate D2E/DX2 ! ! D57 D(6,5,9,10) 38.81 estimate D2E/DX2 ! ! D58 D(6,5,9,11) 158.81 estimate D2E/DX2 ! ! D59 D(12,5,9,10) -81.2773 estimate D2E/DX2 ! ! D60 D(12,5,9,11) 38.7227 estimate D2E/DX2 ! ! D61 D(4,5,12,13) 59.5718 estimate D2E/DX2 ! ! D62 D(4,5,12,14) 178.1892 estimate D2E/DX2 ! ! D63 D(4,5,12,15) -61.1195 estimate D2E/DX2 ! ! D64 D(6,5,12,13) -178.1892 estimate D2E/DX2 ! ! D65 D(6,5,12,14) -59.5718 estimate D2E/DX2 ! ! D66 D(6,5,12,15) 61.1195 estimate D2E/DX2 ! ! D67 D(9,5,12,13) -59.3087 estimate D2E/DX2 ! ! D68 D(9,5,12,14) 59.3087 estimate D2E/DX2 ! ! D69 D(9,5,12,15) 180.0 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 1.534563 3 6 0 1.436782 0.000000 2.073581 4 6 0 2.228033 1.193163 1.521710 5 6 0 2.238380 1.179734 -0.016408 6 6 0 0.794634 1.193163 -0.546987 7 1 0 0.806162 1.156329 -1.661547 8 1 0 0.292355 2.145048 -0.252428 9 8 0 2.921129 -0.069286 -0.489485 10 1 0 2.625896 -0.277590 -1.475359 11 1 0 3.961749 0.066964 -0.457134 12 6 0 3.035756 2.369904 -0.568910 13 1 0 4.087872 2.334600 -0.206317 14 1 0 3.065825 2.334600 -1.681347 15 1 0 2.590704 3.343328 -0.260534 16 1 0 1.775816 2.145048 1.888520 17 1 0 3.275623 1.156329 1.902408 18 1 0 1.943315 -0.950897 1.778022 19 1 0 1.425382 0.032544 3.188779 20 1 0 -0.538305 0.903791 1.907554 21 1 0 -0.551572 -0.892553 1.916747 22 1 0 0.454646 -0.950897 -0.370441 23 1 0 -1.048143 0.032544 -0.381041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534563 0.000000 3 C 2.522713 1.534563 0.000000 4 C 2.950147 2.527436 1.534365 0.000000 5 C 2.530294 2.967765 2.530294 1.538212 0.000000 6 C 1.534365 2.527436 2.950147 2.516771 1.538212 7 H 2.178929 3.493152 3.960550 3.486574 2.181348 8 H 2.179547 2.807141 3.364709 2.792937 2.185074 9 O 2.962666 3.554513 2.962666 2.473674 1.500000 10 H 3.024743 4.004000 3.753135 3.362117 2.098214 11 H 3.988598 4.434726 3.575536 2.861804 2.098214 12 C 3.893060 4.388264 3.893060 2.531369 1.535439 13 H 4.712072 5.019135 4.204351 2.783515 2.188699 14 H 4.204351 5.019135 4.712072 3.502049 2.188699 15 H 4.237625 4.594775 4.237625 2.816226 2.205644 16 H 3.364709 2.807141 2.179547 1.115856 2.185074 17 H 3.960550 3.493152 2.178929 1.115228 2.181348 18 H 2.800365 2.177143 1.117200 2.178016 2.801184 19 H 3.493005 2.183850 1.115731 2.184125 3.500033 20 H 2.178388 1.116124 2.178388 2.808067 3.389359 21 H 2.185132 1.116667 2.185132 3.497494 3.976844 22 H 1.117200 2.177143 2.800365 3.364837 2.801184 23 H 1.115731 2.183850 3.493005 3.962427 3.500033 6 7 8 9 10 6 C 0.000000 7 H 1.115228 0.000000 8 H 1.115856 1.796435 0.000000 9 O 2.473674 2.710894 3.445276 0.000000 10 H 2.525571 2.324268 3.579127 1.050000 0.000000 11 H 3.362590 3.548952 4.221942 1.050000 1.714643 12 C 2.531369 2.763641 2.770735 2.443173 2.828226 13 H 3.502049 3.778311 3.800527 2.687032 3.251365 14 H 2.783515 2.548488 3.125680 2.687032 2.656973 15 H 2.816226 3.151253 2.591978 3.436209 3.819435 16 H 2.792937 3.810613 2.604672 3.445276 4.231725 17 H 3.486574 4.335898 3.810613 2.710894 3.726604 18 H 3.364837 4.190961 4.053798 2.622012 3.391717 19 H 3.962427 5.017169 4.193844 3.972059 4.826136 20 H 2.808067 3.822284 2.626069 4.319764 4.780370 21 H 3.497494 4.341145 3.826820 4.304343 4.688375 22 H 2.178016 2.496181 3.102441 2.622012 2.527550 23 H 2.184125 2.518141 2.505225 3.972059 3.846073 11 12 13 14 15 11 H 0.000000 12 C 2.484651 0.000000 13 H 2.284949 1.113404 0.000000 14 H 2.728287 1.113404 1.794517 0.000000 15 H 3.557102 1.113876 1.806096 1.806096 0.000000 16 H 3.820842 2.770735 3.125680 3.800527 2.591978 17 H 2.687922 2.763641 2.548488 3.778311 3.151253 18 H 3.179000 4.210610 4.396728 4.901199 4.797415 19 H 4.441511 4.709223 4.890296 5.631042 4.921079 20 H 5.151944 4.588712 5.283671 5.283671 4.521354 21 H 5.189032 5.448948 6.037082 6.037082 5.705886 22 H 3.652852 4.210610 4.901199 4.396728 4.797415 23 H 5.010588 4.709223 5.631042 4.890296 4.921079 16 17 18 19 20 16 H 0.000000 17 H 1.796435 0.000000 18 H 3.102441 2.496181 0.000000 19 H 2.505225 2.518141 1.796008 0.000000 20 H 2.626069 3.822284 3.100820 2.501335 0.000000 21 H 3.826820 4.341145 2.499422 2.526305 1.796416 22 H 4.053798 4.190961 2.613816 3.818053 3.100820 23 H 4.193844 5.017169 3.818053 4.343033 2.501335 21 22 23 21 H 0.000000 22 H 2.499422 0.000000 23 H 2.526305 1.796008 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 -1.320779 -1.261071 0.132522 2 6 0 -2.106245 0.009691 -0.218322 3 6 0 -1.322956 1.260695 0.201595 4 6 0 0.069111 1.276595 -0.443521 5 6 0 0.858101 0.008348 -0.075905 6 6 0 0.071282 -1.239232 -0.512431 7 1 0 0.634020 -2.156655 -0.220209 8 1 0 -0.029901 -1.252850 -1.623607 9 8 0 1.052637 -0.032208 1.410874 10 1 0 1.247733 -1.019142 1.711537 11 1 0 1.863313 0.580764 1.674634 12 6 0 2.253686 0.027082 -0.715876 13 1 0 2.828133 0.915682 -0.369368 14 1 0 2.829681 -0.878161 -0.418502 15 1 0 2.197119 0.057492 -1.827899 16 1 0 -0.032148 1.350844 -1.552290 17 1 0 0.630280 2.177616 -0.101490 18 1 0 -1.217690 1.275893 1.313721 19 1 0 -1.887819 2.178611 -0.086875 20 1 0 -2.295345 0.039646 -1.317902 21 1 0 -3.102173 -0.004996 0.286513 22 1 0 -1.215435 -1.336942 1.242153 23 1 0 -1.884072 -2.162792 -0.205789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9798546 1.6878264 1.4870469 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 430.9617331321 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 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= 6500352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1362 770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1144 987. Error on total polarization charges = 0.01138 SCF Done: E(RB3LYP) = -350.914286389 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0064 ********************************************************************** 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 -- -19.30299 -10.29071 -10.20122 -10.19685 -10.19526 Alpha occ. eigenvalues -- -10.18324 -10.17992 -10.17631 -1.17287 -0.86814 Alpha occ. eigenvalues -- -0.79243 -0.76857 -0.70883 -0.66469 -0.65373 Alpha occ. eigenvalues -- -0.62257 -0.58791 -0.52601 -0.51476 -0.48109 Alpha occ. eigenvalues -- -0.46227 -0.45250 -0.43851 -0.41792 -0.40628 Alpha occ. eigenvalues -- -0.40230 -0.39307 -0.37719 -0.36401 -0.33753 Alpha occ. eigenvalues -- -0.32435 -0.32235 Alpha virt. eigenvalues -- -0.05049 0.00515 0.00649 0.01556 0.02025 Alpha virt. eigenvalues -- 0.02689 0.03723 0.04148 0.04650 0.05947 Alpha virt. eigenvalues -- 0.06937 0.07392 0.07609 0.08158 0.08602 Alpha virt. eigenvalues -- 0.09441 0.10110 0.11059 0.11323 0.11479 Alpha virt. eigenvalues -- 0.12795 0.12995 0.13546 0.13803 0.15101 Alpha virt. eigenvalues -- 0.15501 0.16533 0.16688 0.16929 0.17289 Alpha virt. eigenvalues -- 0.17752 0.18293 0.18966 0.19603 0.20111 Alpha virt. eigenvalues -- 0.20525 0.21335 0.21986 0.22488 0.23877 Alpha virt. eigenvalues -- 0.24649 0.25004 0.25453 0.26302 0.27017 Alpha virt. eigenvalues -- 0.27122 0.27299 0.28962 0.29904 0.30749 Alpha virt. eigenvalues -- 0.31476 0.32084 0.32628 0.36043 0.37185 Alpha virt. eigenvalues -- 0.39813 0.40736 0.41591 0.42039 0.42902 Alpha virt. eigenvalues -- 0.43961 0.46251 0.47159 0.49041 0.50938 Alpha virt. eigenvalues -- 0.51916 0.52178 0.52637 0.54148 0.55105 Alpha virt. eigenvalues -- 0.55808 0.56302 0.57223 0.58275 0.59099 Alpha virt. eigenvalues -- 0.60377 0.61527 0.62209 0.62368 0.64345 Alpha virt. eigenvalues -- 0.65137 0.66333 0.66464 0.67694 0.69443 Alpha virt. eigenvalues -- 0.70690 0.71128 0.71439 0.71693 0.72240 Alpha virt. eigenvalues -- 0.73438 0.75505 0.81010 0.82765 0.84344 Alpha virt. eigenvalues -- 0.85196 0.85803 0.87374 0.90053 0.91477 Alpha virt. eigenvalues -- 0.92147 0.94427 0.95233 0.98466 0.99042 Alpha virt. eigenvalues -- 0.99875 1.01705 1.05567 1.07164 1.09870 Alpha virt. eigenvalues -- 1.11190 1.13161 1.15382 1.18602 1.20322 Alpha virt. eigenvalues -- 1.21341 1.22504 1.23169 1.24743 1.26127 Alpha virt. eigenvalues -- 1.28341 1.29325 1.30370 1.32505 1.33579 Alpha virt. eigenvalues -- 1.34677 1.35323 1.36407 1.37156 1.38069 Alpha virt. eigenvalues -- 1.40092 1.41023 1.42092 1.45543 1.47478 Alpha virt. eigenvalues -- 1.49297 1.49670 1.55663 1.56363 1.58941 Alpha virt. eigenvalues -- 1.64108 1.69932 1.72872 1.74670 1.75356 Alpha virt. eigenvalues -- 1.77494 1.77919 1.79615 1.80948 1.85293 Alpha virt. eigenvalues -- 1.86741 1.90166 1.92162 1.93235 1.97612 Alpha virt. eigenvalues -- 1.98245 2.02050 2.04181 2.06624 2.09466 Alpha virt. eigenvalues -- 2.14020 2.17255 2.17954 2.18785 2.19396 Alpha virt. eigenvalues -- 2.22494 2.23294 2.25245 2.27266 2.28575 Alpha virt. eigenvalues -- 2.29998 2.30717 2.31718 2.32176 2.33493 Alpha virt. eigenvalues -- 2.35163 2.36698 2.37901 2.39974 2.42747 Alpha virt. eigenvalues -- 2.48368 2.49622 2.52767 2.55532 2.58478 Alpha virt. eigenvalues -- 2.59598 2.62411 2.68095 2.69552 2.73999 Alpha virt. eigenvalues -- 2.75497 2.77170 2.79896 2.82527 2.82729 Alpha virt. eigenvalues -- 2.84130 2.85678 2.87267 2.87454 2.89055 Alpha virt. eigenvalues -- 2.92037 2.95454 2.96329 2.99043 2.99908 Alpha virt. eigenvalues -- 3.16414 3.20551 3.22765 3.28845 3.29249 Alpha virt. eigenvalues -- 3.30437 3.31763 3.34649 3.35103 3.38406 Alpha virt. eigenvalues -- 3.42150 3.46002 3.46917 3.47762 3.49627 Alpha virt. eigenvalues -- 3.51360 3.53451 3.55237 3.56387 3.57970 Alpha virt. eigenvalues -- 3.60141 3.61277 3.63458 3.64360 3.66858 Alpha virt. eigenvalues -- 3.67132 3.70206 3.71584 3.72147 3.73628 Alpha virt. eigenvalues -- 3.74723 3.77644 3.80871 3.84488 3.88767 Alpha virt. eigenvalues -- 3.92234 3.97396 4.03847 4.06967 4.08030 Alpha virt. eigenvalues -- 4.16726 4.18269 4.19407 4.21551 4.21614 Alpha virt. eigenvalues -- 4.23905 4.30672 4.35719 4.39512 4.45743 Alpha virt. eigenvalues -- 4.49149 4.51145 4.53249 5.16794 5.45951 Alpha virt. eigenvalues -- 5.49933 6.86570 6.98468 7.01235 7.16710 Alpha virt. eigenvalues -- 7.22653 23.73500 23.85414 23.90744 23.93627 Alpha virt. eigenvalues -- 23.97275 23.97834 24.09142 49.85698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.614302 0.029853 0.067509 0.227620 -0.136645 0.019276 2 C 0.029853 5.312761 0.022850 -0.084786 0.161705 -0.061429 3 C 0.067509 0.022850 5.652240 -0.006207 -0.130226 0.191133 4 C 0.227620 -0.084786 -0.006207 5.856671 0.013404 -0.318490 5 C -0.136645 0.161705 -0.130226 0.013404 5.743710 0.136055 6 C 0.019276 -0.061429 0.191133 -0.318490 0.136055 5.641632 7 H -0.013464 0.001560 -0.006231 0.007984 0.001719 0.386736 8 H -0.051910 -0.006160 0.012797 -0.009796 -0.046487 0.461071 9 O 0.036091 -0.044574 0.028233 0.020414 0.178548 -0.041284 10 H -0.017293 0.002304 -0.000629 0.004743 0.003368 -0.005233 11 H 0.003946 0.005306 -0.013830 -0.007026 0.042150 -0.002494 12 C -0.218772 0.057929 -0.185318 -0.100704 -0.262160 0.005938 13 H -0.002615 0.000102 0.003437 -0.056913 -0.025852 0.032906 14 H 0.003739 -0.000569 -0.002500 0.037681 -0.064109 -0.035654 15 H -0.001845 -0.000898 -0.002030 -0.016886 0.026510 -0.017763 16 H 0.010967 -0.004636 -0.060810 0.461408 -0.044110 -0.014302 17 H -0.007342 0.005160 0.011402 0.342203 0.006391 0.011928 18 H -0.028769 -0.031642 0.445342 -0.075619 0.010279 0.014610 19 H 0.017054 -0.047329 0.428348 -0.035071 0.000773 -0.004234 20 H -0.092913 0.488251 -0.088402 0.000768 0.015753 0.006794 21 H -0.033927 0.412776 -0.036193 0.010856 -0.005041 0.008193 22 H 0.432259 -0.033736 -0.029120 0.016225 -0.005867 -0.055994 23 H 0.434279 -0.047291 0.017936 -0.005910 0.006324 -0.045811 7 8 9 10 11 12 1 C -0.013464 -0.051910 0.036091 -0.017293 0.003946 -0.218772 2 C 0.001560 -0.006160 -0.044574 0.002304 0.005306 0.057929 3 C -0.006231 0.012797 0.028233 -0.000629 -0.013830 -0.185318 4 C 0.007984 -0.009796 0.020414 0.004743 -0.007026 -0.100704 5 C 0.001719 -0.046487 0.178548 0.003368 0.042150 -0.262160 6 C 0.386736 0.461071 -0.041284 -0.005233 -0.002494 0.005938 7 H 0.535090 -0.026387 -0.006298 0.002431 0.000296 -0.028487 8 H -0.026387 0.500110 0.005917 -0.000198 -0.000106 -0.007520 9 O -0.006298 0.005917 7.657127 0.302797 0.294969 -0.173865 10 H 0.002431 -0.000198 0.302797 0.298046 -0.017417 0.025979 11 H 0.000296 -0.000106 0.294969 -0.017417 0.300296 -0.012926 12 C -0.028487 -0.007520 -0.173865 0.025979 -0.012926 6.119030 13 H -0.000295 -0.000037 -0.010156 0.000623 0.003562 0.416572 14 H 0.004309 -0.000026 -0.000522 -0.000119 -0.000876 0.424885 15 H -0.000134 0.001129 0.005974 -0.000248 -0.000204 0.386999 16 H 0.000015 -0.002449 0.004790 -0.000220 -0.000144 0.001244 17 H -0.000308 0.000076 -0.001901 0.000531 0.000316 -0.025919 18 H -0.000087 -0.000389 -0.001041 -0.000744 0.000304 0.009007 19 H 0.000121 -0.000057 -0.000986 0.000064 0.000024 -0.001873 20 H -0.000054 0.000799 -0.000244 0.000006 0.000029 0.010744 21 H -0.000276 0.000058 0.000303 0.000009 -0.000012 0.000824 22 H -0.005801 0.005717 0.008699 0.000271 0.000491 0.010811 23 H -0.005418 -0.005338 -0.001975 0.000101 -0.000016 -0.000487 13 14 15 16 17 18 1 C -0.002615 0.003739 -0.001845 0.010967 -0.007342 -0.028769 2 C 0.000102 -0.000569 -0.000898 -0.004636 0.005160 -0.031642 3 C 0.003437 -0.002500 -0.002030 -0.060810 0.011402 0.445342 4 C -0.056913 0.037681 -0.016886 0.461408 0.342203 -0.075619 5 C -0.025852 -0.064109 0.026510 -0.044110 0.006391 0.010279 6 C 0.032906 -0.035654 -0.017763 -0.014302 0.011928 0.014610 7 H -0.000295 0.004309 -0.000134 0.000015 -0.000308 -0.000087 8 H -0.000037 -0.000026 0.001129 -0.002449 0.000076 -0.000389 9 O -0.010156 -0.000522 0.005974 0.004790 -0.001901 -0.001041 10 H 0.000623 -0.000119 -0.000248 -0.000220 0.000531 -0.000744 11 H 0.003562 -0.000876 -0.000204 -0.000144 0.000316 0.000304 12 C 0.416572 0.424885 0.386999 0.001244 -0.025919 0.009007 13 H 0.519396 -0.023882 -0.021968 0.000282 0.004563 0.000019 14 H -0.023882 0.516561 -0.023071 -0.000156 -0.000375 -0.000010 15 H -0.021968 -0.023071 0.483599 0.000986 -0.000147 0.000006 16 H 0.000282 -0.000156 0.000986 0.511242 -0.029193 0.005735 17 H 0.004563 -0.000375 -0.000147 -0.029193 0.553271 -0.006256 18 H 0.000019 -0.000010 0.000006 0.005735 -0.006256 0.560959 19 H -0.000004 0.000015 0.000005 -0.005038 -0.005553 -0.032557 20 H 0.000003 0.000002 -0.000002 0.000593 -0.000038 0.006468 21 H -0.000003 -0.000003 0.000003 0.000042 -0.000302 -0.006446 22 H 0.000006 0.000013 0.000009 -0.000387 0.000017 -0.000243 23 H 0.000014 -0.000007 -0.000006 -0.000069 0.000120 -0.000069 19 20 21 22 23 1 C 0.017054 -0.092913 -0.033927 0.432259 0.434279 2 C -0.047329 0.488251 0.412776 -0.033736 -0.047291 3 C 0.428348 -0.088402 -0.036193 -0.029120 0.017936 4 C -0.035071 0.000768 0.010856 0.016225 -0.005910 5 C 0.000773 0.015753 -0.005041 -0.005867 0.006324 6 C -0.004234 0.006794 0.008193 -0.055994 -0.045811 7 H 0.000121 -0.000054 -0.000276 -0.005801 -0.005418 8 H -0.000057 0.000799 0.000058 0.005717 -0.005338 9 O -0.000986 -0.000244 0.000303 0.008699 -0.001975 10 H 0.000064 0.000006 0.000009 0.000271 0.000101 11 H 0.000024 0.000029 -0.000012 0.000491 -0.000016 12 C -0.001873 0.010744 0.000824 0.010811 -0.000487 13 H -0.000004 0.000003 -0.000003 0.000006 0.000014 14 H 0.000015 0.000002 -0.000003 0.000013 -0.000007 15 H 0.000005 -0.000002 0.000003 0.000009 -0.000006 16 H -0.005038 0.000593 0.000042 -0.000387 -0.000069 17 H -0.005553 -0.000038 -0.000302 0.000017 0.000120 18 H -0.032557 0.006468 -0.006446 -0.000243 -0.000069 19 H 0.570848 -0.005694 -0.004646 -0.000086 -0.000295 20 H -0.005694 0.572114 -0.035641 0.006726 -0.005463 21 H -0.004646 -0.035641 0.582863 -0.006173 -0.004696 22 H -0.000086 0.006726 -0.006173 0.563092 -0.031069 23 H -0.000295 -0.005463 -0.004696 -0.031069 0.566315 Mulliken charges: 1 1 C -0.291400 2 C -0.137509 3 C -0.319730 4 C -0.282568 5 C 0.373808 6 C -0.313584 7 H 0.152977 8 H 0.169187 9 O -0.261016 10 H 0.400827 11 H 0.403362 12 C -0.451932 13 H 0.160239 14 H 0.164675 15 H 0.179980 16 H 0.164209 17 H 0.141358 18 H 0.131141 19 H 0.126173 20 H 0.119399 21 H 0.117432 22 H 0.124140 23 H 0.128831 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038429 2 C 0.099322 3 C -0.062416 4 C 0.023000 5 C 0.373808 6 C 0.008581 9 O 0.543173 12 C 0.052962 Electronic spatial extent (au): = 989.3539 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9501 Y= -0.8485 Z= 3.6210 Tot= 7.0168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4620 YY= -44.6207 ZZ= -39.2567 XY= -0.0227 XZ= 8.2122 YZ= -1.5410 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9844 YY= -4.1742 ZZ= 1.1898 XY= -0.0227 XZ= 8.2122 YZ= -1.5410 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5760 YYY= -2.9599 ZZZ= 19.7853 XYY= 8.1779 XXY= 1.3135 XXZ= 17.3704 XZZ= 20.4484 YZZ= -3.4227 YYZ= 7.3641 XYZ= -0.4411 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -681.3062 YYYY= -357.1581 ZZZZ= -180.3495 XXXY= 5.8629 XXXZ= 34.4970 YYYX= -2.5578 YYYZ= -4.3203 ZZZX= 37.3480 ZZZY= -7.1970 XXYY= -169.1220 XXZZ= -127.0318 YYZZ= -88.9203 XXYZ= 2.2963 YYXZ= 16.3524 ZZXY= -0.8260 N-N= 4.309617331321D+02 E-N=-1.664977389421D+03 KE= 3.486681022839D+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 -0.011379070 -0.007825165 -0.003578084 2 6 -0.008860199 -0.004929363 0.006517198 3 6 0.000182822 -0.008269905 0.011693505 4 6 0.013044451 -0.011165323 0.008358435 5 6 -0.015435729 0.057800184 0.011646361 6 6 -0.002894375 -0.010439119 -0.013215574 7 1 -0.000220390 0.003346190 0.011140833 8 1 0.012308750 -0.011068848 -0.003178038 9 8 0.032300361 -0.009915148 -0.043625995 10 1 0.020348454 0.008409562 0.046612066 11 1 -0.050073802 -0.010282717 -0.005411268 12 6 0.009427985 0.001218851 -0.009017850 13 1 -0.011065491 0.002271938 -0.002413880 14 1 -0.001327395 0.002080630 0.012284429 15 1 0.004743637 -0.015464278 -0.002677915 16 1 0.006953401 -0.010821732 -0.010503288 17 1 -0.011847728 0.002943644 -0.004254571 18 1 -0.006031175 0.011212724 0.005247475 19 1 0.001760185 -0.000343467 -0.014087338 20 1 0.005304446 -0.010038906 -0.003906891 21 1 0.006462471 0.011833745 -0.004629300 22 1 -0.007804055 0.010054500 0.004035302 23 1 0.014102445 -0.000607997 0.002964390 ------------------------------------------------------------------- Cartesian Forces: Max 0.057800184 RMS 0.015222268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051141385 RMS 0.007925742 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00297 0.00369 0.00491 0.00501 0.00604 Eigenvalues --- 0.01866 0.01988 0.03746 0.03942 0.03988 Eigenvalues --- 0.04116 0.04254 0.04757 0.04836 0.04911 Eigenvalues --- 0.05402 0.05503 0.05545 0.05600 0.05791 Eigenvalues --- 0.06129 0.07169 0.07952 0.07986 0.07986 Eigenvalues --- 0.08005 0.08006 0.08266 0.08381 0.11959 Eigenvalues --- 0.11996 0.13454 0.14908 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16415 0.20261 Eigenvalues --- 0.27054 0.27232 0.27760 0.28853 0.28862 Eigenvalues --- 0.28927 0.29024 0.31849 0.31849 0.31904 Eigenvalues --- 0.31960 0.31988 0.31988 0.32001 0.32001 Eigenvalues --- 0.32053 0.32053 0.32193 0.32242 0.32242 Eigenvalues --- 0.32377 0.39877 0.39877 RFO step: Lambda=-2.72125856D-02 EMin= 2.97163383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02855501 RMS(Int)= 0.00088607 Iteration 2 RMS(Cart)= 0.00116999 RMS(Int)= 0.00040306 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00040306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89990 -0.00036 0.00000 -0.00355 -0.00364 2.89626 R2 2.89953 0.00260 0.00000 0.00836 0.00836 2.90789 R3 2.11120 -0.01307 0.00000 -0.03780 -0.03780 2.07340 R4 2.10843 -0.01428 0.00000 -0.04114 -0.04114 2.06729 R5 2.89990 -0.00017 0.00000 -0.00285 -0.00293 2.89698 R6 2.10917 -0.01201 0.00000 -0.03464 -0.03464 2.07453 R7 2.11020 -0.01423 0.00000 -0.04108 -0.04108 2.06911 R8 2.89953 0.00136 0.00000 0.00412 0.00413 2.90366 R9 2.11120 -0.01365 0.00000 -0.03947 -0.03947 2.07173 R10 2.10843 -0.01411 0.00000 -0.04065 -0.04065 2.06778 R11 2.90680 -0.00539 0.00000 -0.01474 -0.01465 2.89215 R12 2.10866 -0.01551 0.00000 -0.04468 -0.04468 2.06398 R13 2.10748 -0.01267 0.00000 -0.03644 -0.03644 2.07103 R14 2.90680 -0.00528 0.00000 -0.01450 -0.01442 2.89238 R15 2.83459 0.01172 0.00000 0.03339 0.03339 2.86798 R16 2.90156 -0.00607 0.00000 -0.01919 -0.01919 2.88237 R17 2.10748 -0.01126 0.00000 -0.03237 -0.03237 2.07510 R18 2.10866 -0.01581 0.00000 -0.04556 -0.04556 2.06310 R19 1.98421 -0.05114 0.00000 -0.12006 -0.12006 1.86416 R20 1.98421 -0.05113 0.00000 -0.12002 -0.12002 1.86419 R21 2.10403 -0.01133 0.00000 -0.03242 -0.03242 2.07161 R22 2.10403 -0.01237 0.00000 -0.03539 -0.03539 2.06863 R23 2.10492 -0.01613 0.00000 -0.04620 -0.04620 2.05872 A1 1.93531 -0.00155 0.00000 0.00406 0.00352 1.93883 A2 1.90877 -0.00030 0.00000 -0.00517 -0.00503 1.90375 A3 1.91933 0.00210 0.00000 0.01273 0.01291 1.93224 A4 1.91018 0.00150 0.00000 0.00894 0.00905 1.91923 A5 1.91994 -0.00048 0.00000 -0.00841 -0.00824 1.91170 A6 1.86909 -0.00125 0.00000 -0.01271 -0.01276 1.85632 A7 1.92970 0.00089 0.00000 0.00514 0.00464 1.93435 A8 1.91154 -0.00060 0.00000 -0.00418 -0.00409 1.90744 A9 1.92011 0.00007 0.00000 0.00232 0.00249 1.92260 A10 1.91154 -0.00065 0.00000 -0.00330 -0.00319 1.90834 A11 1.92011 0.00045 0.00000 0.00443 0.00460 1.92471 A12 1.86987 -0.00022 0.00000 -0.00481 -0.00487 1.86500 A13 1.93531 -0.00141 0.00000 0.00413 0.00363 1.93894 A14 1.90877 0.00024 0.00000 -0.00068 -0.00053 1.90824 A15 1.91933 0.00177 0.00000 0.01054 0.01070 1.93003 A16 1.91018 0.00077 0.00000 0.00229 0.00237 1.91255 A17 1.91994 -0.00046 0.00000 -0.00818 -0.00800 1.91193 A18 1.86909 -0.00089 0.00000 -0.00853 -0.00862 1.86047 A19 1.93514 0.00436 0.00000 0.03432 0.03366 1.96880 A20 1.91361 0.00110 0.00000 0.00483 0.00546 1.91906 A21 1.91341 0.00054 0.00000 0.01842 0.01789 1.93130 A22 1.91652 -0.00649 0.00000 -0.06025 -0.06011 1.85641 A23 1.91212 -0.00008 0.00000 0.00684 0.00586 1.91798 A24 1.87197 0.00043 0.00000 -0.00548 -0.00588 1.86609 A25 1.91614 0.00127 0.00000 0.02330 0.02059 1.93673 A26 1.90254 -0.00418 0.00000 -0.04928 -0.04913 1.85341 A27 1.93536 0.00277 0.00000 0.03338 0.03227 1.96763 A28 1.90254 -0.00374 0.00000 -0.04586 -0.04573 1.85681 A29 1.93536 0.00257 0.00000 0.03310 0.03200 1.96736 A30 1.87086 0.00103 0.00000 0.00159 0.00257 1.87343 A31 1.93514 0.00412 0.00000 0.03484 0.03412 1.96925 A32 1.91341 0.00081 0.00000 0.02055 0.01994 1.93335 A33 1.91361 0.00109 0.00000 0.00385 0.00451 1.91812 A34 1.91212 -0.00003 0.00000 0.00784 0.00675 1.91887 A35 1.91652 -0.00633 0.00000 -0.06057 -0.06041 1.85611 A36 1.87197 0.00020 0.00000 -0.00793 -0.00831 1.86367 A37 1.91063 0.00635 0.00000 0.03283 0.03258 1.94322 A38 1.91063 0.00618 0.00000 0.03190 0.03166 1.94229 A39 1.91063 -0.00661 0.00000 -0.03756 -0.03801 1.87262 A40 1.92727 0.00212 0.00000 0.01367 0.01345 1.94071 A41 1.92727 0.00227 0.00000 0.01582 0.01564 1.94291 A42 1.95011 -0.00533 0.00000 -0.03465 -0.03462 1.91549 A43 1.87429 0.00006 0.00000 0.01254 0.01214 1.88643 A44 1.89137 0.00033 0.00000 -0.00534 -0.00536 1.88601 A45 1.89137 0.00071 0.00000 -0.00082 -0.00075 1.89062 D1 -0.98326 0.00075 0.00000 0.00846 0.00862 -0.97464 D2 1.12472 0.00011 0.00000 0.00492 0.00494 1.12966 D3 -3.10759 -0.00046 0.00000 -0.00205 -0.00195 -3.10954 D4 1.12480 0.00144 0.00000 0.01880 0.01885 1.14365 D5 -3.05040 0.00080 0.00000 0.01526 0.01517 -3.03524 D6 -0.99952 0.00023 0.00000 0.00829 0.00827 -0.99125 D7 -3.11055 0.00097 0.00000 0.00775 0.00786 -3.10270 D8 -1.00257 0.00033 0.00000 0.00421 0.00418 -0.99839 D9 1.04831 -0.00024 0.00000 -0.00275 -0.00271 1.04559 D10 0.99960 -0.00337 0.00000 -0.04670 -0.04691 0.95269 D11 3.11302 -0.00020 0.00000 -0.00079 -0.00058 3.11244 D12 -1.11945 0.00116 0.00000 0.00393 0.00392 -1.11553 D13 -1.10763 -0.00299 0.00000 -0.04870 -0.04887 -1.15650 D14 1.00579 0.00018 0.00000 -0.00280 -0.00254 1.00325 D15 3.05650 0.00154 0.00000 0.00193 0.00196 3.05846 D16 3.12654 -0.00208 0.00000 -0.03362 -0.03388 3.09266 D17 -1.04323 0.00108 0.00000 0.01228 0.01246 -1.03077 D18 1.00748 0.00244 0.00000 0.01701 0.01696 1.02444 D19 0.98326 -0.00058 0.00000 -0.00593 -0.00611 0.97715 D20 -1.12480 -0.00080 0.00000 -0.01097 -0.01103 -1.13584 D21 3.11055 -0.00090 0.00000 -0.00637 -0.00650 3.10406 D22 -1.12472 0.00002 0.00000 -0.00187 -0.00190 -1.12662 D23 3.05040 -0.00020 0.00000 -0.00691 -0.00682 3.04358 D24 1.00257 -0.00030 0.00000 -0.00231 -0.00228 1.00029 D25 3.10759 0.00041 0.00000 0.00333 0.00323 3.11082 D26 0.99952 0.00019 0.00000 -0.00171 -0.00169 0.99783 D27 -1.04831 0.00009 0.00000 0.00289 0.00285 -1.04546 D28 -0.99960 0.00315 0.00000 0.04261 0.04279 -0.95681 D29 1.11945 -0.00141 0.00000 -0.00732 -0.00731 1.11214 D30 -3.11302 0.00008 0.00000 -0.00030 -0.00049 -3.11350 D31 1.10763 0.00305 0.00000 0.04589 0.04602 1.15365 D32 -3.05650 -0.00150 0.00000 -0.00404 -0.00409 -3.06059 D33 -1.00579 -0.00002 0.00000 0.00298 0.00274 -1.00305 D34 -3.12654 0.00216 0.00000 0.03209 0.03231 -3.09422 D35 -1.00748 -0.00239 0.00000 -0.01784 -0.01779 -1.02527 D36 1.04323 -0.00091 0.00000 -0.01082 -0.01097 1.03227 D37 1.00168 -0.00603 0.00000 -0.08611 -0.08669 0.91498 D38 -1.08124 0.00030 0.00000 -0.01424 -0.01453 -1.09577 D39 -3.13688 -0.00004 0.00000 -0.00569 -0.00564 3.14066 D40 -1.11566 -0.00594 0.00000 -0.07450 -0.07452 -1.19018 D41 3.08461 0.00038 0.00000 -0.00262 -0.00235 3.08225 D42 1.02896 0.00005 0.00000 0.00593 0.00654 1.03550 D43 3.11585 -0.00261 0.00000 -0.03642 -0.03682 3.07903 D44 1.03294 0.00372 0.00000 0.03545 0.03534 1.06828 D45 -1.02271 0.00338 0.00000 0.04400 0.04424 -0.97847 D46 -1.00168 0.00626 0.00000 0.08830 0.08889 -0.91278 D47 -3.11585 0.00261 0.00000 0.03496 0.03535 -3.08050 D48 1.11566 0.00610 0.00000 0.07560 0.07561 1.19128 D49 1.08124 -0.00033 0.00000 0.01433 0.01461 1.09585 D50 -1.03294 -0.00399 0.00000 -0.03901 -0.03894 -1.07187 D51 -3.08461 -0.00049 0.00000 0.00163 0.00133 -3.08327 D52 3.13688 0.00015 0.00000 0.00771 0.00769 -3.13861 D53 1.02271 -0.00350 0.00000 -0.04563 -0.04586 0.97685 D54 -1.02896 -0.00001 0.00000 -0.00499 -0.00559 -1.03455 D55 2.76871 -0.00083 0.00000 0.00685 0.00739 2.77610 D56 -1.42008 -0.00125 0.00000 0.00050 0.00127 -1.41881 D57 0.67736 0.00234 0.00000 0.03515 0.03436 0.71172 D58 2.77176 0.00191 0.00000 0.02879 0.02824 2.80000 D59 -1.41856 0.00075 0.00000 0.02022 0.02012 -1.39844 D60 0.67584 0.00033 0.00000 0.01386 0.01400 0.68984 D61 1.03972 -0.00421 0.00000 -0.05583 -0.05607 0.98366 D62 3.10999 -0.00138 0.00000 -0.02181 -0.02182 3.08817 D63 -1.06674 -0.00250 0.00000 -0.03521 -0.03537 -1.10210 D64 -3.10999 0.00110 0.00000 0.01986 0.01989 -3.09010 D65 -1.03972 0.00393 0.00000 0.05388 0.05414 -0.98559 D66 1.06674 0.00281 0.00000 0.04048 0.04058 1.10732 D67 -1.03513 -0.00135 0.00000 -0.01599 -0.01609 -1.05122 D68 1.03513 0.00148 0.00000 0.01803 0.01816 1.05329 D69 3.14159 0.00036 0.00000 0.00462 0.00461 -3.13699 Item Value Threshold Converged? Maximum Force 0.051141 0.000450 NO RMS Force 0.007926 0.000300 NO Maximum Displacement 0.125661 0.001800 NO RMS Displacement 0.028845 0.001200 NO Predicted change in Energy=-1.552846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008275 -0.008075 0.003139 2 6 0 -0.000835 -0.002437 1.535748 3 6 0 1.434577 -0.010119 2.073952 4 6 0 2.241879 1.170707 1.512798 5 6 0 2.233726 1.221242 -0.016807 6 6 0 0.803142 1.172484 -0.558777 7 1 0 0.819140 1.146647 -1.656455 8 1 0 0.333785 2.115705 -0.272509 9 8 0 2.912988 -0.052257 -0.485972 10 1 0 2.667062 -0.268377 -1.416528 11 1 0 3.895252 0.033337 -0.454579 12 6 0 3.034441 2.394670 -0.572155 13 1 0 4.068637 2.375990 -0.209038 14 1 0 3.058162 2.377936 -1.666444 15 1 0 2.581562 3.332931 -0.253685 16 1 0 1.809282 2.113712 1.854159 17 1 0 3.274273 1.142170 1.879455 18 1 0 1.921128 -0.952617 1.796707 19 1 0 1.435671 0.032374 3.167348 20 1 0 -0.519992 0.894609 1.897605 21 1 0 -0.554396 -0.865927 1.918921 22 1 0 0.413186 -0.956045 -0.354026 23 1 0 -1.032356 0.037206 -0.378912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532637 0.000000 3 C 2.523904 1.533013 0.000000 4 C 2.954960 2.531118 1.536548 0.000000 5 C 2.556988 2.983468 2.554635 1.530461 0.000000 6 C 1.538788 2.532559 2.954407 2.522179 1.530581 7 H 2.184549 3.490403 3.953834 3.474036 2.166810 8 H 2.168739 2.805047 3.352126 2.778698 2.115472 9 O 2.962257 3.546858 2.956465 2.437439 1.517667 10 H 3.039843 3.988024 3.710683 3.291305 2.089489 11 H 3.930490 4.375178 3.528495 2.810307 2.088883 12 C 3.919473 4.404801 3.917200 2.544261 1.525283 13 H 4.727578 5.026111 4.224196 2.784685 2.176532 14 H 4.228900 5.027690 4.725399 3.497327 2.176910 15 H 4.235037 4.582087 4.231955 2.812660 2.153214 16 H 3.351383 2.802855 2.167803 1.092212 2.115932 17 H 3.952056 3.486344 2.179468 1.095943 2.164440 18 H 2.798507 2.159834 1.096312 2.166100 2.848195 19 H 3.478338 2.174139 1.094222 2.164096 3.491295 20 H 2.160021 1.097795 2.161011 2.802184 3.369662 21 H 2.168957 1.094927 2.170819 3.483097 3.984588 22 H 1.097198 2.156856 2.798766 3.369305 2.858087 23 H 1.093963 2.175208 3.479157 3.947658 3.492900 6 7 8 9 10 6 C 0.000000 7 H 1.098098 0.000000 8 H 1.091747 1.757825 0.000000 9 O 2.440644 2.681717 3.376080 0.000000 10 H 2.507193 2.339803 3.526586 0.986469 0.000000 11 H 3.296917 3.485174 4.129583 0.986486 1.588971 12 C 2.544132 2.764204 2.731510 2.451455 2.817756 13 H 3.497741 3.763712 3.744448 2.703442 3.227246 14 H 2.786602 2.555267 3.071489 2.705629 2.686706 15 H 2.814851 3.139065 2.556265 3.409296 3.785357 16 H 2.778576 3.773593 2.588399 3.374286 4.136125 17 H 3.471654 4.304690 3.771629 2.674403 3.636187 18 H 3.363666 4.188748 4.026898 2.646706 3.368898 19 H 3.947652 4.989067 4.169777 3.941620 4.755911 20 H 2.803874 3.806328 2.632376 4.285247 4.742713 21 H 3.483823 4.326704 3.805438 4.297479 4.675476 22 H 2.173620 2.506478 3.073857 2.661438 2.584909 23 H 2.165701 2.508188 2.489543 3.947810 3.854312 11 12 13 14 15 11 H 0.000000 12 C 2.516091 0.000000 13 H 2.361858 1.096250 0.000000 14 H 2.768842 1.094674 1.773442 0.000000 15 H 3.557170 1.089429 1.768932 1.770607 0.000000 16 H 3.742927 2.732572 3.070872 3.744884 2.554587 17 H 2.657601 2.763452 2.552475 3.761279 3.135214 18 H 3.152389 4.249152 4.440093 4.937493 4.796477 19 H 4.378115 4.703231 4.881088 5.612457 4.889806 20 H 5.076311 4.580817 5.261933 5.263638 4.493673 21 H 5.122651 5.451303 6.034125 6.035566 5.673170 22 H 3.621294 4.259794 4.948312 4.453511 4.806998 23 H 4.928190 4.704658 5.614169 4.885600 4.892636 16 17 18 19 20 16 H 0.000000 17 H 1.758048 0.000000 18 H 3.068906 2.495192 0.000000 19 H 2.489181 2.504151 1.756283 0.000000 20 H 2.629375 3.802375 3.062921 2.486024 0.000000 21 H 3.803869 4.323508 2.480055 2.515131 1.761001 22 H 4.030952 4.192465 2.626700 3.797699 3.060324 23 H 4.168140 4.986805 3.799491 4.320549 2.485999 21 22 23 21 H 0.000000 22 H 2.471968 0.000000 23 H 2.514783 1.754069 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 -1.335254 -1.260750 0.129988 2 6 0 -2.106758 0.010290 -0.241784 3 6 0 -1.332471 1.262544 0.185379 4 6 0 0.078565 1.274480 -0.422745 5 6 0 0.873434 0.006548 -0.102055 6 6 0 0.079064 -1.247134 -0.476138 7 1 0 0.637387 -2.145872 -0.182259 8 1 0 0.016383 -1.257354 -1.566036 9 8 0 1.033475 -0.022343 1.406874 10 1 0 1.228837 -0.933781 1.729729 11 1 0 1.775783 0.557781 1.699428 12 6 0 2.273344 0.019442 -0.707508 13 1 0 2.837799 0.901059 -0.382076 14 1 0 2.839719 -0.871985 -0.419603 15 1 0 2.204111 0.045018 -1.794434 16 1 0 0.014693 1.330473 -1.511649 17 1 0 0.635439 2.157830 -0.090070 18 1 0 -1.261457 1.289909 1.279046 19 1 0 -1.868560 2.167664 -0.115766 20 1 0 -2.265256 0.033687 -1.327826 21 1 0 -3.097822 -0.000205 0.223564 22 1 0 -1.273748 -1.336161 1.222862 23 1 0 -1.870633 -2.151841 -0.210718 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0075798 1.6876828 1.4824600 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 432.6994790960 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= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999982 0.003459 0.004851 0.000347 Ang= 0.68 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= 6526875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1471 1400. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1464 557. Error on total polarization charges = 0.01091 SCF Done: E(RB3LYP) = -350.931085565 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0049 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 -0.000321003 -0.000010796 0.001029385 2 6 -0.000879967 -0.000283720 0.000765722 3 6 -0.001196696 0.000004779 0.000152667 4 6 0.004546415 -0.008796070 0.000317066 5 6 -0.012240010 0.029692187 0.009057674 6 6 0.001200205 -0.009604417 -0.004081069 7 1 0.000013288 0.001201604 0.002024375 8 1 0.000840909 0.000571803 -0.000238891 9 8 0.011693604 -0.010900834 -0.013547276 10 1 0.003018632 0.000552839 0.007296055 11 1 -0.007500791 -0.002785342 0.000819747 12 6 0.003966140 -0.005176487 -0.003174938 13 1 -0.002227806 0.000403129 0.000527607 14 1 -0.001247193 0.000349058 0.001614837 15 1 -0.000557914 -0.000812281 0.000601058 16 1 0.000542492 0.000636471 -0.000765670 17 1 -0.001474960 0.001053313 -0.000796138 18 1 -0.000190928 0.001134789 0.001026453 19 1 0.000466167 0.000857851 -0.001537673 20 1 0.000225134 -0.001121608 -0.000173273 21 1 0.000897506 0.001067450 -0.000618368 22 1 -0.001189926 0.001062640 -0.000264708 23 1 0.001616702 0.000903641 -0.000034642 ------------------------------------------------------------------- Cartesian Forces: Max 0.029692187 RMS 0.005361348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015904520 RMS 0.001904463 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-02 DEPred=-1.55D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1116D+00 Trust test= 1.08D+00 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00369 0.00467 0.00481 0.00582 Eigenvalues --- 0.01820 0.01941 0.03568 0.03652 0.03787 Eigenvalues --- 0.03825 0.04162 0.04765 0.04812 0.04960 Eigenvalues --- 0.05427 0.05458 0.05605 0.05608 0.05777 Eigenvalues --- 0.06308 0.07588 0.08005 0.08050 0.08064 Eigenvalues --- 0.08248 0.08257 0.08437 0.08525 0.12012 Eigenvalues --- 0.12144 0.13726 0.15059 0.15776 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16635 0.20217 Eigenvalues --- 0.26560 0.27412 0.27654 0.27757 0.28850 Eigenvalues --- 0.28870 0.29038 0.29426 0.31850 0.31869 Eigenvalues --- 0.31918 0.31965 0.31988 0.32000 0.32001 Eigenvalues --- 0.32044 0.32053 0.32155 0.32227 0.32242 Eigenvalues --- 0.34197 0.39876 0.40257 RFO step: Lambda=-1.93049594D-03 EMin= 2.97161585D-03 Quartic linear search produced a step of 0.21002. Iteration 1 RMS(Cart)= 0.02490682 RMS(Int)= 0.00100201 Iteration 2 RMS(Cart)= 0.00101047 RMS(Int)= 0.00023939 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00023938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89626 0.00017 -0.00076 0.00064 -0.00007 2.89620 R2 2.90789 -0.00125 0.00176 -0.00702 -0.00526 2.90263 R3 2.07340 -0.00129 -0.00794 0.00268 -0.00526 2.06815 R4 2.06729 -0.00146 -0.00864 0.00272 -0.00592 2.06137 R5 2.89698 0.00002 -0.00062 -0.00008 -0.00065 2.89633 R6 2.07453 -0.00109 -0.00727 0.00281 -0.00447 2.07007 R7 2.06911 -0.00151 -0.00863 0.00253 -0.00609 2.06302 R8 2.90366 -0.00107 0.00087 -0.00510 -0.00424 2.89941 R9 2.07173 -0.00130 -0.00829 0.00297 -0.00532 2.06641 R10 2.06778 -0.00151 -0.00854 0.00244 -0.00609 2.06169 R11 2.89215 -0.00162 -0.00308 -0.00298 -0.00612 2.88603 R12 2.06398 0.00009 -0.00938 0.00924 -0.00015 2.06383 R13 2.07103 -0.00168 -0.00765 0.00098 -0.00667 2.06436 R14 2.89238 -0.00152 -0.00303 -0.00268 -0.00576 2.88662 R15 2.86798 0.01590 0.00701 0.05234 0.05935 2.92733 R16 2.88237 -0.00390 -0.00403 -0.01228 -0.01631 2.86606 R17 2.07510 -0.00206 -0.00680 -0.00126 -0.00805 2.06705 R18 2.06310 0.00008 -0.00957 0.00939 -0.00018 2.06292 R19 1.86416 -0.00775 -0.02521 -0.00021 -0.02543 1.83873 R20 1.86419 -0.00769 -0.02521 -0.00004 -0.02525 1.83894 R21 2.07161 -0.00194 -0.00681 -0.00076 -0.00756 2.06405 R22 2.06863 -0.00165 -0.00743 0.00089 -0.00654 2.06209 R23 2.05872 -0.00028 -0.00970 0.00817 -0.00153 2.05719 A1 1.93883 -0.00006 0.00074 0.00346 0.00385 1.94268 A2 1.90375 0.00017 -0.00106 0.00764 0.00665 1.91039 A3 1.93224 0.00067 0.00271 -0.00033 0.00248 1.93472 A4 1.91923 0.00008 0.00190 -0.00026 0.00166 1.92090 A5 1.91170 -0.00076 -0.00173 -0.01255 -0.01415 1.89755 A6 1.85632 -0.00010 -0.00268 0.00206 -0.00069 1.85564 A7 1.93435 -0.00042 0.00098 0.00018 0.00096 1.93531 A8 1.90744 0.00013 -0.00086 0.00295 0.00211 1.90956 A9 1.92260 0.00015 0.00052 -0.00279 -0.00219 1.92041 A10 1.90834 0.00007 -0.00067 0.00221 0.00157 1.90991 A11 1.92471 0.00020 0.00097 -0.00299 -0.00195 1.92276 A12 1.86500 -0.00012 -0.00102 0.00056 -0.00049 1.86450 A13 1.93894 -0.00003 0.00076 0.00468 0.00509 1.94403 A14 1.90824 0.00014 -0.00011 0.00490 0.00486 1.91310 A15 1.93003 0.00059 0.00225 -0.00032 0.00205 1.93208 A16 1.91255 0.00004 0.00050 0.00021 0.00074 1.91329 A17 1.91193 -0.00069 -0.00168 -0.01109 -0.01264 1.89929 A18 1.86047 -0.00005 -0.00181 0.00152 -0.00037 1.86010 A19 1.96880 0.00090 0.00707 0.00679 0.01325 1.98204 A20 1.91906 -0.00001 0.00115 -0.00314 -0.00170 1.91737 A21 1.93130 0.00066 0.00376 0.00570 0.00943 1.94073 A22 1.85641 -0.00130 -0.01262 -0.00301 -0.01548 1.84093 A23 1.91798 -0.00023 0.00123 -0.00218 -0.00119 1.91679 A24 1.86609 -0.00016 -0.00123 -0.00520 -0.00662 1.85947 A25 1.93673 0.00070 0.00432 0.01669 0.01972 1.95645 A26 1.85341 -0.00129 -0.01032 -0.01192 -0.02199 1.83142 A27 1.96763 0.00075 0.00678 0.00615 0.01226 1.97989 A28 1.85681 -0.00116 -0.00960 -0.01018 -0.01951 1.83731 A29 1.96736 0.00080 0.00672 0.00721 0.01330 1.98066 A30 1.87343 -0.00010 0.00054 -0.01155 -0.01072 1.86271 A31 1.96925 0.00097 0.00716 0.00726 0.01381 1.98307 A32 1.93335 0.00056 0.00419 0.00577 0.00986 1.94320 A33 1.91812 -0.00005 0.00095 -0.00498 -0.00374 1.91437 A34 1.91887 -0.00008 0.00142 0.00043 0.00153 1.92040 A35 1.85611 -0.00134 -0.01269 -0.00388 -0.01640 1.83971 A36 1.86367 -0.00020 -0.00174 -0.00579 -0.00768 1.85598 A37 1.94322 0.00222 0.00684 0.01892 0.02512 1.96834 A38 1.94229 0.00237 0.00665 0.02026 0.02626 1.96855 A39 1.87262 -0.00124 -0.00798 0.01844 0.00934 1.88195 A40 1.94071 -0.00003 0.00282 -0.00142 0.00131 1.94202 A41 1.94291 -0.00000 0.00329 -0.00129 0.00191 1.94482 A42 1.91549 -0.00182 -0.00727 -0.00981 -0.01712 1.89837 A43 1.88643 0.00102 0.00255 0.01298 0.01540 1.90182 A44 1.88601 0.00038 -0.00113 -0.00042 -0.00160 1.88440 A45 1.89062 0.00051 -0.00016 0.00031 0.00013 1.89074 D1 -0.97464 -0.00002 0.00181 -0.00079 0.00110 -0.97354 D2 1.12966 -0.00010 0.00104 0.00399 0.00504 1.13470 D3 -3.10954 -0.00009 -0.00041 0.00479 0.00441 -3.10513 D4 1.14365 0.00016 0.00396 0.00616 0.01015 1.15379 D5 -3.03524 0.00007 0.00319 0.01093 0.01408 -3.02116 D6 -0.99125 0.00009 0.00174 0.01173 0.01345 -0.97779 D7 -3.10270 0.00053 0.00165 0.01303 0.01476 -3.08794 D8 -0.99839 0.00044 0.00088 0.01781 0.01869 -0.97970 D9 1.04559 0.00045 -0.00057 0.01861 0.01807 1.06366 D10 0.95269 -0.00098 -0.00985 -0.01948 -0.02946 0.92323 D11 3.11244 0.00006 -0.00012 -0.00918 -0.00923 3.10321 D12 -1.11553 0.00012 0.00082 -0.01588 -0.01504 -1.13057 D13 -1.15650 -0.00121 -0.01026 -0.03115 -0.04150 -1.19800 D14 1.00325 -0.00018 -0.00053 -0.02085 -0.02127 0.98198 D15 3.05846 -0.00011 0.00041 -0.02755 -0.02708 3.03139 D16 3.09266 -0.00069 -0.00712 -0.02618 -0.03343 3.05922 D17 -1.03077 0.00034 0.00262 -0.01588 -0.01321 -1.04398 D18 1.02444 0.00041 0.00356 -0.02258 -0.01901 1.00542 D19 0.97715 0.00005 -0.00128 -0.00022 -0.00159 0.97556 D20 -1.13584 -0.00007 -0.00232 -0.00673 -0.00908 -1.14491 D21 3.10406 -0.00044 -0.00136 -0.01134 -0.01278 3.09128 D22 -1.12662 0.00010 -0.00040 -0.00543 -0.00585 -1.13246 D23 3.04358 -0.00002 -0.00143 -0.01194 -0.01333 3.03025 D24 1.00029 -0.00039 -0.00048 -0.01655 -0.01704 0.98325 D25 3.11082 0.00009 0.00068 -0.00568 -0.00504 3.10578 D26 0.99783 -0.00003 -0.00036 -0.01219 -0.01253 0.98530 D27 -1.04546 -0.00040 0.00060 -0.01680 -0.01623 -1.06169 D28 -0.95681 0.00091 0.00899 0.02213 0.03124 -0.92557 D29 1.11214 -0.00016 -0.00154 0.02057 0.01903 1.13117 D30 -3.11350 0.00005 -0.00010 0.01571 0.01557 -3.09794 D31 1.15365 0.00108 0.00966 0.03143 0.04116 1.19480 D32 -3.06059 0.00002 -0.00086 0.02987 0.02894 -3.03165 D33 -1.00305 0.00022 0.00057 0.02501 0.02548 -0.97757 D34 -3.09422 0.00065 0.00679 0.02700 0.03392 -3.06030 D35 -1.02527 -0.00041 -0.00374 0.02544 0.02170 -1.00357 D36 1.03227 -0.00021 -0.00230 0.02057 0.01824 1.05051 D37 0.91498 -0.00223 -0.01821 -0.03907 -0.05761 0.85737 D38 -1.09577 -0.00048 -0.00305 -0.02873 -0.03185 -1.12762 D39 3.14066 0.00003 -0.00118 -0.01066 -0.01179 3.12888 D40 -1.19018 -0.00189 -0.01565 -0.03720 -0.05295 -1.24313 D41 3.08225 -0.00015 -0.00049 -0.02686 -0.02719 3.05507 D42 1.03550 0.00037 0.00137 -0.00879 -0.00712 1.02838 D43 3.07903 -0.00089 -0.00773 -0.02840 -0.03643 3.04260 D44 1.06828 0.00085 0.00742 -0.01805 -0.01066 1.05762 D45 -0.97847 0.00137 0.00929 0.00002 0.00940 -0.96907 D46 -0.91278 0.00221 0.01867 0.03709 0.05613 -0.85665 D47 -3.08050 0.00084 0.00742 0.02398 0.03169 -3.04881 D48 1.19128 0.00184 0.01588 0.03265 0.04865 1.23993 D49 1.09585 0.00038 0.00307 0.02569 0.02885 1.12471 D50 -1.07187 -0.00099 -0.00818 0.01257 0.00442 -1.06745 D51 -3.08327 0.00001 0.00028 0.02125 0.02138 -3.06190 D52 -3.13861 -0.00002 0.00162 0.00927 0.01085 -3.12777 D53 0.97685 -0.00139 -0.00963 -0.00385 -0.01359 0.96326 D54 -1.03455 -0.00039 -0.00117 0.00483 0.00337 -1.03119 D55 2.77610 -0.00036 0.00155 0.06376 0.06513 2.84122 D56 -1.41881 0.00114 0.00027 0.11340 0.11404 -1.30477 D57 0.71172 0.00003 0.00722 0.05537 0.06219 0.77391 D58 2.80000 0.00154 0.00593 0.10500 0.11110 2.91110 D59 -1.39844 -0.00023 0.00422 0.05851 0.06247 -1.33597 D60 0.68984 0.00127 0.00294 0.10814 0.11138 0.80122 D61 0.98366 -0.00179 -0.01177 -0.01912 -0.03091 0.95275 D62 3.08817 -0.00051 -0.00458 -0.00446 -0.00901 3.07916 D63 -1.10210 -0.00107 -0.00743 -0.01134 -0.01877 -1.12088 D64 -3.09010 0.00046 0.00418 0.01482 0.01897 -3.07113 D65 -0.98559 0.00173 0.01137 0.02948 0.04086 -0.94473 D66 1.10732 0.00118 0.00852 0.02260 0.03110 1.13842 D67 -1.05122 -0.00057 -0.00338 -0.00079 -0.00419 -1.05541 D68 1.05329 0.00071 0.00381 0.01386 0.01771 1.07100 D69 -3.13699 0.00015 0.00097 0.00698 0.00795 -3.12904 Item Value Threshold Converged? Maximum Force 0.015905 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.137215 0.001800 NO RMS Displacement 0.024888 0.001200 NO Predicted change in Energy=-1.918524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015717 -0.007841 0.005921 2 6 0 -0.002333 0.003945 1.538419 3 6 0 1.434220 -0.011811 2.072413 4 6 0 2.253991 1.155515 1.507249 5 6 0 2.222757 1.241818 -0.017214 6 6 0 0.800482 1.159778 -0.568362 7 1 0 0.823442 1.129629 -1.661541 8 1 0 0.329251 2.106372 -0.297059 9 8 0 2.924346 -0.050396 -0.504643 10 1 0 2.739673 -0.249828 -1.438922 11 1 0 3.890429 -0.020332 -0.391734 12 6 0 3.019607 2.406947 -0.571960 13 1 0 4.049932 2.390484 -0.209795 14 1 0 3.027093 2.401269 -1.663131 15 1 0 2.560884 3.335830 -0.237538 16 1 0 1.842778 2.103305 1.861304 17 1 0 3.288840 1.116252 1.854967 18 1 0 1.913444 -0.958683 1.808756 19 1 0 1.441388 0.047934 3.161750 20 1 0 -0.515693 0.901525 1.900056 21 1 0 -0.556544 -0.854030 1.923829 22 1 0 0.385904 -0.959836 -0.354847 23 1 0 -1.036134 0.058023 -0.373973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532602 0.000000 3 C 2.524426 1.532671 0.000000 4 C 2.959554 2.533393 1.534302 0.000000 5 C 2.563777 2.983848 2.561233 1.527224 0.000000 6 C 1.536007 2.533572 2.957691 2.533943 1.527534 7 H 2.185968 3.491248 3.952006 3.476834 2.162055 8 H 2.163492 2.810538 3.364826 2.804333 2.100270 9 O 2.984369 3.569664 2.977109 2.439530 1.549074 10 H 3.120626 4.055558 3.753709 3.300121 2.124491 11 H 3.926355 4.345074 3.479232 2.768877 2.124716 12 C 3.921523 4.400027 3.918743 2.544673 1.516653 13 H 4.725251 5.017237 4.221545 2.774670 2.166815 14 H 4.224718 5.017420 4.723821 3.492979 2.168024 15 H 4.228272 4.563503 4.220420 2.809313 2.132547 16 H 3.369479 2.813539 2.164532 1.092134 2.101279 17 H 3.950019 3.488444 2.181610 1.092411 2.158091 18 H 2.806417 2.161003 1.093498 2.162570 2.876117 19 H 3.476425 2.172894 1.090998 2.150450 3.484496 20 H 2.159785 1.095432 2.160104 2.808906 3.360184 21 H 2.164926 1.091702 2.166692 3.480075 3.985567 22 H 1.094416 2.159643 2.808792 3.381103 2.887093 23 H 1.090828 2.174606 3.477403 3.945682 3.485544 6 7 8 9 10 6 C 0.000000 7 H 1.093836 0.000000 8 H 1.091652 1.749303 0.000000 9 O 2.445276 2.672952 3.380718 0.000000 10 H 2.550554 2.371583 3.558885 0.973013 0.000000 11 H 3.312345 3.513009 4.148954 0.973124 1.572739 12 C 2.545576 2.764393 2.721017 2.460110 2.808636 13 H 3.493155 3.756003 3.732533 2.704030 3.193553 14 H 2.774458 2.544239 3.038333 2.713543 2.676041 15 H 2.818450 3.148620 2.548587 3.416134 3.785793 16 H 2.807116 3.794408 2.636154 3.377265 4.151282 17 H 3.473663 4.294670 3.790873 2.657382 3.607971 18 H 3.373018 4.194296 4.042114 2.683043 3.425280 19 H 3.944705 4.981573 4.175809 3.956169 4.789613 20 H 2.809288 3.811862 2.644410 4.303788 4.803311 21 H 3.479650 4.323673 3.805386 4.319711 4.747442 22 H 2.170305 2.502948 3.067275 2.700593 2.686923 23 H 2.150537 2.502837 2.462909 3.964117 3.935175 11 12 13 14 15 11 H 0.000000 12 C 2.585052 0.000000 13 H 2.422928 1.092247 0.000000 14 H 2.868092 1.091211 1.777217 0.000000 15 H 3.613210 1.088617 1.764004 1.767221 0.000000 16 H 3.711992 2.719908 3.040304 3.730017 2.537702 17 H 2.588705 2.761948 2.542866 3.754570 3.136084 18 H 3.103406 4.268357 4.456013 4.958175 4.800973 19 H 4.316215 4.690023 4.864089 5.597511 4.859907 20 H 5.051339 4.568972 5.245322 5.243746 4.467715 21 H 5.082564 5.445346 6.024853 6.025423 5.651973 22 H 3.628460 4.280041 4.966969 4.470404 4.816330 23 H 4.927218 4.691020 5.597802 4.864416 4.868384 16 17 18 19 20 16 H 0.000000 17 H 1.750831 0.000000 18 H 3.063254 2.489820 0.000000 19 H 2.465122 2.502412 1.751201 0.000000 20 H 2.647293 3.810854 3.060949 2.480051 0.000000 21 H 3.808738 4.321311 2.474881 2.517483 1.756192 22 H 4.051745 4.197672 2.648502 3.807375 3.059760 23 H 4.179446 4.979299 3.807625 4.317355 2.480638 21 22 23 21 H 0.000000 22 H 2.468152 0.000000 23 H 2.518282 1.748883 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 -1.341608 -1.260267 0.140389 2 6 0 -2.107912 0.009355 -0.246531 3 6 0 -1.335563 1.263898 0.176174 4 6 0 0.080007 1.275265 -0.415532 5 6 0 0.873447 0.003114 -0.124851 6 6 0 0.076129 -1.258431 -0.450656 7 1 0 0.636739 -2.145868 -0.143002 8 1 0 0.020302 -1.292913 -1.540334 9 8 0 1.052035 -0.013137 1.413808 10 1 0 1.303151 -0.889216 1.754661 11 1 0 1.715344 0.628219 1.723086 12 6 0 2.265931 0.010033 -0.725832 13 1 0 2.828164 0.892617 -0.412869 14 1 0 2.825240 -0.884283 -0.446343 15 1 0 2.179079 0.034446 -1.810704 16 1 0 0.026466 1.342986 -1.504249 17 1 0 0.642621 2.148290 -0.076927 18 1 0 -1.277909 1.309207 1.267210 19 1 0 -1.858790 2.165558 -0.145569 20 1 0 -2.262781 0.024868 -1.330849 21 1 0 -3.097686 0.003722 0.214044 22 1 0 -1.293566 -1.339000 1.230912 23 1 0 -1.865235 -2.151333 -0.208499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9891861 1.6828882 1.4787562 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 432.2551884321 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= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004416 -0.001325 -0.000018 Ang= 0.53 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= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1467 100. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-10 for 1463 1385. Iteration 2 A*A^-1 deviation from unit magnitude is 1.78D-15 for 386. Iteration 2 A*A^-1 deviation from orthogonality is 1.87D-15 for 1385 241. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 158. Iteration 2 A^-1*A deviation from orthogonality is 8.11D-16 for 1460 211. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -350.933317780 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0047 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 0.000576077 0.000897606 0.000797966 2 6 0.000783828 -0.000181863 -0.000621250 3 6 -0.000707627 0.000950396 -0.000699618 4 6 0.001049661 -0.004306762 -0.001825420 5 6 -0.007618236 0.015382504 0.005551438 6 6 0.002128757 -0.005196823 -0.000266113 7 1 0.000150093 0.000481824 -0.000249023 8 1 -0.000161358 0.001046817 -0.000158715 9 8 0.001299194 -0.008062788 -0.001392169 10 1 -0.000409028 -0.000488541 -0.003148687 11 1 0.003112781 -0.000317180 0.001502290 12 6 0.001377706 -0.002806070 -0.001170074 13 1 -0.000184039 0.000453930 0.000324695 14 1 -0.000468441 0.000245716 -0.000089783 15 1 -0.000476810 0.000763757 0.000302493 16 1 0.000162973 0.000923900 0.000261072 17 1 0.000452523 0.000414946 0.000056658 18 1 0.000176416 -0.000398744 0.000166279 19 1 -0.000094109 0.000276537 0.000635298 20 1 -0.000241906 0.000166386 0.000127039 21 1 -0.000130476 -0.000466863 0.000174957 22 1 -0.000078941 -0.000094710 -0.000212536 23 1 -0.000699038 0.000316023 -0.000066795 ------------------------------------------------------------------- Cartesian Forces: Max 0.015382504 RMS 0.002672915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010155997 RMS 0.001034026 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.23D-03 DEPred=-1.92D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 8.4853D-01 9.4045D-01 Trust test= 1.16D+00 RLast= 3.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00343 0.00448 0.00469 0.00566 Eigenvalues --- 0.01803 0.01870 0.03082 0.03432 0.03557 Eigenvalues --- 0.03712 0.04141 0.04755 0.04798 0.04946 Eigenvalues --- 0.05338 0.05417 0.05737 0.05741 0.05766 Eigenvalues --- 0.06405 0.07509 0.08016 0.08105 0.08127 Eigenvalues --- 0.08260 0.08359 0.08544 0.08741 0.12037 Eigenvalues --- 0.12209 0.13881 0.15147 0.15852 0.16000 Eigenvalues --- 0.16000 0.16024 0.16071 0.16763 0.20186 Eigenvalues --- 0.21849 0.27295 0.27509 0.27766 0.28842 Eigenvalues --- 0.28989 0.29043 0.29203 0.31850 0.31869 Eigenvalues --- 0.31919 0.31965 0.31988 0.32001 0.32019 Eigenvalues --- 0.32052 0.32089 0.32162 0.32234 0.32244 Eigenvalues --- 0.33573 0.39877 0.48201 RFO step: Lambda=-1.10219460D-03 EMin= 2.97449163D-03 Quartic linear search produced a step of 0.64998. Iteration 1 RMS(Cart)= 0.03638783 RMS(Int)= 0.00227360 Iteration 2 RMS(Cart)= 0.00237938 RMS(Int)= 0.00027509 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00027496 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89620 -0.00028 -0.00004 -0.00200 -0.00190 2.89430 R2 2.90263 -0.00051 -0.00342 -0.00057 -0.00400 2.89863 R3 2.06815 0.00012 -0.00342 0.00192 -0.00150 2.06665 R4 2.06137 0.00070 -0.00385 0.00504 0.00119 2.06256 R5 2.89633 -0.00028 -0.00042 -0.00204 -0.00233 2.89400 R6 2.07007 0.00029 -0.00290 0.00252 -0.00038 2.06969 R7 2.06302 0.00050 -0.00396 0.00410 0.00014 2.06316 R8 2.89941 -0.00026 -0.00276 0.00018 -0.00257 2.89684 R9 2.06641 0.00040 -0.00346 0.00333 -0.00013 2.06628 R10 2.06169 0.00064 -0.00396 0.00483 0.00087 2.06255 R11 2.88603 -0.00129 -0.00398 -0.00471 -0.00883 2.87720 R12 2.06383 0.00081 -0.00010 0.00334 0.00324 2.06708 R13 2.06436 0.00044 -0.00434 0.00409 -0.00025 2.06411 R14 2.88662 -0.00157 -0.00374 -0.00614 -0.01001 2.87661 R15 2.92733 0.01016 0.03858 0.02827 0.06685 2.99417 R16 2.86606 -0.00067 -0.01060 0.00222 -0.00838 2.85768 R17 2.06705 0.00023 -0.00523 0.00366 -0.00157 2.06548 R18 2.06292 0.00095 -0.00012 0.00401 0.00390 2.06682 R19 1.83873 0.00321 -0.01653 0.02028 0.00376 1.84248 R20 1.83894 0.00325 -0.01641 0.02036 0.00394 1.84288 R21 2.06405 -0.00007 -0.00492 0.00195 -0.00296 2.06108 R22 2.06209 0.00008 -0.00425 0.00226 -0.00199 2.06010 R23 2.05719 0.00095 -0.00100 0.00450 0.00350 2.06069 A1 1.94268 0.00007 0.00250 0.00372 0.00568 1.94836 A2 1.91039 -0.00007 0.00432 -0.00165 0.00282 1.91321 A3 1.93472 0.00006 0.00161 -0.00401 -0.00225 1.93247 A4 1.92090 -0.00006 0.00108 -0.00145 -0.00032 1.92058 A5 1.89755 -0.00004 -0.00920 0.00229 -0.00668 1.89087 A6 1.85564 0.00005 -0.00045 0.00095 0.00040 1.85604 A7 1.93531 -0.00030 0.00062 0.00313 0.00358 1.93889 A8 1.90956 0.00007 0.00137 -0.00068 0.00068 1.91024 A9 1.92041 0.00014 -0.00142 -0.00036 -0.00168 1.91873 A10 1.90991 0.00011 0.00102 -0.00016 0.00085 1.91076 A11 1.92276 0.00004 -0.00127 -0.00186 -0.00302 1.91974 A12 1.86450 -0.00005 -0.00032 -0.00021 -0.00055 1.86395 A13 1.94403 -0.00004 0.00331 0.00247 0.00529 1.94932 A14 1.91310 -0.00012 0.00316 -0.00202 0.00124 1.91435 A15 1.93208 0.00014 0.00133 -0.00277 -0.00128 1.93080 A16 1.91329 0.00010 0.00048 0.00139 0.00192 1.91520 A17 1.89929 -0.00007 -0.00822 0.00136 -0.00665 1.89264 A18 1.86010 -0.00001 -0.00024 -0.00051 -0.00084 1.85926 A19 1.98204 0.00030 0.00861 0.00531 0.01299 1.99504 A20 1.91737 -0.00001 -0.00110 0.00027 -0.00056 1.91681 A21 1.94073 0.00025 0.00613 0.00017 0.00652 1.94724 A22 1.84093 -0.00036 -0.01006 0.00037 -0.00945 1.83148 A23 1.91679 -0.00007 -0.00077 -0.00163 -0.00236 1.91443 A24 1.85947 -0.00017 -0.00430 -0.00516 -0.00964 1.84983 A25 1.95645 0.00049 0.01282 0.01256 0.02388 1.98033 A26 1.83142 -0.00075 -0.01429 -0.01249 -0.02631 1.80511 A27 1.97989 0.00036 0.00797 0.00739 0.01458 1.99446 A28 1.83731 -0.00070 -0.01268 -0.01397 -0.02618 1.81113 A29 1.98066 0.00013 0.00865 0.00318 0.01097 1.99163 A30 1.86271 0.00028 -0.00696 -0.00090 -0.00772 1.85500 A31 1.98307 0.00040 0.00898 0.00684 0.01489 1.99795 A32 1.94320 0.00025 0.00641 0.00175 0.00833 1.95154 A33 1.91437 0.00003 -0.00243 0.00018 -0.00198 1.91239 A34 1.92040 -0.00008 0.00099 -0.00251 -0.00160 1.91881 A35 1.83971 -0.00051 -0.01066 -0.00236 -0.01275 1.82696 A36 1.85598 -0.00015 -0.00499 -0.00490 -0.01005 1.84593 A37 1.96834 0.00006 0.01633 -0.00583 0.00996 1.97829 A38 1.96855 0.00003 0.01707 -0.00654 0.01000 1.97855 A39 1.88195 0.00025 0.00607 0.00465 0.00983 1.89178 A40 1.94202 0.00038 0.00085 0.00515 0.00593 1.94795 A41 1.94482 -0.00003 0.00124 0.00019 0.00135 1.94617 A42 1.89837 -0.00032 -0.01113 0.00030 -0.01087 1.88750 A43 1.90182 0.00021 0.01001 0.00151 0.01142 1.91325 A44 1.88440 -0.00019 -0.00104 -0.00333 -0.00440 1.88000 A45 1.89074 -0.00008 0.00008 -0.00420 -0.00418 1.88657 D1 -0.97354 0.00008 0.00072 0.00604 0.00688 -0.96666 D2 1.13470 0.00007 0.00327 0.00739 0.01068 1.14538 D3 -3.10513 0.00013 0.00287 0.00653 0.00944 -3.09569 D4 1.15379 -0.00000 0.00659 0.00554 0.01219 1.16599 D5 -3.02116 -0.00002 0.00915 0.00690 0.01599 -3.00516 D6 -0.97779 0.00005 0.00874 0.00603 0.01475 -0.96305 D7 -3.08794 0.00005 0.00959 0.00334 0.01306 -3.07487 D8 -0.97970 0.00004 0.01215 0.00469 0.01686 -0.96284 D9 1.06366 0.00010 0.01174 0.00382 0.01562 1.07928 D10 0.92323 -0.00052 -0.01915 -0.02181 -0.04106 0.88217 D11 3.10321 -0.00012 -0.00600 -0.01842 -0.02438 3.07883 D12 -1.13057 -0.00014 -0.00978 -0.02328 -0.03299 -1.16357 D13 -1.19800 -0.00043 -0.02697 -0.02122 -0.04823 -1.24623 D14 0.98198 -0.00003 -0.01382 -0.01784 -0.03156 0.95043 D15 3.03139 -0.00006 -0.01760 -0.02269 -0.04017 2.99122 D16 3.05922 -0.00043 -0.02173 -0.02287 -0.04473 3.01449 D17 -1.04398 -0.00003 -0.00858 -0.01948 -0.02806 -1.07204 D18 1.00542 -0.00006 -0.01236 -0.02434 -0.03667 0.96876 D19 0.97556 -0.00005 -0.00103 -0.00361 -0.00478 0.97078 D20 -1.14491 -0.00007 -0.00590 -0.00561 -0.01156 -1.15648 D21 3.09128 -0.00006 -0.00831 -0.00210 -0.01053 3.08075 D22 -1.13246 -0.00001 -0.00380 -0.00465 -0.00848 -1.14095 D23 3.03025 -0.00003 -0.00867 -0.00665 -0.01526 3.01498 D24 0.98325 -0.00003 -0.01107 -0.00315 -0.01423 0.96902 D25 3.10578 -0.00004 -0.00328 -0.00322 -0.00655 3.09922 D26 0.98530 -0.00006 -0.00814 -0.00522 -0.01333 0.97197 D27 -1.06169 -0.00006 -0.01055 -0.00171 -0.01230 -1.07399 D28 -0.92557 0.00044 0.02031 0.01708 0.03749 -0.88808 D29 1.13117 0.00017 0.01237 0.02112 0.03344 1.16461 D30 -3.09794 0.00011 0.01012 0.01503 0.02516 -3.07278 D31 1.19480 0.00034 0.02675 0.01709 0.04388 1.23868 D32 -3.03165 0.00007 0.01881 0.02114 0.03984 -2.99181 D33 -0.97757 0.00000 0.01656 0.01504 0.03155 -0.94602 D34 -3.06030 0.00034 0.02205 0.01803 0.04019 -3.02012 D35 -1.00357 0.00007 0.01410 0.02207 0.03614 -0.96743 D36 1.05051 0.00001 0.01186 0.01598 0.02786 1.07837 D37 0.85737 -0.00097 -0.03745 -0.02897 -0.06688 0.79049 D38 -1.12762 0.00004 -0.02070 -0.01142 -0.03211 -1.15973 D39 3.12888 -0.00002 -0.00766 -0.00644 -0.01394 3.11493 D40 -1.24313 -0.00090 -0.03442 -0.03261 -0.06729 -1.31042 D41 3.05507 0.00012 -0.01767 -0.01506 -0.03253 3.02254 D42 1.02838 0.00006 -0.00463 -0.01008 -0.01436 1.01402 D43 3.04260 -0.00048 -0.02368 -0.02605 -0.05020 2.99240 D44 1.05762 0.00054 -0.00693 -0.00850 -0.01544 1.04218 D45 -0.96907 0.00048 0.00611 -0.00352 0.00273 -0.96634 D46 -0.85665 0.00102 0.03648 0.03131 0.06829 -0.78836 D47 -3.04881 0.00045 0.02060 0.02577 0.04683 -3.00199 D48 1.23993 0.00094 0.03162 0.03387 0.06575 1.30568 D49 1.12471 -0.00003 0.01875 0.01469 0.03348 1.15819 D50 -1.06745 -0.00059 0.00287 0.00916 0.01202 -1.05543 D51 -3.06190 -0.00011 0.01389 0.01726 0.03095 -3.03095 D52 -3.12777 -0.00006 0.00705 0.00660 0.01360 -3.11416 D53 0.96326 -0.00062 -0.00883 0.00107 -0.00786 0.95540 D54 -1.03119 -0.00014 0.00219 0.00917 0.01107 -1.02012 D55 2.84122 0.00012 0.04233 0.09806 0.14016 2.98139 D56 -1.30477 0.00052 0.07412 0.09477 0.16911 -1.13566 D57 0.77391 0.00022 0.04042 0.09585 0.13604 0.90995 D58 2.91110 0.00062 0.07221 0.09257 0.16499 3.07609 D59 -1.33597 0.00030 0.04060 0.09980 0.14021 -1.19576 D60 0.80122 0.00069 0.07240 0.09651 0.16915 0.97037 D61 0.95275 -0.00082 -0.02009 -0.02167 -0.04166 0.91109 D62 3.07916 -0.00030 -0.00586 -0.01597 -0.02172 3.05744 D63 -1.12088 -0.00061 -0.01220 -0.02086 -0.03294 -1.15382 D64 -3.07113 0.00034 0.01233 0.00595 0.01814 -3.05299 D65 -0.94473 0.00086 0.02656 0.01164 0.03809 -0.90663 D66 1.13842 0.00054 0.02022 0.00676 0.02686 1.16529 D67 -1.05541 -0.00027 -0.00272 -0.00990 -0.01263 -1.06804 D68 1.07100 0.00025 0.01151 -0.00421 0.00732 1.07832 D69 -3.12904 -0.00007 0.00517 -0.00909 -0.00391 -3.13295 Item Value Threshold Converged? Maximum Force 0.010156 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.200254 0.001800 NO RMS Displacement 0.036293 0.001200 NO Predicted change in Energy=-9.058582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027427 -0.004807 0.011340 2 6 0 -0.002908 0.009836 1.542671 3 6 0 1.434270 -0.015277 2.071058 4 6 0 2.268020 1.137400 1.499999 5 6 0 2.207621 1.263453 -0.016121 6 6 0 0.797969 1.145708 -0.578455 7 1 0 0.834566 1.101425 -1.669949 8 1 0 0.322124 2.100063 -0.335582 9 8 0 2.927392 -0.053640 -0.523734 10 1 0 2.845643 -0.192555 -1.485320 11 1 0 3.872392 -0.093945 -0.286277 12 6 0 3.001103 2.422811 -0.575659 13 1 0 4.030066 2.417028 -0.214023 14 1 0 2.996207 2.421350 -1.665803 15 1 0 2.535253 3.348474 -0.236158 16 1 0 1.889408 2.091666 1.877542 17 1 0 3.309719 1.078013 1.823126 18 1 0 1.902901 -0.970357 1.818474 19 1 0 1.444879 0.057412 3.160040 20 1 0 -0.510265 0.909526 1.906921 21 1 0 -0.558785 -0.845352 1.932066 22 1 0 0.352278 -0.963565 -0.352832 23 1 0 -1.050389 0.081199 -0.359377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531598 0.000000 3 C 2.525689 1.531438 0.000000 4 C 2.964763 2.535811 1.532943 0.000000 5 C 2.569957 2.981246 2.567010 1.522549 0.000000 6 C 1.533891 2.535899 2.961872 2.545798 1.522236 7 H 2.189410 3.494833 3.949912 3.479174 2.155616 8 H 2.161717 2.828874 3.391674 2.842989 2.087360 9 O 3.003272 3.586185 2.993966 2.439025 1.584448 10 H 3.244961 4.162203 3.830304 3.318818 2.164619 11 H 3.912175 4.286464 3.392295 2.698333 2.164942 12 C 3.925544 4.397028 3.924839 2.549127 1.512220 13 H 4.730679 5.014522 4.227986 2.771304 2.165919 14 H 4.223910 5.010429 4.726620 3.493005 2.164266 15 H 4.227656 4.555545 4.224954 2.823916 2.122044 16 H 3.398848 2.833199 2.164212 1.093851 2.091209 17 H 3.948622 3.491870 2.184963 1.092280 2.152170 18 H 2.814993 2.160776 1.093430 2.162725 2.906630 19 H 3.476474 2.171229 1.091457 2.144685 3.481998 20 H 2.159252 1.095231 2.159494 2.817158 3.348173 21 H 2.162879 1.091776 2.163472 3.479772 3.986916 22 H 1.093624 2.160232 2.818723 3.393686 2.918096 23 H 1.091458 2.172578 3.477046 3.947744 3.482841 6 7 8 9 10 6 C 0.000000 7 H 1.093005 0.000000 8 H 1.093714 1.743677 0.000000 9 O 2.444560 2.651019 3.385448 0.000000 10 H 2.608893 2.398521 3.598075 0.975001 0.000000 11 H 3.327790 3.545680 4.173788 0.975211 1.581658 12 C 2.546527 2.763587 2.709009 2.478092 2.773408 13 H 3.492208 3.749901 3.723450 2.723236 3.135121 14 H 2.764388 2.532768 3.003903 2.726652 2.624452 15 H 2.826217 3.161854 2.542902 3.436692 3.767709 16 H 2.849210 3.831183 2.711893 3.383176 4.176230 17 H 3.475782 4.281180 3.824961 2.633357 3.574287 18 H 3.382879 4.195559 4.070171 2.715859 3.522612 19 H 3.947052 4.979080 4.201473 3.972451 4.858394 20 H 2.818573 3.826147 2.671904 4.318942 4.897346 21 H 3.479628 4.325030 3.820170 4.337187 4.867730 22 H 2.167620 2.496314 3.063825 2.736491 2.844970 23 H 2.144202 2.512274 2.441346 3.983458 4.064697 11 12 13 14 15 11 H 0.000000 12 C 2.678983 0.000000 13 H 2.516956 1.090679 0.000000 14 H 2.999584 1.090156 1.782288 0.000000 15 H 3.693332 1.090471 1.761405 1.765198 0.000000 16 H 3.659404 2.713617 3.010469 3.726794 2.542520 17 H 2.477836 2.767291 2.542015 3.751730 3.161557 18 H 3.012802 4.295522 4.486675 4.983893 4.824280 19 H 4.218155 4.687472 4.861613 5.593173 4.853263 20 H 5.002475 4.558831 5.233122 5.229275 4.451565 21 H 5.012085 5.444481 6.025477 6.021128 5.644683 22 H 3.626552 4.305052 4.997380 4.491315 4.834529 23 H 4.926439 4.684497 5.593591 4.853659 4.852535 16 17 18 19 20 16 H 0.000000 17 H 1.745777 0.000000 18 H 3.062622 2.484950 0.000000 19 H 2.445526 2.511293 1.750969 0.000000 20 H 2.675209 3.824616 3.060253 2.473660 0.000000 21 H 3.823964 4.321634 2.467474 2.517454 1.755729 22 H 4.083109 4.201107 2.668155 3.817911 3.059238 23 H 4.205733 4.976696 3.817162 4.314305 2.472644 21 22 23 21 H 0.000000 22 H 2.462675 0.000000 23 H 2.520096 1.749014 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 -1.346696 -1.261797 0.151422 2 6 0 -2.107720 0.003939 -0.254222 3 6 0 -1.341583 1.263876 0.159177 4 6 0 0.080987 1.274786 -0.411867 5 6 0 0.871664 0.000485 -0.148916 6 6 0 0.078411 -1.271008 -0.415858 7 1 0 0.644993 -2.141961 -0.076614 8 1 0 0.038293 -1.348858 -1.506059 9 8 0 1.061491 0.003323 1.424116 10 1 0 1.432289 -0.829411 1.770081 11 1 0 1.610911 0.741944 1.746005 12 6 0 2.261965 -0.002404 -0.743779 13 1 0 2.824556 0.886010 -0.454308 14 1 0 2.816950 -0.896257 -0.458370 15 1 0 2.166595 0.004551 -1.830049 16 1 0 0.042685 1.363028 -1.501480 17 1 0 0.648379 2.139185 -0.059796 18 1 0 -1.302074 1.329634 1.249913 19 1 0 -1.859587 2.159906 -0.187348 20 1 0 -2.257816 0.007270 -1.339114 21 1 0 -3.099817 0.003944 0.201537 22 1 0 -1.316489 -1.338470 1.241937 23 1 0 -1.863967 -2.154360 -0.205005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9667907 1.6769907 1.4740413 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 431.4141466142 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= 1.39D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 0.006968 -0.000337 -0.000991 Ang= 0.81 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 2.66D-15 for 420. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 593 402. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1471 502. Error on total polarization charges = 0.01079 SCF Done: E(RB3LYP) = -350.934413071 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0047 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 0.000261920 0.000261485 -0.000293923 2 6 0.000465424 0.000117657 -0.000490824 3 6 0.000148795 0.000313164 -0.000141825 4 6 -0.000727255 0.000670839 -0.001406149 5 6 -0.002453990 0.003363309 0.001924193 6 6 0.000746413 0.000484688 0.001437416 7 1 -0.000081337 -0.000127551 -0.000523181 8 1 -0.000522819 0.000335720 -0.000160114 9 8 0.001294645 -0.005853436 -0.001341584 10 1 0.000615417 0.000488551 -0.000507516 11 1 0.000375896 0.000168943 -0.000198751 12 6 -0.000555597 -0.000385936 0.000622477 13 1 0.000367655 0.000105213 -0.000163577 14 1 0.000286333 0.000199524 -0.000416573 15 1 -0.000180987 0.000481394 -0.000133742 16 1 -0.000033484 0.000226770 0.000490557 17 1 0.000551212 -0.000064026 0.000699610 18 1 0.000095798 -0.000373608 -0.000139547 19 1 -0.000147328 -0.000080165 0.000400729 20 1 -0.000169543 0.000346027 0.000148886 21 1 -0.000217287 -0.000315608 0.000172199 22 1 0.000348184 -0.000325489 -0.000118181 23 1 -0.000468064 -0.000037464 0.000139419 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853436 RMS 0.001015023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006015115 RMS 0.000556796 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 Update second derivatives using D2CorX and points 3 4 DE= -1.10D-03 DEPred=-9.06D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 1.4270D+00 1.3805D+00 Trust test= 1.21D+00 RLast= 4.60D-01 DXMaxT set to 1.38D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00304 0.00435 0.00455 0.00566 Eigenvalues --- 0.01787 0.01829 0.03184 0.03252 0.03467 Eigenvalues --- 0.03640 0.04123 0.04742 0.04789 0.04917 Eigenvalues --- 0.05270 0.05368 0.05702 0.05817 0.05926 Eigenvalues --- 0.06521 0.07636 0.08050 0.08156 0.08180 Eigenvalues --- 0.08349 0.08498 0.08702 0.08991 0.12072 Eigenvalues --- 0.12297 0.14096 0.15194 0.15634 0.16000 Eigenvalues --- 0.16001 0.16038 0.16075 0.16947 0.18824 Eigenvalues --- 0.20133 0.27287 0.27613 0.27779 0.28831 Eigenvalues --- 0.28989 0.29053 0.29183 0.31852 0.31873 Eigenvalues --- 0.31919 0.31968 0.31988 0.32001 0.32022 Eigenvalues --- 0.32054 0.32095 0.32161 0.32242 0.32255 Eigenvalues --- 0.33443 0.39877 0.47256 RFO step: Lambda=-2.55635577D-04 EMin= 2.86016067D-03 Quartic linear search produced a step of 0.25704. Iteration 1 RMS(Cart)= 0.01552504 RMS(Int)= 0.00055028 Iteration 2 RMS(Cart)= 0.00057464 RMS(Int)= 0.00004713 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00004712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89430 -0.00018 -0.00049 -0.00022 -0.00069 2.89361 R2 2.89863 -0.00017 -0.00103 -0.00102 -0.00205 2.89658 R3 2.06665 0.00045 -0.00038 0.00075 0.00037 2.06702 R4 2.06256 0.00039 0.00031 0.00026 0.00057 2.06313 R5 2.89400 -0.00015 -0.00060 -0.00004 -0.00062 2.89338 R6 2.06969 0.00041 -0.00010 0.00068 0.00058 2.07027 R7 2.06316 0.00042 0.00004 0.00044 0.00047 2.06363 R8 2.89684 -0.00006 -0.00066 -0.00019 -0.00085 2.89599 R9 2.06628 0.00040 -0.00003 0.00046 0.00042 2.06671 R10 2.06255 0.00040 0.00022 0.00032 0.00054 2.06309 R11 2.87720 -0.00014 -0.00227 -0.00142 -0.00371 2.87349 R12 2.06708 0.00038 0.00083 0.00056 0.00139 2.06847 R13 2.06411 0.00074 -0.00006 0.00172 0.00165 2.06576 R14 2.87661 -0.00037 -0.00257 -0.00246 -0.00505 2.87156 R15 2.99417 0.00602 0.01718 0.02534 0.04252 3.03669 R16 2.85768 0.00030 -0.00215 0.00004 -0.00212 2.85556 R17 2.06548 0.00052 -0.00040 0.00091 0.00051 2.06599 R18 2.06682 0.00048 0.00100 0.00090 0.00190 2.06872 R19 1.84248 0.00038 0.00097 -0.00309 -0.00212 1.84036 R20 1.84288 0.00031 0.00101 -0.00331 -0.00229 1.84059 R21 2.06108 0.00028 -0.00076 0.00008 -0.00068 2.06040 R22 2.06010 0.00042 -0.00051 0.00060 0.00009 2.06018 R23 2.06069 0.00044 0.00090 0.00064 0.00154 2.06223 A1 1.94836 -0.00005 0.00146 -0.00227 -0.00092 1.94744 A2 1.91321 0.00004 0.00072 0.00037 0.00113 1.91434 A3 1.93247 -0.00019 -0.00058 -0.00141 -0.00196 1.93052 A4 1.92058 -0.00006 -0.00008 -0.00084 -0.00091 1.91968 A5 1.89087 0.00020 -0.00172 0.00261 0.00093 1.89180 A6 1.85604 0.00006 0.00010 0.00175 0.00183 1.85787 A7 1.93889 0.00003 0.00092 0.00071 0.00160 1.94049 A8 1.91024 -0.00000 0.00017 -0.00014 0.00003 1.91026 A9 1.91873 0.00002 -0.00043 0.00038 -0.00003 1.91870 A10 1.91076 0.00003 0.00022 -0.00054 -0.00032 1.91044 A11 1.91974 -0.00008 -0.00078 -0.00015 -0.00091 1.91883 A12 1.86395 0.00000 -0.00014 -0.00030 -0.00044 1.86351 A13 1.94932 -0.00000 0.00136 -0.00118 0.00009 1.94941 A14 1.91435 -0.00005 0.00032 -0.00043 -0.00008 1.91426 A15 1.93080 -0.00009 -0.00033 -0.00041 -0.00071 1.93008 A16 1.91520 0.00001 0.00049 0.00032 0.00082 1.91603 A17 1.89264 0.00013 -0.00171 0.00158 -0.00009 1.89255 A18 1.85926 0.00001 -0.00022 0.00021 -0.00002 1.85924 A19 1.99504 -0.00017 0.00334 -0.00199 0.00119 1.99623 A20 1.91681 -0.00001 -0.00014 -0.00080 -0.00090 1.91591 A21 1.94724 -0.00029 0.00167 -0.00235 -0.00064 1.94660 A22 1.83148 0.00024 -0.00243 0.00277 0.00038 1.83185 A23 1.91443 0.00040 -0.00061 0.00508 0.00449 1.91892 A24 1.84983 -0.00013 -0.00248 -0.00252 -0.00503 1.84480 A25 1.98033 0.00008 0.00614 -0.00296 0.00291 1.98324 A26 1.80511 0.00026 -0.00676 0.00415 -0.00253 1.80259 A27 1.99446 -0.00017 0.00375 -0.00017 0.00343 1.99790 A28 1.81113 -0.00012 -0.00673 -0.00130 -0.00795 1.80318 A29 1.99163 -0.00009 0.00282 -0.00110 0.00155 1.99317 A30 1.85500 0.00010 -0.00198 0.00240 0.00044 1.85544 A31 1.99795 -0.00010 0.00383 -0.00328 0.00040 1.99835 A32 1.95154 -0.00016 0.00214 -0.00250 -0.00032 1.95122 A33 1.91239 -0.00003 -0.00051 0.00183 0.00135 1.91375 A34 1.91881 0.00006 -0.00041 -0.00026 -0.00068 1.91813 A35 1.82696 0.00032 -0.00328 0.00580 0.00257 1.82953 A36 1.84593 -0.00007 -0.00258 -0.00083 -0.00344 1.84249 A37 1.97829 -0.00032 0.00256 -0.00557 -0.00307 1.97522 A38 1.97855 -0.00015 0.00257 -0.00419 -0.00168 1.97687 A39 1.89178 -0.00015 0.00253 -0.01013 -0.00770 1.88408 A40 1.94795 0.00025 0.00152 0.00213 0.00364 1.95158 A41 1.94617 0.00031 0.00035 0.00206 0.00239 1.94856 A42 1.88750 0.00020 -0.00279 0.00059 -0.00220 1.88530 A43 1.91325 -0.00039 0.00294 -0.00299 -0.00009 1.91316 A44 1.88000 -0.00011 -0.00113 0.00047 -0.00066 1.87934 A45 1.88657 -0.00029 -0.00107 -0.00240 -0.00348 1.88309 D1 -0.96666 -0.00004 0.00177 -0.00124 0.00056 -0.96610 D2 1.14538 0.00002 0.00275 -0.00155 0.00120 1.14658 D3 -3.09569 0.00003 0.00243 -0.00178 0.00066 -3.09503 D4 1.16599 -0.00011 0.00313 -0.00357 -0.00043 1.16556 D5 -3.00516 -0.00006 0.00411 -0.00388 0.00022 -3.00494 D6 -0.96305 -0.00004 0.00379 -0.00411 -0.00032 -0.96337 D7 -3.07487 -0.00012 0.00336 -0.00205 0.00134 -3.07354 D8 -0.96284 -0.00006 0.00433 -0.00236 0.00198 -0.96086 D9 1.07928 -0.00005 0.00401 -0.00258 0.00144 1.08072 D10 0.88217 0.00018 -0.01055 0.00999 -0.00057 0.88160 D11 3.07883 0.00006 -0.00627 0.00481 -0.00145 3.07738 D12 -1.16357 -0.00014 -0.00848 0.00344 -0.00503 -1.16860 D13 -1.24623 0.00020 -0.01240 0.01164 -0.00075 -1.24698 D14 0.95043 0.00008 -0.00811 0.00647 -0.00163 0.94880 D15 2.99122 -0.00012 -0.01032 0.00509 -0.00521 2.98601 D16 3.01449 0.00004 -0.01150 0.00854 -0.00298 3.01151 D17 -1.07204 -0.00008 -0.00721 0.00336 -0.00385 -1.07589 D18 0.96876 -0.00028 -0.00943 0.00198 -0.00744 0.96132 D19 0.97078 -0.00002 -0.00123 -0.00227 -0.00352 0.96725 D20 -1.15648 -0.00000 -0.00297 -0.00159 -0.00457 -1.16105 D21 3.08075 0.00008 -0.00271 -0.00134 -0.00407 3.07667 D22 -1.14095 -0.00006 -0.00218 -0.00219 -0.00437 -1.14532 D23 3.01498 -0.00004 -0.00392 -0.00151 -0.00542 3.00956 D24 0.96902 0.00004 -0.00366 -0.00126 -0.00492 0.96410 D25 3.09922 -0.00003 -0.00168 -0.00142 -0.00312 3.09611 D26 0.97197 -0.00001 -0.00343 -0.00074 -0.00416 0.96781 D27 -1.07399 0.00006 -0.00316 -0.00050 -0.00367 -1.07766 D28 -0.88808 0.00001 0.00964 -0.00301 0.00664 -0.88144 D29 1.16461 0.00019 0.00860 -0.00133 0.00726 1.17187 D30 -3.07278 -0.00015 0.00647 -0.00637 0.00010 -3.07268 D31 1.23868 -0.00005 0.01128 -0.00412 0.00716 1.24584 D32 -2.99181 0.00013 0.01024 -0.00243 0.00778 -2.98403 D33 -0.94602 -0.00021 0.00811 -0.00748 0.00063 -0.94539 D34 -3.02012 0.00004 0.01033 -0.00280 0.00754 -3.01258 D35 -0.96743 0.00022 0.00929 -0.00112 0.00816 -0.95927 D36 1.07837 -0.00012 0.00716 -0.00617 0.00100 1.07937 D37 0.79049 0.00024 -0.01719 0.01262 -0.00465 0.78584 D38 -1.15973 0.00020 -0.00825 0.01308 0.00483 -1.15490 D39 3.11493 0.00001 -0.00358 0.00777 0.00422 3.11915 D40 -1.31042 0.00019 -0.01730 0.01287 -0.00448 -1.31491 D41 3.02254 0.00015 -0.00836 0.01333 0.00500 3.02754 D42 1.01402 -0.00004 -0.00369 0.00802 0.00439 1.01841 D43 2.99240 0.00004 -0.01290 0.01210 -0.00089 2.99151 D44 1.04218 -0.00000 -0.00397 0.01256 0.00860 1.05077 D45 -0.96634 -0.00019 0.00070 0.00725 0.00799 -0.95835 D46 -0.78836 -0.00035 0.01755 -0.01604 0.00160 -0.78677 D47 -3.00199 -0.00012 0.01204 -0.00984 0.00228 -2.99970 D48 1.30568 -0.00023 0.01690 -0.01171 0.00524 1.31092 D49 1.15819 -0.00008 0.00861 -0.01319 -0.00458 1.15361 D50 -1.05543 0.00015 0.00309 -0.00698 -0.00390 -1.05933 D51 -3.03095 0.00004 0.00795 -0.00886 -0.00094 -3.03189 D52 -3.11416 -0.00008 0.00350 -0.01164 -0.00815 -3.12232 D53 0.95540 0.00015 -0.00202 -0.00544 -0.00747 0.94794 D54 -1.02012 0.00004 0.00285 -0.00731 -0.00451 -1.02463 D55 2.98139 0.00050 0.03603 0.04567 0.08169 3.06308 D56 -1.13566 -0.00009 0.04347 0.02394 0.06745 -1.06821 D57 0.90995 0.00035 0.03497 0.04777 0.08270 0.99265 D58 3.07609 -0.00024 0.04241 0.02604 0.06846 -3.13864 D59 -1.19576 0.00047 0.03604 0.04856 0.08457 -1.11119 D60 0.97037 -0.00012 0.04348 0.02683 0.07033 1.04070 D61 0.91109 0.00018 -0.01071 -0.00865 -0.01934 0.89174 D62 3.05744 0.00009 -0.00558 -0.00949 -0.01504 3.04240 D63 -1.15382 0.00004 -0.00847 -0.01084 -0.01928 -1.17311 D64 -3.05299 0.00004 0.00466 -0.01440 -0.00977 -3.06276 D65 -0.90663 -0.00006 0.00979 -0.01525 -0.00547 -0.91210 D66 1.16529 -0.00011 0.00690 -0.01660 -0.00971 1.15558 D67 -1.06804 -0.00010 -0.00325 -0.01507 -0.01832 -1.08636 D68 1.07832 -0.00019 0.00188 -0.01591 -0.01402 1.06430 D69 -3.13295 -0.00024 -0.00100 -0.01726 -0.01826 3.13198 Item Value Threshold Converged? Maximum Force 0.006015 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.094163 0.001800 NO RMS Displacement 0.015535 0.001200 NO Predicted change in Energy=-1.825724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028144 -0.002154 0.011879 2 6 0 -0.000332 0.008627 1.542821 3 6 0 1.436892 -0.014668 2.070209 4 6 0 2.269022 1.137993 1.497964 5 6 0 2.201590 1.269726 -0.015404 6 6 0 0.793852 1.150809 -0.575053 7 1 0 0.829757 1.109051 -1.666939 8 1 0 0.314743 2.104929 -0.333139 9 8 0 2.920809 -0.070066 -0.534985 10 1 0 2.895472 -0.167646 -1.503630 11 1 0 3.849297 -0.143585 -0.250073 12 6 0 2.996879 2.424276 -0.579276 13 1 0 4.023498 2.426804 -0.212071 14 1 0 2.998130 2.417279 -1.669455 15 1 0 2.525029 3.351717 -0.250471 16 1 0 1.893481 2.091889 1.881594 17 1 0 3.311672 1.079106 1.821075 18 1 0 1.905967 -0.970126 1.818916 19 1 0 1.447363 0.059493 3.159380 20 1 0 -0.509564 0.906186 1.910617 21 1 0 -0.553546 -0.849028 1.931283 22 1 0 0.353147 -0.958778 -0.356804 23 1 0 -1.052976 0.084033 -0.354495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531233 0.000000 3 C 2.526501 1.531108 0.000000 4 C 2.964010 2.535241 1.532492 0.000000 5 C 2.567126 2.977734 2.565972 1.520587 0.000000 6 C 1.532804 2.533910 2.961292 2.544345 1.519564 7 H 2.188424 3.493214 3.949384 3.476914 2.152977 8 H 2.162500 2.830721 3.395289 2.847298 2.087752 9 O 2.999999 3.585601 2.998686 2.452981 1.606948 10 H 3.297224 4.206854 3.863054 3.332672 2.182276 11 H 3.888852 4.249386 3.349631 2.682414 2.183451 12 C 3.922727 4.395672 3.924510 2.549358 1.511099 13 H 4.729248 5.011829 4.226124 2.768292 2.167223 14 H 4.223610 5.011098 4.726196 3.492953 2.165004 15 H 4.223265 4.557367 4.231093 2.832514 2.120036 16 H 3.401984 2.835714 2.163708 1.094587 2.090331 17 H 3.949264 3.491808 2.184768 1.093155 2.154362 18 H 2.818357 2.160593 1.093655 2.163096 2.910165 19 H 3.476734 2.170638 1.091742 2.144431 3.480341 20 H 2.159178 1.095538 2.159197 2.818608 3.345455 21 H 2.162719 1.092026 2.162707 3.478924 3.983652 22 H 1.093819 2.160878 2.820680 3.392225 2.915395 23 H 1.091759 2.171072 3.476833 3.946911 3.480380 6 7 8 9 10 6 C 0.000000 7 H 1.093274 0.000000 8 H 1.094720 1.742422 0.000000 9 O 2.452771 2.654079 3.400429 0.000000 10 H 2.649035 2.433887 3.632466 0.973877 0.000000 11 H 3.334188 3.562897 4.189963 0.973997 1.575363 12 C 2.544615 2.758486 2.712272 2.495894 2.753683 13 H 3.491494 3.748745 3.724664 2.748555 3.109942 14 H 2.767762 2.532451 3.013946 2.734938 2.592272 15 H 2.818923 3.147996 2.539031 3.456325 3.754138 16 H 2.851304 3.832697 2.719858 3.401368 4.191566 17 H 3.476491 4.281009 3.830735 2.650356 3.575091 18 H 3.386185 4.199094 4.076677 2.716774 3.558427 19 H 3.945128 4.977586 4.202894 3.979467 4.887972 20 H 2.817319 3.825420 2.674118 4.324522 4.940088 21 H 3.478009 4.323749 3.821962 4.331328 4.915143 22 H 2.166151 2.493898 3.064039 2.722948 2.899054 23 H 2.144161 2.513534 2.440314 3.980865 4.119962 11 12 13 14 15 11 H 0.000000 12 C 2.725601 0.000000 13 H 2.576566 1.090317 0.000000 14 H 3.049124 1.090203 1.781976 0.000000 15 H 3.737756 1.091285 1.761348 1.763666 0.000000 16 H 3.656031 2.717324 3.005424 3.733106 2.555723 17 H 2.464481 2.769523 2.540998 3.751375 3.174093 18 H 2.956419 4.296903 4.488650 4.983580 4.831555 19 H 4.175511 4.687296 4.858736 5.593003 4.860779 20 H 4.976974 4.560625 5.231322 5.234906 4.456419 21 H 4.963969 5.442696 6.022821 6.020672 5.646586 22 H 3.591517 4.299287 4.995457 4.485170 4.827913 23 H 4.908665 4.682797 5.592803 4.856400 4.846720 16 17 18 19 20 16 H 0.000000 17 H 1.743748 0.000000 18 H 3.062682 2.485028 0.000000 19 H 2.441800 2.511238 1.751364 0.000000 20 H 2.679805 3.826194 3.060024 2.471004 0.000000 21 H 3.826147 4.320852 2.465055 2.517393 1.755887 22 H 4.085294 4.201071 2.673038 3.820698 3.059993 23 H 4.208704 4.977291 3.819726 4.312726 2.470216 21 22 23 21 H 0.000000 22 H 2.463631 0.000000 23 H 2.518891 1.750611 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 -1.341334 -1.264009 0.152683 2 6 0 -2.105889 -0.000723 -0.252578 3 6 0 -1.342749 1.262490 0.155099 4 6 0 0.079198 1.274443 -0.416267 5 6 0 0.870318 0.001949 -0.157287 6 6 0 0.080951 -1.269900 -0.418772 7 1 0 0.651388 -2.138434 -0.078923 8 1 0 0.039112 -1.354339 -1.509429 9 8 0 1.055646 0.000913 1.438938 10 1 0 1.492709 -0.802522 1.773460 11 1 0 1.550991 0.771756 1.769248 12 6 0 2.261995 -0.000649 -0.746058 13 1 0 2.820687 0.893850 -0.469425 14 1 0 2.822060 -0.888023 -0.450363 15 1 0 2.168552 -0.009989 -1.833295 16 1 0 0.039514 1.365517 -1.506336 17 1 0 0.644521 2.142554 -0.067295 18 1 0 -1.303977 1.333475 1.245759 19 1 0 -1.863387 2.155582 -0.195934 20 1 0 -2.260157 0.000137 -1.337200 21 1 0 -3.096676 -0.001782 0.206617 22 1 0 -1.306411 -1.339561 1.243330 23 1 0 -1.859030 -2.157137 -0.202637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9504605 1.6744672 1.4760737 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 431.0048382742 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= 1.38D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000930 0.000281 -0.001174 Ang= 0.17 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 3.11D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1453 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1466 223. Error on total polarization charges = 0.01073 SCF Done: E(RB3LYP) = -350.934619638 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000120485 0.000058694 -0.000151461 2 6 0.000058596 -0.000027069 -0.000091230 3 6 0.000013105 -0.000010125 0.000104110 4 6 0.000195416 0.000497329 -0.000605955 5 6 -0.001244604 0.001888740 0.001210292 6 6 0.000130005 0.000657360 0.000093550 7 1 -0.000116476 -0.000300709 -0.000208097 8 1 -0.000060046 -0.000054905 0.000134008 9 8 -0.000223837 -0.002617868 0.000249541 10 1 -0.000096337 0.000494620 -0.001443418 11 1 0.001308051 0.000682336 0.000435661 12 6 -0.000026172 -0.000441996 0.000392062 13 1 0.000428856 -0.000334158 -0.000047958 14 1 0.000161872 0.000070944 -0.000364522 15 1 -0.000159835 0.000048532 -0.000053898 16 1 -0.000158768 0.000039799 -0.000056286 17 1 0.000137711 -0.000117970 0.000130469 18 1 0.000074378 -0.000222119 -0.000109235 19 1 -0.000083061 -0.000123651 0.000204109 20 1 -0.000085468 0.000207993 0.000058328 21 1 -0.000175298 -0.000189185 0.000128047 22 1 0.000275274 -0.000092549 -0.000070979 23 1 -0.000232876 -0.000114044 0.000062861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617868 RMS 0.000550993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001899911 RMS 0.000305508 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= -2.07D-04 DEPred=-1.83D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.3218D+00 6.0146D-01 Trust test= 1.13D+00 RLast= 2.00D-01 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00296 0.00311 0.00434 0.00454 0.00567 Eigenvalues --- 0.01742 0.01813 0.02871 0.03264 0.03456 Eigenvalues --- 0.03634 0.04117 0.04740 0.04802 0.05021 Eigenvalues --- 0.05264 0.05362 0.05703 0.05814 0.05978 Eigenvalues --- 0.06546 0.07900 0.08064 0.08153 0.08189 Eigenvalues --- 0.08357 0.08523 0.08700 0.09063 0.12019 Eigenvalues --- 0.12178 0.13892 0.14501 0.15373 0.15958 Eigenvalues --- 0.16002 0.16064 0.16258 0.16968 0.17299 Eigenvalues --- 0.20184 0.27191 0.27668 0.27780 0.28834 Eigenvalues --- 0.28911 0.29093 0.29376 0.31832 0.31854 Eigenvalues --- 0.31906 0.31944 0.31989 0.32001 0.32024 Eigenvalues --- 0.32041 0.32058 0.32145 0.32234 0.32245 Eigenvalues --- 0.33289 0.39876 0.46914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.27801780D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30637 -0.30637 Iteration 1 RMS(Cart)= 0.00730758 RMS(Int)= 0.00011842 Iteration 2 RMS(Cart)= 0.00010550 RMS(Int)= 0.00003350 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89361 0.00005 -0.00021 0.00039 0.00017 2.89378 R2 2.89658 0.00021 -0.00063 0.00059 -0.00004 2.89654 R3 2.06702 0.00020 0.00011 0.00056 0.00068 2.06769 R4 2.06313 0.00019 0.00017 0.00048 0.00065 2.06378 R5 2.89338 0.00006 -0.00019 0.00050 0.00031 2.89368 R6 2.07027 0.00024 0.00018 0.00073 0.00091 2.07118 R7 2.06363 0.00028 0.00014 0.00084 0.00098 2.06461 R8 2.89599 0.00036 -0.00026 0.00148 0.00121 2.89720 R9 2.06671 0.00024 0.00013 0.00071 0.00084 2.06755 R10 2.06309 0.00020 0.00017 0.00053 0.00069 2.06379 R11 2.87349 -0.00027 -0.00114 -0.00178 -0.00291 2.87058 R12 2.06847 0.00007 0.00043 0.00025 0.00067 2.06914 R13 2.06576 0.00018 0.00051 0.00046 0.00097 2.06673 R14 2.87156 0.00025 -0.00155 0.00036 -0.00118 2.87038 R15 3.03669 0.00190 0.01303 0.01086 0.02389 3.06058 R16 2.85556 -0.00026 -0.00065 -0.00178 -0.00242 2.85314 R17 2.06599 0.00022 0.00016 0.00055 0.00071 2.06669 R18 2.06872 0.00000 0.00058 -0.00002 0.00056 2.06929 R19 1.84036 0.00138 -0.00065 0.00327 0.00262 1.84298 R20 1.84059 0.00133 -0.00070 0.00308 0.00238 1.84297 R21 2.06040 0.00038 -0.00021 0.00116 0.00095 2.06135 R22 2.06018 0.00037 0.00003 0.00117 0.00120 2.06139 R23 2.06223 0.00009 0.00047 0.00025 0.00072 2.06295 A1 1.94744 -0.00001 -0.00028 -0.00032 -0.00060 1.94684 A2 1.91434 0.00008 0.00035 -0.00033 0.00002 1.91435 A3 1.93052 -0.00015 -0.00060 -0.00035 -0.00096 1.92956 A4 1.91968 -0.00012 -0.00028 -0.00218 -0.00245 1.91722 A5 1.89180 0.00016 0.00028 0.00241 0.00269 1.89449 A6 1.85787 0.00004 0.00056 0.00083 0.00139 1.85926 A7 1.94049 -0.00004 0.00049 -0.00066 -0.00017 1.94032 A8 1.91026 -0.00004 0.00001 -0.00013 -0.00013 1.91014 A9 1.91870 0.00007 -0.00001 0.00061 0.00060 1.91930 A10 1.91044 0.00004 -0.00010 0.00007 -0.00003 1.91041 A11 1.91883 -0.00002 -0.00028 0.00024 -0.00003 1.91880 A12 1.86351 -0.00001 -0.00014 -0.00011 -0.00025 1.86326 A13 1.94941 0.00001 0.00003 -0.00035 -0.00033 1.94908 A14 1.91426 0.00002 -0.00003 -0.00043 -0.00045 1.91381 A15 1.93008 -0.00011 -0.00022 -0.00034 -0.00056 1.92952 A16 1.91603 -0.00005 0.00025 -0.00009 0.00017 1.91619 A17 1.89255 0.00014 -0.00003 0.00144 0.00142 1.89397 A18 1.85924 -0.00000 -0.00001 -0.00021 -0.00021 1.85903 A19 1.99623 0.00008 0.00037 0.00013 0.00050 1.99673 A20 1.91591 0.00002 -0.00028 -0.00064 -0.00092 1.91499 A21 1.94660 -0.00015 -0.00020 -0.00010 -0.00031 1.94629 A22 1.83185 -0.00006 0.00012 -0.00205 -0.00193 1.82993 A23 1.91892 0.00004 0.00138 0.00180 0.00317 1.92209 A24 1.84480 0.00007 -0.00154 0.00077 -0.00076 1.84404 A25 1.98324 -0.00011 0.00089 0.00193 0.00280 1.98605 A26 1.80259 0.00026 -0.00077 0.00013 -0.00064 1.80195 A27 1.99790 -0.00004 0.00105 0.00110 0.00210 2.00000 A28 1.80318 0.00015 -0.00243 -0.00002 -0.00244 1.80074 A29 1.99317 0.00029 0.00047 0.00490 0.00533 1.99850 A30 1.85544 -0.00058 0.00013 -0.01007 -0.00992 1.84552 A31 1.99835 0.00002 0.00012 -0.00160 -0.00147 1.99688 A32 1.95122 -0.00022 -0.00010 -0.00248 -0.00258 1.94863 A33 1.91375 -0.00004 0.00041 0.00022 0.00063 1.91438 A34 1.91813 0.00010 -0.00021 0.00152 0.00130 1.91943 A35 1.82953 0.00007 0.00079 0.00087 0.00165 1.83118 A36 1.84249 0.00010 -0.00105 0.00199 0.00094 1.84343 A37 1.97522 -0.00073 -0.00094 -0.00989 -0.01098 1.96425 A38 1.97687 -0.00097 -0.00051 -0.01170 -0.01237 1.96451 A39 1.88408 0.00055 -0.00236 -0.00437 -0.00700 1.87708 A40 1.95158 -0.00028 0.00111 -0.00213 -0.00102 1.95057 A41 1.94856 0.00021 0.00073 0.00118 0.00191 1.95047 A42 1.88530 -0.00001 -0.00068 -0.00002 -0.00070 1.88460 A43 1.91316 -0.00010 -0.00003 -0.00175 -0.00178 1.91138 A44 1.87934 0.00025 -0.00020 0.00314 0.00294 1.88229 A45 1.88309 -0.00006 -0.00106 -0.00023 -0.00130 1.88180 D1 -0.96610 0.00003 0.00017 -0.00325 -0.00308 -0.96918 D2 1.14658 0.00003 0.00037 -0.00367 -0.00331 1.14328 D3 -3.09503 0.00003 0.00020 -0.00354 -0.00333 -3.09836 D4 1.16556 -0.00007 -0.00013 -0.00645 -0.00658 1.15898 D5 -3.00494 -0.00007 0.00007 -0.00687 -0.00681 -3.01175 D6 -0.96337 -0.00007 -0.00010 -0.00674 -0.00683 -0.97020 D7 -3.07354 -0.00007 0.00041 -0.00584 -0.00543 -3.07897 D8 -0.96086 -0.00007 0.00061 -0.00627 -0.00566 -0.96652 D9 1.08072 -0.00006 0.00044 -0.00613 -0.00569 1.07503 D10 0.88160 0.00011 -0.00017 0.00165 0.00148 0.88308 D11 3.07738 0.00007 -0.00044 0.00031 -0.00013 3.07725 D12 -1.16860 0.00004 -0.00154 0.00141 -0.00013 -1.16872 D13 -1.24698 0.00009 -0.00023 0.00379 0.00356 -1.24342 D14 0.94880 0.00006 -0.00050 0.00245 0.00196 0.95075 D15 2.98601 0.00002 -0.00160 0.00356 0.00196 2.98796 D16 3.01151 0.00002 -0.00091 0.00262 0.00171 3.01323 D17 -1.07589 -0.00001 -0.00118 0.00129 0.00011 -1.07579 D18 0.96132 -0.00005 -0.00228 0.00239 0.00011 0.96143 D19 0.96725 -0.00010 -0.00108 0.00085 -0.00024 0.96702 D20 -1.16105 -0.00005 -0.00140 0.00149 0.00009 -1.16096 D21 3.07667 0.00001 -0.00125 0.00221 0.00096 3.07763 D22 -1.14532 -0.00005 -0.00134 0.00139 0.00005 -1.14528 D23 3.00956 -0.00001 -0.00166 0.00203 0.00037 3.00993 D24 0.96410 0.00005 -0.00151 0.00275 0.00124 0.96534 D25 3.09611 -0.00005 -0.00095 0.00135 0.00039 3.09650 D26 0.96781 -0.00001 -0.00128 0.00199 0.00072 0.96852 D27 -1.07766 0.00006 -0.00112 0.00271 0.00158 -1.07607 D28 -0.88144 -0.00004 0.00203 0.00194 0.00397 -0.87748 D29 1.17187 -0.00005 0.00222 -0.00103 0.00119 1.17306 D30 -3.07268 -0.00004 0.00003 -0.00053 -0.00050 -3.07318 D31 1.24584 -0.00005 0.00219 0.00110 0.00328 1.24913 D32 -2.98403 -0.00006 0.00238 -0.00187 0.00051 -2.98352 D33 -0.94539 -0.00005 0.00019 -0.00138 -0.00119 -0.94658 D34 -3.01258 -0.00001 0.00231 0.00162 0.00392 -3.00866 D35 -0.95927 -0.00001 0.00250 -0.00135 0.00115 -0.95812 D36 1.07937 -0.00000 0.00031 -0.00086 -0.00055 1.07882 D37 0.78584 0.00008 -0.00143 -0.00201 -0.00343 0.78240 D38 -1.15490 -0.00020 0.00148 -0.00288 -0.00140 -1.15631 D39 3.11915 0.00036 0.00129 0.00857 0.00986 3.12901 D40 -1.31491 0.00005 -0.00137 0.00010 -0.00127 -1.31618 D41 3.02754 -0.00023 0.00153 -0.00077 0.00076 3.02829 D42 1.01841 0.00033 0.00134 0.01068 0.01202 1.03043 D43 2.99151 -0.00002 -0.00027 -0.00055 -0.00082 2.99070 D44 1.05077 -0.00030 0.00263 -0.00142 0.00121 1.05199 D45 -0.95835 0.00026 0.00245 0.01003 0.01248 -0.94588 D46 -0.78677 -0.00014 0.00049 0.00048 0.00097 -0.78580 D47 -2.99970 0.00006 0.00070 0.00383 0.00454 -2.99516 D48 1.31092 -0.00013 0.00161 0.00043 0.00204 1.31296 D49 1.15361 0.00021 -0.00140 0.00144 0.00004 1.15365 D50 -1.05933 0.00040 -0.00119 0.00480 0.00361 -1.05572 D51 -3.03189 0.00021 -0.00029 0.00139 0.00111 -3.03078 D52 -3.12232 -0.00026 -0.00250 -0.00828 -0.01079 -3.13310 D53 0.94794 -0.00006 -0.00229 -0.00493 -0.00722 0.94072 D54 -1.02463 -0.00025 -0.00138 -0.00833 -0.00972 -1.03435 D55 3.06308 0.00036 0.02503 0.01325 0.03821 3.10129 D56 -1.06821 -0.00025 0.02066 -0.00981 0.01093 -1.05729 D57 0.99265 0.00032 0.02534 0.01107 0.03634 1.02899 D58 -3.13864 -0.00029 0.02097 -0.01199 0.00906 -3.12958 D59 -1.11119 0.00017 0.02591 0.01003 0.03586 -1.07533 D60 1.04070 -0.00044 0.02155 -0.01303 0.00858 1.04928 D61 0.89174 0.00008 -0.00593 0.00631 0.00037 0.89212 D62 3.04240 -0.00010 -0.00461 0.00333 -0.00129 3.04111 D63 -1.17311 -0.00006 -0.00591 0.00372 -0.00220 -1.17531 D64 -3.06276 0.00017 -0.00299 0.01555 0.01258 -3.05018 D65 -0.91210 -0.00002 -0.00168 0.01257 0.01091 -0.90119 D66 1.15558 0.00003 -0.00297 0.01296 0.01000 1.16558 D67 -1.08636 0.00015 -0.00561 0.01185 0.00623 -1.08013 D68 1.06430 -0.00004 -0.00430 0.00886 0.00456 1.06886 D69 3.13198 0.00000 -0.00559 0.00925 0.00365 3.13563 Item Value Threshold Converged? Maximum Force 0.001900 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.042827 0.001800 NO RMS Displacement 0.007306 0.001200 NO Predicted change in Energy=-6.395684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029177 -0.002920 0.012911 2 6 0 -0.001543 0.008138 1.543946 3 6 0 1.435877 -0.014159 2.071312 4 6 0 2.267277 1.139384 1.498065 5 6 0 2.195578 1.274157 -0.013290 6 6 0 0.788789 1.153288 -0.573216 7 1 0 0.823863 1.109653 -1.665429 8 1 0 0.306342 2.106127 -0.331534 9 8 0 2.920055 -0.074859 -0.540893 10 1 0 2.916932 -0.144983 -1.513625 11 1 0 3.846613 -0.142470 -0.244173 12 6 0 2.999225 2.419428 -0.580784 13 1 0 4.028013 2.410220 -0.218299 14 1 0 2.997162 2.413336 -1.671603 15 1 0 2.536644 3.351647 -0.251047 16 1 0 1.891005 2.092901 1.882938 17 1 0 3.310364 1.081476 1.821676 18 1 0 1.905350 -0.969862 1.819748 19 1 0 1.445714 0.059264 3.160906 20 1 0 -0.511433 0.905987 1.911560 21 1 0 -0.554604 -0.849875 1.933294 22 1 0 0.359153 -0.957094 -0.355836 23 1 0 -1.055159 0.077083 -0.352678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531324 0.000000 3 C 2.526564 1.531270 0.000000 4 C 2.963823 2.535620 1.533135 0.000000 5 C 2.565375 2.975757 2.565633 1.519045 0.000000 6 C 1.532785 2.533449 2.962294 2.544862 1.518941 7 H 2.186852 3.492093 3.949778 3.477358 2.153654 8 H 2.163167 2.830861 3.397813 2.850840 2.088700 9 O 3.001640 3.590150 3.005010 2.461271 1.619590 10 H 3.321152 4.229620 3.881033 3.337953 2.187536 11 H 3.886814 4.245981 3.345084 2.678217 2.187705 12 C 3.923196 4.396977 3.924286 2.548700 1.509816 13 H 4.726256 5.011270 4.223636 2.767873 2.165753 14 H 4.223105 5.011683 4.726496 3.493205 2.165703 15 H 4.231576 4.565462 4.234819 2.833030 2.118684 16 H 3.402436 2.835999 2.163869 1.094944 2.087771 17 H 3.949694 3.492552 2.185506 1.093667 2.155684 18 H 2.818161 2.160738 1.094101 2.164114 2.912023 19 H 3.476930 2.170651 1.092109 2.146315 3.480486 20 H 2.159526 1.096021 2.159677 2.818986 3.341931 21 H 2.163626 1.092545 2.163212 3.479884 3.982989 22 H 1.094177 2.161237 2.817714 3.387198 2.910030 23 H 1.092105 2.170724 3.476969 3.948710 3.480727 6 7 8 9 10 6 C 0.000000 7 H 1.093647 0.000000 8 H 1.095019 1.743578 0.000000 9 O 2.460017 2.657380 3.410575 0.000000 10 H 2.664371 2.445014 3.644176 0.975261 0.000000 11 H 3.337297 3.567183 4.194919 0.975256 1.573475 12 C 2.547391 2.761190 2.722481 2.495862 2.730050 13 H 3.492623 3.748631 3.735790 2.739937 3.072692 14 H 2.769673 2.534336 3.021701 2.734147 2.564448 15 H 2.826937 3.156047 2.555787 3.460051 3.736997 16 H 2.851394 3.833599 2.723090 3.410731 4.194913 17 H 3.478363 4.282918 3.835410 2.659170 3.575364 18 H 3.388325 4.200054 4.080018 2.720897 3.579818 19 H 3.946150 4.978305 4.205348 3.986852 4.904839 20 H 2.815288 3.823525 2.672183 4.330322 4.958842 21 H 3.478500 4.323278 3.822123 4.335379 4.942640 22 H 2.164614 2.490468 3.063772 2.714922 2.922710 23 H 2.146391 2.514008 2.443594 3.982566 4.144226 11 12 13 14 15 11 H 0.000000 12 C 2.719319 0.000000 13 H 2.559258 1.090817 0.000000 14 H 3.048158 1.090839 1.781784 0.000000 15 H 3.731610 1.091668 1.763954 1.763656 0.000000 16 H 3.653202 2.721157 3.013750 3.736446 2.560310 17 H 2.460354 2.767442 2.538125 3.751659 3.169937 18 H 2.951754 4.294927 4.481550 4.982731 4.833442 19 H 4.171280 4.688711 4.859454 5.594800 4.865320 20 H 4.973833 4.563661 5.235034 5.236545 4.466419 21 H 4.961099 5.444138 6.021458 6.021535 5.655082 22 H 3.583080 4.292026 4.981792 4.477738 4.828840 23 H 4.907886 4.687925 5.594660 4.859933 4.861496 16 17 18 19 20 16 H 0.000000 17 H 1.743936 0.000000 18 H 3.063448 2.486374 0.000000 19 H 2.442778 2.513041 1.751876 0.000000 20 H 2.679793 3.826879 3.060731 2.471483 0.000000 21 H 3.826679 4.322101 2.465494 2.516910 1.756528 22 H 4.081807 4.196066 2.669092 3.818517 3.061058 23 H 4.212053 4.979398 3.818394 4.312766 2.471739 21 22 23 21 H 0.000000 22 H 2.467097 0.000000 23 H 2.517037 1.752087 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 -1.341029 -1.263856 0.154680 2 6 0 -2.107221 -0.000763 -0.248433 3 6 0 -1.343382 1.262705 0.157752 4 6 0 0.077755 1.274666 -0.417335 5 6 0 0.867385 0.001612 -0.165704 6 6 0 0.078185 -1.270187 -0.424302 7 1 0 0.648557 -2.139368 -0.084794 8 1 0 0.031253 -1.355996 -1.514944 9 8 0 1.059834 -0.003908 1.442403 10 1 0 1.528715 -0.797846 1.760127 11 1 0 1.550560 0.775474 1.763147 12 6 0 2.261619 0.002185 -0.745063 13 1 0 2.819085 0.894265 -0.456433 14 1 0 2.821145 -0.887514 -0.453010 15 1 0 2.174351 -0.000315 -1.833234 16 1 0 0.034418 1.367082 -1.507511 17 1 0 0.643786 2.143521 -0.069761 18 1 0 -1.302077 1.332946 1.248815 19 1 0 -1.866287 2.155717 -0.191250 20 1 0 -2.263987 0.000248 -1.333184 21 1 0 -3.097563 -0.001925 0.212952 22 1 0 -1.297543 -1.336140 1.245600 23 1 0 -1.862959 -2.157046 -0.195311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9470293 1.6720258 1.4748428 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 430.7335762458 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= 1.37D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000613 -0.000849 -0.000123 Ang= -0.12 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= 6696108. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1462 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1484 257. Error on total polarization charges = 0.01071 SCF Done: E(RB3LYP) = -350.934702100 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000146897 -0.000157982 0.000117409 2 6 -0.000123549 -0.000073386 0.000104287 3 6 -0.000024792 -0.000168189 0.000102438 4 6 0.000143645 0.000211975 0.000076115 5 6 -0.000321629 0.000551959 0.000230458 6 6 0.000013281 0.000383558 -0.000356795 7 1 -0.000044617 -0.000124077 0.000142229 8 1 0.000142745 -0.000079611 0.000149012 9 8 0.000418472 -0.001385388 -0.000197937 10 1 -0.000213388 0.000283652 -0.000226695 11 1 0.000163643 0.000309714 0.000244289 12 6 -0.000001761 0.000231074 0.000062837 13 1 -0.000004684 0.000023094 0.000029814 14 1 -0.000049863 -0.000002496 0.000024715 15 1 0.000133499 0.000005202 -0.000039759 16 1 -0.000115360 -0.000042529 -0.000087738 17 1 -0.000155372 -0.000064949 -0.000186903 18 1 0.000006088 0.000056159 -0.000065860 19 1 0.000037277 -0.000020078 -0.000068100 20 1 0.000030728 -0.000042333 -0.000032754 21 1 0.000014517 0.000044970 -0.000020906 22 1 0.000003304 0.000075426 0.000031777 23 1 0.000094712 -0.000015765 -0.000031931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385388 RMS 0.000232289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903124 RMS 0.000118671 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= -8.25D-05 DEPred=-6.40D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 2.3218D+00 2.5106D-01 Trust test= 1.29D+00 RLast= 8.37D-02 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00285 0.00313 0.00433 0.00456 0.00564 Eigenvalues --- 0.01762 0.01812 0.02571 0.03284 0.03456 Eigenvalues --- 0.03649 0.04119 0.04747 0.04804 0.05018 Eigenvalues --- 0.05273 0.05366 0.05695 0.05817 0.06031 Eigenvalues --- 0.06584 0.08060 0.08070 0.08135 0.08193 Eigenvalues --- 0.08222 0.08526 0.08709 0.09053 0.11403 Eigenvalues --- 0.12102 0.12859 0.14216 0.15380 0.15915 Eigenvalues --- 0.16003 0.16090 0.16242 0.16995 0.17485 Eigenvalues --- 0.20196 0.27213 0.27665 0.27789 0.28759 Eigenvalues --- 0.28871 0.29104 0.29456 0.31853 0.31862 Eigenvalues --- 0.31917 0.31960 0.31988 0.32000 0.32025 Eigenvalues --- 0.32055 0.32113 0.32204 0.32218 0.32243 Eigenvalues --- 0.33854 0.39877 0.46784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.53957565D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39029 -0.36663 -0.02366 Iteration 1 RMS(Cart)= 0.00350026 RMS(Int)= 0.00003477 Iteration 2 RMS(Cart)= 0.00002598 RMS(Int)= 0.00002207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89378 -0.00000 0.00005 -0.00012 -0.00007 2.89371 R2 2.89654 0.00020 -0.00006 0.00090 0.00083 2.89738 R3 2.06769 -0.00008 0.00027 -0.00057 -0.00029 2.06740 R4 2.06378 -0.00008 0.00027 -0.00053 -0.00026 2.06352 R5 2.89368 0.00001 0.00010 -0.00021 -0.00011 2.89357 R6 2.07118 -0.00005 0.00037 -0.00044 -0.00007 2.07110 R7 2.06461 -0.00006 0.00039 -0.00052 -0.00013 2.06448 R8 2.89720 0.00011 0.00045 -0.00012 0.00034 2.89754 R9 2.06755 -0.00004 0.00034 -0.00044 -0.00010 2.06746 R10 2.06379 -0.00006 0.00028 -0.00048 -0.00020 2.06359 R11 2.87058 -0.00017 -0.00122 -0.00068 -0.00191 2.86867 R12 2.06914 -0.00002 0.00030 -0.00016 0.00014 2.06928 R13 2.06673 -0.00020 0.00042 -0.00103 -0.00061 2.06612 R14 2.87038 -0.00003 -0.00058 -0.00036 -0.00094 2.86944 R15 3.06058 0.00090 0.01033 0.00368 0.01401 3.07459 R16 2.85314 0.00020 -0.00100 0.00095 -0.00004 2.85309 R17 2.06669 -0.00014 0.00029 -0.00082 -0.00054 2.06616 R18 2.06929 -0.00010 0.00027 -0.00041 -0.00015 2.06914 R19 1.84298 0.00020 0.00097 -0.00048 0.00049 1.84347 R20 1.84297 0.00021 0.00087 -0.00041 0.00047 1.84343 R21 2.06135 0.00001 0.00035 -0.00038 -0.00003 2.06132 R22 2.06139 -0.00002 0.00047 -0.00045 0.00002 2.06140 R23 2.06295 -0.00008 0.00032 -0.00039 -0.00007 2.06288 A1 1.94684 0.00003 -0.00026 0.00094 0.00068 1.94752 A2 1.91435 0.00001 0.00003 -0.00042 -0.00039 1.91396 A3 1.92956 0.00000 -0.00042 0.00083 0.00041 1.92997 A4 1.91722 -0.00003 -0.00098 -0.00013 -0.00111 1.91611 A5 1.89449 -0.00002 0.00107 -0.00094 0.00013 1.89462 A6 1.85926 0.00000 0.00059 -0.00034 0.00025 1.85952 A7 1.94032 -0.00007 -0.00003 -0.00110 -0.00113 1.93918 A8 1.91014 0.00000 -0.00005 0.00007 0.00003 1.91016 A9 1.91930 0.00003 0.00023 0.00023 0.00047 1.91977 A10 1.91041 0.00001 -0.00002 0.00017 0.00016 1.91056 A11 1.91880 0.00004 -0.00003 0.00048 0.00045 1.91924 A12 1.86326 -0.00001 -0.00011 0.00020 0.00009 1.86335 A13 1.94908 -0.00001 -0.00013 -0.00066 -0.00080 1.94828 A14 1.91381 0.00004 -0.00018 0.00030 0.00013 1.91394 A15 1.92952 -0.00000 -0.00024 0.00073 0.00049 1.93002 A16 1.91619 -0.00003 0.00008 -0.00042 -0.00034 1.91585 A17 1.89397 0.00000 0.00055 -0.00041 0.00014 1.89411 A18 1.85903 0.00001 -0.00008 0.00051 0.00043 1.85946 A19 1.99673 0.00009 0.00022 0.00020 0.00043 1.99716 A20 1.91499 -0.00002 -0.00038 0.00011 -0.00027 1.91472 A21 1.94629 0.00001 -0.00013 0.00047 0.00033 1.94662 A22 1.82993 -0.00002 -0.00074 -0.00042 -0.00116 1.82876 A23 1.92209 -0.00013 0.00134 -0.00174 -0.00040 1.92169 A24 1.84404 0.00008 -0.00042 0.00146 0.00104 1.84508 A25 1.98605 -0.00005 0.00116 -0.00087 0.00028 1.98633 A26 1.80195 -0.00002 -0.00031 -0.00051 -0.00082 1.80113 A27 2.00000 0.00001 0.00090 -0.00055 0.00033 2.00033 A28 1.80074 0.00008 -0.00114 0.00096 -0.00018 1.80057 A29 1.99850 0.00003 0.00212 -0.00029 0.00181 2.00031 A30 1.84552 -0.00004 -0.00386 0.00172 -0.00213 1.84339 A31 1.99688 0.00001 -0.00056 0.00074 0.00018 1.99706 A32 1.94863 -0.00006 -0.00102 -0.00001 -0.00103 1.94761 A33 1.91438 0.00001 0.00028 -0.00021 0.00007 1.91445 A34 1.91943 0.00005 0.00049 0.00072 0.00121 1.92064 A35 1.83118 -0.00008 0.00071 -0.00248 -0.00178 1.82940 A36 1.84343 0.00008 0.00029 0.00112 0.00141 1.84484 A37 1.96425 -0.00043 -0.00436 -0.00255 -0.00700 1.95724 A38 1.96451 -0.00046 -0.00487 -0.00237 -0.00733 1.95717 A39 1.87708 0.00038 -0.00291 0.00173 -0.00136 1.87572 A40 1.95057 -0.00002 -0.00031 0.00032 0.00001 1.95057 A41 1.95047 -0.00008 0.00080 -0.00083 -0.00003 1.95044 A42 1.88460 0.00019 -0.00032 0.00130 0.00098 1.88558 A43 1.91138 0.00004 -0.00070 0.00080 0.00010 1.91148 A44 1.88229 -0.00008 0.00113 -0.00141 -0.00027 1.88201 A45 1.88180 -0.00004 -0.00059 -0.00022 -0.00081 1.88099 D1 -0.96918 0.00003 -0.00119 0.00093 -0.00025 -0.96943 D2 1.14328 -0.00000 -0.00126 0.00049 -0.00077 1.14251 D3 -3.09836 0.00000 -0.00129 0.00091 -0.00038 -3.09874 D4 1.15898 0.00002 -0.00258 0.00110 -0.00148 1.15751 D5 -3.01175 -0.00001 -0.00265 0.00066 -0.00199 -3.01375 D6 -0.97020 -0.00001 -0.00267 0.00107 -0.00160 -0.97180 D7 -3.07897 0.00003 -0.00209 0.00093 -0.00116 -3.08013 D8 -0.96652 0.00000 -0.00216 0.00048 -0.00168 -0.96820 D9 1.07503 0.00000 -0.00219 0.00090 -0.00128 1.07375 D10 0.88308 -0.00001 0.00056 -0.00230 -0.00174 0.88134 D11 3.07725 0.00002 -0.00008 -0.00072 -0.00081 3.07645 D12 -1.16872 0.00008 -0.00017 0.00052 0.00036 -1.16836 D13 -1.24342 -0.00002 0.00137 -0.00230 -0.00093 -1.24435 D14 0.95075 0.00001 0.00072 -0.00072 0.00000 0.95075 D15 2.98796 0.00007 0.00064 0.00052 0.00116 2.98913 D16 3.01323 0.00001 0.00060 -0.00129 -0.00069 3.01253 D17 -1.07579 0.00003 -0.00005 0.00029 0.00024 -1.07555 D18 0.96143 0.00009 -0.00013 0.00153 0.00140 0.96283 D19 0.96702 -0.00002 -0.00018 0.00189 0.00171 0.96873 D20 -1.16096 0.00000 -0.00007 0.00266 0.00259 -1.15837 D21 3.07763 -0.00003 0.00028 0.00142 0.00170 3.07933 D22 -1.14528 0.00001 -0.00008 0.00239 0.00231 -1.14297 D23 3.00993 0.00004 0.00002 0.00316 0.00318 3.01312 D24 0.96534 0.00000 0.00037 0.00192 0.00229 0.96763 D25 3.09650 -0.00000 0.00008 0.00177 0.00185 3.09835 D26 0.96852 0.00002 0.00018 0.00254 0.00272 0.97124 D27 -1.07607 -0.00001 0.00053 0.00130 0.00183 -1.07424 D28 -0.87748 -0.00008 0.00171 -0.00389 -0.00219 -0.87967 D29 1.17306 -0.00006 0.00064 -0.00422 -0.00359 1.16948 D30 -3.07318 0.00003 -0.00019 -0.00208 -0.00228 -3.07546 D31 1.24913 -0.00006 0.00145 -0.00425 -0.00280 1.24633 D32 -2.98352 -0.00005 0.00038 -0.00458 -0.00420 -2.98771 D33 -0.94658 0.00004 -0.00045 -0.00243 -0.00288 -0.94946 D34 -3.00866 -0.00007 0.00171 -0.00410 -0.00240 -3.01106 D35 -0.95812 -0.00005 0.00064 -0.00443 -0.00379 -0.96191 D36 1.07882 0.00004 -0.00019 -0.00229 -0.00248 1.07634 D37 0.78240 0.00004 -0.00145 0.00150 0.00004 0.78245 D38 -1.15631 -0.00002 -0.00043 0.00103 0.00059 -1.15572 D39 3.12901 0.00004 0.00395 -0.00047 0.00348 3.13249 D40 -1.31618 0.00004 -0.00060 0.00153 0.00093 -1.31525 D41 3.02829 -0.00002 0.00041 0.00107 0.00148 3.02977 D42 1.03043 0.00004 0.00480 -0.00043 0.00437 1.03480 D43 2.99070 0.00001 -0.00034 0.00084 0.00050 2.99120 D44 1.05199 -0.00005 0.00068 0.00037 0.00105 1.05303 D45 -0.94588 0.00001 0.00506 -0.00112 0.00393 -0.94194 D46 -0.78580 0.00003 0.00042 0.00188 0.00230 -0.78350 D47 -2.99516 0.00006 0.00182 0.00071 0.00254 -2.99263 D48 1.31296 -0.00001 0.00092 0.00036 0.00128 1.31424 D49 1.15365 0.00003 -0.00009 0.00146 0.00136 1.15501 D50 -1.05572 0.00006 0.00131 0.00029 0.00160 -1.05412 D51 -3.03078 -0.00001 0.00041 -0.00006 0.00035 -3.03043 D52 -3.13310 0.00004 -0.00440 0.00396 -0.00045 -3.13355 D53 0.94072 0.00007 -0.00299 0.00279 -0.00021 0.94050 D54 -1.03435 -0.00000 -0.00390 0.00244 -0.00146 -1.03581 D55 3.10129 0.00006 0.01685 0.00080 0.01760 3.11889 D56 -1.05729 -0.00010 0.00586 -0.00058 0.00533 -1.05196 D57 1.02899 0.00010 0.01614 0.00158 0.01768 1.04667 D58 -3.12958 -0.00006 0.00516 0.00020 0.00541 -3.12417 D59 -1.07533 0.00005 0.01600 0.00071 0.01665 -1.05867 D60 1.04928 -0.00011 0.00501 -0.00067 0.00438 1.05367 D61 0.89212 0.00002 -0.00031 0.00200 0.00169 0.89381 D62 3.04111 -0.00001 -0.00086 0.00266 0.00180 3.04291 D63 -1.17531 0.00001 -0.00131 0.00272 0.00140 -1.17390 D64 -3.05018 -0.00002 0.00468 -0.00024 0.00444 -3.04574 D65 -0.90119 -0.00005 0.00413 0.00042 0.00456 -0.89663 D66 1.16558 -0.00003 0.00367 0.00048 0.00416 1.16974 D67 -1.08013 0.00006 0.00200 0.00183 0.00382 -1.07631 D68 1.06886 0.00004 0.00145 0.00249 0.00393 1.07279 D69 3.13563 0.00006 0.00099 0.00255 0.00354 3.13916 Item Value Threshold Converged? Maximum Force 0.000903 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.024533 0.001800 NO RMS Displacement 0.003503 0.001200 NO Predicted change in Energy=-1.271137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030909 -0.002601 0.014457 2 6 0 -0.002534 0.008469 1.545442 3 6 0 1.435661 -0.015031 2.070474 4 6 0 2.265566 1.139744 1.497066 5 6 0 2.193557 1.275157 -0.013203 6 6 0 0.787437 1.153139 -0.573215 7 1 0 0.821568 1.107485 -1.665092 8 1 0 0.306032 2.106381 -0.331401 9 8 0 2.922205 -0.079738 -0.542793 10 1 0 2.929914 -0.136460 -1.516635 11 1 0 3.846856 -0.142867 -0.238425 12 6 0 2.999445 2.418632 -0.581078 13 1 0 4.028883 2.406055 -0.220593 14 1 0 2.995157 2.413691 -1.671906 15 1 0 2.540816 3.352387 -0.250291 16 1 0 1.887183 2.092748 1.881348 17 1 0 3.308595 1.083369 1.820039 18 1 0 1.904878 -0.970011 1.815926 19 1 0 1.447781 0.056625 3.160055 20 1 0 -0.511015 0.906976 1.913282 21 1 0 -0.556088 -0.848804 1.935527 22 1 0 0.357866 -0.956516 -0.354028 23 1 0 -1.056815 0.077036 -0.351011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531287 0.000000 3 C 2.525507 1.531213 0.000000 4 C 2.962580 2.535035 1.533312 0.000000 5 C 2.565478 2.976019 2.565288 1.518037 0.000000 6 C 1.533227 2.534370 2.962078 2.543837 1.518445 7 H 2.186297 3.492063 3.948621 3.476408 2.153881 8 H 2.163550 2.831782 3.397860 2.849114 2.086848 9 O 3.006220 3.594802 3.007185 2.465631 1.627002 10 H 3.335961 4.242237 3.887787 3.339529 2.189793 11 H 3.888533 4.245337 3.340841 2.675350 2.189730 12 C 3.924294 4.398051 3.924139 2.548101 1.509793 13 H 4.726393 5.011948 4.223204 2.768246 2.165725 14 H 4.223667 5.012242 4.726112 3.492511 2.165668 15 H 4.235541 4.568925 4.236369 2.832809 2.119359 16 H 3.399241 2.833387 2.163880 1.095017 2.086059 17 H 3.948638 3.492046 2.185654 1.093343 2.154268 18 H 2.815750 2.160742 1.094050 2.163986 2.910297 19 H 3.476323 2.170877 1.092002 2.146498 3.480025 20 H 2.159482 1.095981 2.159711 2.817236 3.340900 21 H 2.163881 1.092476 2.163435 3.479698 3.983629 22 H 1.094021 2.160803 2.815359 3.385288 2.909689 23 H 1.091967 2.170886 3.476277 3.947525 3.480592 6 7 8 9 10 6 C 0.000000 7 H 1.093364 0.000000 8 H 1.094940 1.744219 0.000000 9 O 2.465390 2.661152 3.415869 0.000000 10 H 2.672699 2.452461 3.649640 0.975523 0.000000 11 H 3.339426 3.570872 4.195855 0.975503 1.573101 12 C 2.548434 2.763574 2.722924 2.499857 2.721874 13 H 3.493009 3.749631 3.736536 2.740022 3.058078 14 H 2.769502 2.535884 3.020395 2.738140 2.555707 15 H 2.831132 3.161812 2.559955 3.465617 3.731900 16 H 2.849067 3.831907 2.719647 3.415762 4.195587 17 H 3.476891 4.281591 3.832836 2.661784 3.572783 18 H 3.385917 4.196074 4.078175 2.718657 3.584895 19 H 3.946607 4.977800 4.206585 3.987933 4.909729 20 H 2.815891 3.823707 2.672965 4.335079 4.969214 21 H 3.479457 4.323130 3.823000 4.339591 4.957526 22 H 2.164075 2.488776 3.063418 2.716654 2.939316 23 H 2.146773 2.513355 2.444580 3.986722 4.159119 11 12 13 14 15 11 H 0.000000 12 C 2.719705 0.000000 13 H 2.555476 1.090803 0.000000 14 H 3.052254 1.090847 1.781842 0.000000 15 H 3.731311 1.091631 1.763738 1.763112 0.000000 16 H 3.651264 2.721557 3.017150 3.735803 2.560822 17 H 2.455739 2.764755 2.536236 3.749891 3.166101 18 H 2.945471 4.292623 4.478463 4.980273 4.832887 19 H 4.164736 4.688584 4.859083 5.594460 4.866953 20 H 4.972228 4.564019 5.235584 5.236125 4.469313 21 H 4.960880 5.445297 6.022036 6.022357 5.658500 22 H 3.584473 4.291983 4.980066 4.477768 4.831426 23 H 4.909890 4.689269 5.595146 4.860370 4.866314 16 17 18 19 20 16 H 0.000000 17 H 1.744425 0.000000 18 H 3.063509 2.487329 0.000000 19 H 2.444170 2.512464 1.752028 0.000000 20 H 2.675524 3.824818 3.060898 2.472736 0.000000 21 H 3.824295 4.322314 2.466850 2.516895 1.756499 22 H 4.078447 4.194580 2.664983 3.816170 3.060760 23 H 4.208758 4.978249 3.816222 4.312888 2.472594 21 22 23 21 H 0.000000 22 H 2.467585 0.000000 23 H 2.517174 1.752016 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 -1.342534 -1.262819 0.156624 2 6 0 -2.108399 0.000074 -0.247593 3 6 0 -1.342713 1.262687 0.157557 4 6 0 0.077360 1.272435 -0.420667 5 6 0 0.866572 0.000405 -0.168638 6 6 0 0.076927 -1.271401 -0.422893 7 1 0 0.645765 -2.140340 -0.081113 8 1 0 0.029692 -1.358387 -1.513350 9 8 0 1.062158 -0.001520 1.446564 10 1 0 1.545750 -0.789650 1.757427 11 1 0 1.550010 0.783444 1.758712 12 6 0 2.261210 0.000763 -0.746961 13 1 0 2.819107 0.892027 -0.456702 14 1 0 2.819818 -0.889814 -0.455796 15 1 0 2.175809 -0.000471 -1.835246 16 1 0 0.031412 1.361259 -1.511108 17 1 0 0.644865 2.141249 -0.076427 18 1 0 -1.298554 1.332237 1.248500 19 1 0 -1.864983 2.156493 -0.190028 20 1 0 -2.265116 0.000223 -1.332312 21 1 0 -3.098656 0.000171 0.213812 22 1 0 -1.297591 -1.332745 1.247483 23 1 0 -1.865138 -2.156395 -0.190937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9442794 1.6696700 1.4744671 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 430.5750226366 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= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000826 -0.000399 0.000137 Ang= 0.11 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= 6651363. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 1475 101. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1468 521. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.934716359 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000005844 -0.000067066 0.000084514 2 6 -0.000026252 -0.000005721 0.000008382 3 6 -0.000020227 -0.000027714 0.000042327 4 6 0.000075332 -0.000037047 0.000186124 5 6 -0.000171349 0.000192589 -0.000019971 6 6 0.000039191 0.000024287 -0.000180332 7 1 -0.000052257 -0.000044416 0.000034990 8 1 0.000026056 0.000010857 0.000053805 9 8 0.000199517 -0.000104863 -0.000114334 10 1 -0.000088431 0.000045099 0.000036831 11 1 -0.000044758 0.000040345 0.000066301 12 6 0.000041830 -0.000004122 -0.000145870 13 1 -0.000014924 0.000048747 0.000045555 14 1 -0.000024794 0.000010467 0.000010315 15 1 0.000016105 -0.000033293 0.000057077 16 1 -0.000025550 -0.000039520 -0.000006081 17 1 -0.000019563 0.000004304 -0.000027174 18 1 -0.000001010 0.000014558 -0.000014876 19 1 0.000041167 -0.000007986 -0.000015815 20 1 0.000018081 -0.000034697 0.000009878 21 1 0.000009289 -0.000001559 -0.000040955 22 1 0.000004347 -0.000005985 -0.000011215 23 1 0.000024045 0.000022737 -0.000059477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199517 RMS 0.000065781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148378 RMS 0.000027061 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= -1.43D-05 DEPred=-1.27D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 2.3218D+00 1.2165D-01 Trust test= 1.12D+00 RLast= 4.06D-02 DXMaxT set to 1.38D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00275 0.00310 0.00433 0.00454 0.00563 Eigenvalues --- 0.01757 0.01808 0.02520 0.03395 0.03457 Eigenvalues --- 0.03644 0.04121 0.04747 0.04798 0.04973 Eigenvalues --- 0.05282 0.05369 0.05693 0.05828 0.06031 Eigenvalues --- 0.06563 0.07945 0.08053 0.08121 0.08183 Eigenvalues --- 0.08229 0.08531 0.08682 0.08977 0.11547 Eigenvalues --- 0.12083 0.12777 0.14189 0.15399 0.15898 Eigenvalues --- 0.16011 0.16095 0.16123 0.16958 0.17340 Eigenvalues --- 0.20203 0.27193 0.27712 0.27827 0.28690 Eigenvalues --- 0.28896 0.29179 0.29486 0.31854 0.31862 Eigenvalues --- 0.31920 0.31967 0.31998 0.32004 0.32024 Eigenvalues --- 0.32058 0.32106 0.32192 0.32218 0.32243 Eigenvalues --- 0.33575 0.39878 0.47288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.08045864D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15934 -0.15262 -0.01489 0.00818 Iteration 1 RMS(Cart)= 0.00062342 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89371 0.00002 -0.00000 0.00003 0.00002 2.89374 R2 2.89738 0.00002 0.00015 -0.00004 0.00011 2.89749 R3 2.06740 0.00000 -0.00005 0.00006 0.00001 2.06741 R4 2.06352 0.00000 -0.00004 0.00006 0.00002 2.06354 R5 2.89357 0.00003 -0.00001 0.00008 0.00007 2.89364 R6 2.07110 -0.00002 -0.00001 -0.00004 -0.00005 2.07106 R7 2.06448 -0.00002 -0.00002 -0.00005 -0.00006 2.06442 R8 2.89754 0.00002 0.00007 -0.00004 0.00003 2.89757 R9 2.06746 -0.00002 -0.00001 -0.00003 -0.00005 2.06741 R10 2.06359 -0.00001 -0.00003 0.00001 -0.00003 2.06356 R11 2.86867 0.00015 -0.00029 0.00067 0.00038 2.86905 R12 2.06928 -0.00003 0.00002 -0.00006 -0.00004 2.06924 R13 2.06612 -0.00003 -0.00010 0.00003 -0.00008 2.06604 R14 2.86944 -0.00001 -0.00012 -0.00006 -0.00018 2.86927 R15 3.07459 0.00007 0.00204 -0.00001 0.00204 3.07663 R16 2.85309 0.00003 -0.00001 0.00004 0.00004 2.85313 R17 2.06616 -0.00003 -0.00008 -0.00003 -0.00012 2.06604 R18 2.06914 0.00001 -0.00004 0.00011 0.00007 2.06921 R19 1.84347 -0.00004 0.00011 -0.00019 -0.00007 1.84340 R20 1.84343 -0.00003 0.00011 -0.00014 -0.00003 1.84340 R21 2.06132 0.00001 0.00001 0.00001 0.00002 2.06134 R22 2.06140 -0.00000 0.00001 -0.00000 0.00001 2.06141 R23 2.06288 -0.00003 -0.00002 -0.00005 -0.00007 2.06282 A1 1.94752 0.00003 0.00011 0.00018 0.00029 1.94781 A2 1.91396 -0.00001 -0.00007 0.00005 -0.00002 1.91394 A3 1.92997 0.00003 0.00008 0.00035 0.00043 1.93040 A4 1.91611 -0.00000 -0.00019 0.00006 -0.00013 1.91598 A5 1.89462 -0.00006 0.00003 -0.00062 -0.00059 1.89403 A6 1.85952 0.00000 0.00003 -0.00004 -0.00000 1.85951 A7 1.93918 0.00001 -0.00019 0.00003 -0.00016 1.93902 A8 1.91016 0.00002 0.00000 0.00026 0.00026 1.91042 A9 1.91977 -0.00003 0.00008 -0.00034 -0.00026 1.91951 A10 1.91056 -0.00002 0.00003 -0.00007 -0.00004 1.91052 A11 1.91924 0.00002 0.00008 0.00009 0.00017 1.91941 A12 1.86335 0.00000 0.00002 0.00003 0.00005 1.86339 A13 1.94828 -0.00001 -0.00013 -0.00011 -0.00024 1.94804 A14 1.91394 -0.00000 0.00002 -0.00009 -0.00007 1.91387 A15 1.93002 0.00003 0.00008 0.00035 0.00044 1.93045 A16 1.91585 0.00000 -0.00006 -0.00000 -0.00006 1.91579 A17 1.89411 -0.00002 0.00003 -0.00014 -0.00011 1.89400 A18 1.85946 -0.00000 0.00007 -0.00000 0.00006 1.85952 A19 1.99716 -0.00001 0.00006 -0.00007 -0.00000 1.99715 A20 1.91472 -0.00001 -0.00004 -0.00024 -0.00029 1.91444 A21 1.94662 0.00002 0.00006 0.00017 0.00022 1.94684 A22 1.82876 0.00001 -0.00020 0.00010 -0.00010 1.82866 A23 1.92169 -0.00002 -0.00008 0.00006 -0.00002 1.92167 A24 1.84508 0.00001 0.00020 -0.00003 0.00018 1.84526 A25 1.98633 0.00001 0.00004 0.00032 0.00036 1.98669 A26 1.80113 -0.00003 -0.00011 -0.00040 -0.00051 1.80062 A27 2.00033 0.00004 0.00004 0.00037 0.00040 2.00073 A28 1.80057 0.00002 0.00002 -0.00020 -0.00018 1.80039 A29 2.00031 -0.00002 0.00031 -0.00004 0.00027 2.00058 A30 1.84339 -0.00002 -0.00041 -0.00024 -0.00065 1.84274 A31 1.99706 -0.00001 0.00002 -0.00003 -0.00002 1.99704 A32 1.94761 -0.00004 -0.00018 -0.00028 -0.00046 1.94715 A33 1.91445 0.00001 0.00000 -0.00001 -0.00001 1.91444 A34 1.92064 0.00005 0.00021 0.00050 0.00071 1.92135 A35 1.82940 -0.00003 -0.00029 -0.00031 -0.00061 1.82879 A36 1.84484 0.00002 0.00026 0.00014 0.00040 1.84524 A37 1.95724 -0.00007 -0.00116 0.00028 -0.00089 1.95635 A38 1.95717 -0.00006 -0.00124 0.00042 -0.00082 1.95635 A39 1.87572 0.00009 -0.00020 0.00086 0.00065 1.87637 A40 1.95057 0.00001 -0.00004 0.00014 0.00011 1.95068 A41 1.95044 -0.00000 -0.00001 0.00024 0.00022 1.95067 A42 1.88558 -0.00004 0.00017 -0.00062 -0.00045 1.88512 A43 1.91148 0.00002 0.00000 0.00038 0.00038 1.91186 A44 1.88201 -0.00002 -0.00002 -0.00046 -0.00048 1.88153 A45 1.88099 0.00003 -0.00011 0.00029 0.00018 1.88117 D1 -0.96943 -0.00000 -0.00007 -0.00019 -0.00025 -0.96968 D2 1.14251 -0.00001 -0.00015 -0.00008 -0.00023 1.14227 D3 -3.09874 -0.00002 -0.00009 -0.00009 -0.00018 -3.09891 D4 1.15751 0.00001 -0.00028 0.00004 -0.00024 1.15727 D5 -3.01375 -0.00000 -0.00037 0.00015 -0.00022 -3.01396 D6 -0.97180 -0.00000 -0.00030 0.00014 -0.00016 -0.97196 D7 -3.08013 0.00003 -0.00023 0.00023 0.00000 -3.08013 D8 -0.96820 0.00002 -0.00032 0.00034 0.00002 -0.96818 D9 1.07375 0.00001 -0.00025 0.00033 0.00008 1.07382 D10 0.88134 -0.00002 -0.00026 -0.00047 -0.00073 0.88061 D11 3.07645 0.00001 -0.00012 -0.00004 -0.00015 3.07629 D12 -1.16836 0.00002 0.00010 -0.00004 0.00006 -1.16831 D13 -1.24435 -0.00003 -0.00012 -0.00069 -0.00081 -1.24516 D14 0.95075 0.00000 0.00003 -0.00026 -0.00023 0.95052 D15 2.98913 0.00001 0.00024 -0.00026 -0.00002 2.98911 D16 3.01253 -0.00000 -0.00007 -0.00033 -0.00040 3.01213 D17 -1.07555 0.00003 0.00007 0.00010 0.00017 -1.07537 D18 0.96283 0.00004 0.00028 0.00010 0.00039 0.96321 D19 0.96873 0.00001 0.00030 0.00032 0.00062 0.96935 D20 -1.15837 0.00002 0.00045 0.00046 0.00091 -1.15746 D21 3.07933 0.00000 0.00031 0.00031 0.00062 3.07994 D22 -1.14297 -0.00000 0.00040 0.00002 0.00042 -1.14255 D23 3.01312 0.00000 0.00055 0.00016 0.00071 3.01383 D24 0.96763 -0.00001 0.00041 0.00000 0.00042 0.96805 D25 3.09835 -0.00000 0.00032 -0.00003 0.00029 3.09863 D26 0.97124 0.00000 0.00047 0.00011 0.00058 0.97182 D27 -1.07424 -0.00001 0.00033 -0.00005 0.00029 -1.07396 D28 -0.87967 0.00000 -0.00038 0.00013 -0.00025 -0.87992 D29 1.16948 0.00000 -0.00062 0.00005 -0.00058 1.16890 D30 -3.07546 0.00001 -0.00037 -0.00004 -0.00040 -3.07586 D31 1.24633 -0.00001 -0.00048 -0.00006 -0.00054 1.24579 D32 -2.98771 -0.00001 -0.00073 -0.00014 -0.00087 -2.98858 D33 -0.94946 0.00001 -0.00047 -0.00023 -0.00070 -0.95016 D34 -3.01106 -0.00002 -0.00042 -0.00015 -0.00057 -3.01162 D35 -0.96191 -0.00002 -0.00066 -0.00023 -0.00089 -0.96280 D36 1.07634 -0.00000 -0.00041 -0.00031 -0.00072 1.07562 D37 0.78245 -0.00001 0.00002 -0.00052 -0.00050 0.78195 D38 -1.15572 -0.00001 0.00005 -0.00020 -0.00015 -1.15587 D39 3.13249 0.00001 0.00059 0.00016 0.00075 3.13324 D40 -1.31525 0.00001 0.00018 -0.00025 -0.00007 -1.31533 D41 3.02977 -0.00000 0.00020 0.00007 0.00027 3.03004 D42 1.03480 0.00003 0.00074 0.00043 0.00117 1.03596 D43 2.99120 -0.00000 0.00008 -0.00030 -0.00022 2.99098 D44 1.05303 -0.00001 0.00010 0.00002 0.00013 1.05316 D45 -0.94194 0.00002 0.00065 0.00038 0.00103 -0.94092 D46 -0.78350 0.00003 0.00036 0.00079 0.00115 -0.78235 D47 -2.99263 0.00005 0.00042 0.00077 0.00119 -2.99144 D48 1.31424 0.00002 0.00018 0.00054 0.00072 1.31496 D49 1.15501 0.00001 0.00026 0.00035 0.00060 1.15561 D50 -1.05412 0.00002 0.00031 0.00033 0.00064 -1.05348 D51 -3.03043 -0.00001 0.00007 0.00010 0.00017 -3.03027 D52 -3.13355 -0.00001 -0.00008 -0.00008 -0.00015 -3.13371 D53 0.94050 0.00001 -0.00002 -0.00010 -0.00012 0.94039 D54 -1.03581 -0.00002 -0.00026 -0.00032 -0.00059 -1.03640 D55 3.11889 -0.00002 0.00239 -0.00074 0.00165 3.12054 D56 -1.05196 0.00000 0.00037 0.00089 0.00126 -1.05070 D57 1.04667 -0.00002 0.00238 -0.00085 0.00153 1.04820 D58 -3.12417 0.00000 0.00036 0.00077 0.00113 -3.12304 D59 -1.05867 -0.00000 0.00220 -0.00061 0.00159 -1.05709 D60 1.05367 0.00002 0.00018 0.00101 0.00119 1.05486 D61 0.89381 -0.00004 0.00043 -0.00058 -0.00016 0.89365 D62 3.04291 -0.00001 0.00040 0.00019 0.00059 3.04350 D63 -1.17390 0.00000 0.00037 0.00029 0.00066 -1.17324 D64 -3.04574 -0.00002 0.00087 0.00027 0.00114 -3.04460 D65 -0.89663 0.00002 0.00084 0.00104 0.00188 -0.89475 D66 1.16974 0.00003 0.00081 0.00114 0.00195 1.17169 D67 -1.07631 -0.00001 0.00080 -0.00014 0.00066 -1.07565 D68 1.07279 0.00002 0.00077 0.00063 0.00141 1.07420 D69 3.13916 0.00004 0.00074 0.00074 0.00147 3.14064 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002810 0.001800 NO RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-5.397215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031079 -0.002510 0.014694 2 6 0 -0.002638 0.008687 1.545690 3 6 0 1.435688 -0.015312 2.070445 4 6 0 2.265389 1.139735 1.497251 5 6 0 2.193134 1.275596 -0.013167 6 6 0 0.787313 1.152984 -0.573547 7 1 0 0.821055 1.106474 -1.665337 8 1 0 0.306083 2.106394 -0.331876 9 8 0 2.922678 -0.080089 -0.542819 10 1 0 2.931401 -0.135479 -1.516690 11 1 0 3.846871 -0.142778 -0.237028 12 6 0 2.999452 2.418570 -0.581493 13 1 0 4.029038 2.405591 -0.221415 14 1 0 2.994315 2.414105 -1.672323 15 1 0 2.541596 3.352330 -0.249768 16 1 0 1.886534 2.092434 1.881760 17 1 0 3.308449 1.083672 1.820046 18 1 0 1.904716 -0.970129 1.815048 19 1 0 1.448505 0.055787 3.160042 20 1 0 -0.510719 0.907307 1.913731 21 1 0 -0.556474 -0.848443 1.935592 22 1 0 0.357553 -0.956525 -0.353705 23 1 0 -1.056823 0.077466 -0.351185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531300 0.000000 3 C 2.525407 1.531249 0.000000 4 C 2.962510 2.534870 1.533327 0.000000 5 C 2.565435 2.975988 2.565465 1.518236 0.000000 6 C 1.533284 2.534680 2.962432 2.544227 1.518352 7 H 2.185974 3.492033 3.948702 3.476948 2.154267 8 H 2.163623 2.832125 3.398351 2.849388 2.086327 9 O 3.006912 3.595445 3.007405 2.466148 1.628081 10 H 3.337530 4.243529 3.888334 3.339698 2.190149 11 H 3.888642 4.244967 3.339833 2.674631 2.190148 12 C 3.924435 4.398294 3.924528 2.548616 1.509813 13 H 4.726442 5.012207 4.223608 2.768873 2.165826 14 H 4.223632 5.012322 4.726490 3.493072 2.165847 15 H 4.235983 4.569108 4.236442 2.832656 2.119017 16 H 3.398818 2.832651 2.163668 1.094995 2.086139 17 H 3.948611 3.492013 2.185795 1.093303 2.154398 18 H 2.815113 2.160702 1.094025 2.163933 2.910126 19 H 3.476460 2.171213 1.091989 2.146420 3.480181 20 H 2.159668 1.095956 2.159695 2.816781 3.340568 21 H 2.163675 1.092442 2.163562 3.479642 3.983660 22 H 1.094028 2.160803 2.815095 3.385289 2.909929 23 H 1.091977 2.171214 3.476422 3.947433 3.480229 6 7 8 9 10 6 C 0.000000 7 H 1.093301 0.000000 8 H 1.094979 1.744463 0.000000 9 O 2.466008 2.661728 3.416398 0.000000 10 H 2.673344 2.453183 3.649942 0.975484 0.000000 11 H 3.339632 3.571591 4.195826 0.975485 1.573427 12 C 2.548595 2.764367 2.722866 2.500138 2.720734 13 H 3.493109 3.750170 3.736592 2.739697 3.056073 14 H 2.769223 2.536338 3.019616 2.738962 2.555104 15 H 2.831867 3.163537 2.560589 3.465920 3.731200 16 H 2.849454 3.832656 2.719964 3.416436 4.195808 17 H 3.477099 4.282002 3.832874 2.662008 3.572436 18 H 3.385496 4.195197 4.077978 2.718079 3.584857 19 H 3.947240 4.978144 4.207565 3.987835 4.909927 20 H 2.816344 3.824005 2.673522 4.335643 4.970250 21 H 3.479547 4.322727 3.823149 4.340206 4.959016 22 H 2.164035 2.488207 3.063428 2.717309 2.941317 23 H 2.146397 2.512424 2.444265 3.987226 4.160490 11 12 13 14 15 11 H 0.000000 12 C 2.719795 0.000000 13 H 2.554920 1.090813 0.000000 14 H 3.053617 1.090851 1.782094 0.000000 15 H 3.730910 1.091596 1.763407 1.763203 0.000000 16 H 3.650803 2.722603 3.018565 3.736597 2.561222 17 H 2.454716 2.764927 2.536588 3.750383 3.165281 18 H 2.944060 4.292451 4.478327 4.980163 4.832467 19 H 4.163133 4.689059 4.859525 5.594904 4.867119 20 H 4.971623 4.564138 5.235752 5.235980 4.469395 21 H 4.960614 5.445521 6.022320 6.022406 5.658651 22 H 3.584848 4.292177 4.980073 4.477992 4.831881 23 H 4.909965 4.689049 5.594907 4.859733 4.866584 16 17 18 19 20 16 H 0.000000 17 H 1.744492 0.000000 18 H 3.063343 2.487687 0.000000 19 H 2.444137 2.512276 1.752039 0.000000 20 H 2.674391 3.824385 3.060855 2.473243 0.000000 21 H 3.823603 4.322504 2.467143 2.517310 1.756482 22 H 4.078141 4.194684 2.664092 3.815936 3.060888 23 H 4.208264 4.978181 3.815853 4.313450 2.473199 21 22 23 21 H 0.000000 22 H 2.467389 0.000000 23 H 2.517341 1.752028 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 -1.342581 -1.262769 0.157072 2 6 0 -2.108510 -0.000067 -0.247674 3 6 0 -1.342886 1.262638 0.157442 4 6 0 0.076987 1.272338 -0.421312 5 6 0 0.866446 0.000219 -0.169298 6 6 0 0.077035 -1.271889 -0.422209 7 1 0 0.645279 -2.140784 -0.079536 8 1 0 0.029966 -1.359341 -1.512675 9 8 0 1.062537 -0.000551 1.446930 10 1 0 1.547589 -0.787949 1.757250 11 1 0 1.549477 0.785477 1.757768 12 6 0 2.261342 0.000358 -0.747051 13 1 0 2.819324 0.891550 -0.456696 14 1 0 2.819663 -0.890544 -0.456313 15 1 0 2.175902 -0.000117 -1.835298 16 1 0 0.030313 1.360623 -1.511744 17 1 0 0.644701 2.141217 -0.077711 18 1 0 -1.298240 1.331837 1.248363 19 1 0 -1.865030 2.156672 -0.189704 20 1 0 -2.265107 0.000018 -1.332384 21 1 0 -3.098764 -0.000189 0.213658 22 1 0 -1.297706 -1.332255 1.247968 23 1 0 -1.864656 -2.156778 -0.190202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9437285 1.6693847 1.4742752 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 430.5445006441 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= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000220 -0.000043 -0.000037 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 1394 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1479 258. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.934717045 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000004642 -0.000014571 0.000039088 2 6 -0.000010408 -0.000018279 -0.000007624 3 6 -0.000003631 -0.000017676 -0.000017069 4 6 0.000008755 0.000005131 0.000046713 5 6 -0.000021759 0.000024991 -0.000046030 6 6 0.000030002 0.000014051 -0.000018934 7 1 -0.000002267 -0.000001316 0.000012122 8 1 -0.000005503 -0.000003923 0.000011953 9 8 0.000072773 0.000019762 -0.000028228 10 1 -0.000006464 0.000006489 0.000032603 11 1 -0.000033512 0.000005698 -0.000009047 12 6 -0.000001267 0.000001042 -0.000035382 13 1 -0.000016161 0.000021873 0.000019310 14 1 -0.000018619 0.000003599 0.000029184 15 1 -0.000008572 0.000015081 0.000031102 16 1 -0.000008728 -0.000008537 0.000002627 17 1 -0.000008151 0.000008202 -0.000023325 18 1 0.000004796 -0.000004655 -0.000001755 19 1 0.000008761 -0.000008924 -0.000012411 20 1 0.000004103 -0.000023636 -0.000000255 21 1 0.000008426 -0.000015636 -0.000012055 22 1 0.000004477 -0.000000155 -0.000003939 23 1 0.000007591 -0.000008612 -0.000008649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072773 RMS 0.000019547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037303 RMS 0.000008430 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= -6.87D-07 DEPred=-5.40D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.27D-03 DXMaxT set to 1.38D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00306 0.00432 0.00447 0.00568 Eigenvalues --- 0.01760 0.01813 0.02643 0.03313 0.03457 Eigenvalues --- 0.03644 0.04119 0.04687 0.04765 0.04918 Eigenvalues --- 0.05207 0.05372 0.05665 0.05739 0.06042 Eigenvalues --- 0.06509 0.07699 0.08051 0.08133 0.08180 Eigenvalues --- 0.08237 0.08543 0.08707 0.08894 0.11483 Eigenvalues --- 0.12100 0.12560 0.13967 0.15534 0.15893 Eigenvalues --- 0.15985 0.16052 0.16238 0.16981 0.17535 Eigenvalues --- 0.20277 0.27151 0.27475 0.27801 0.28729 Eigenvalues --- 0.28820 0.29433 0.29777 0.31858 0.31866 Eigenvalues --- 0.31924 0.31942 0.31977 0.32002 0.32022 Eigenvalues --- 0.32058 0.32095 0.32201 0.32236 0.32439 Eigenvalues --- 0.33497 0.39881 0.47308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-8.64948073D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24036 -0.21728 -0.04510 0.01769 0.00433 Iteration 1 RMS(Cart)= 0.00022119 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89374 -0.00002 0.00000 -0.00008 -0.00008 2.89366 R2 2.89749 0.00002 0.00005 0.00005 0.00010 2.89759 R3 2.06741 -0.00001 -0.00002 0.00000 -0.00002 2.06740 R4 2.06354 -0.00000 -0.00002 0.00002 -0.00000 2.06354 R5 2.89364 0.00000 0.00001 -0.00001 -0.00000 2.89364 R6 2.07106 -0.00001 -0.00004 0.00001 -0.00003 2.07103 R7 2.06442 -0.00000 -0.00004 0.00003 -0.00001 2.06440 R8 2.89757 0.00001 -0.00001 0.00004 0.00004 2.89760 R9 2.06741 -0.00000 -0.00003 0.00002 -0.00001 2.06740 R10 2.06356 -0.00001 -0.00003 -0.00000 -0.00003 2.06353 R11 2.86905 0.00001 0.00013 -0.00006 0.00006 2.86912 R12 2.06924 -0.00000 -0.00003 0.00001 -0.00002 2.06922 R13 2.06604 -0.00001 -0.00006 0.00001 -0.00005 2.06599 R14 2.86927 -0.00002 -0.00002 -0.00007 -0.00009 2.86918 R15 3.07663 0.00001 0.00010 0.00008 0.00018 3.07681 R16 2.85313 -0.00001 0.00007 -0.00013 -0.00006 2.85307 R17 2.06604 -0.00001 -0.00006 0.00002 -0.00004 2.06600 R18 2.06921 0.00000 -0.00001 0.00002 0.00001 2.06922 R19 1.84340 -0.00004 -0.00005 -0.00004 -0.00010 1.84330 R20 1.84340 -0.00004 -0.00004 -0.00006 -0.00010 1.84330 R21 2.06134 -0.00000 -0.00001 0.00000 -0.00001 2.06133 R22 2.06141 -0.00002 -0.00002 -0.00005 -0.00008 2.06133 R23 2.06282 0.00001 -0.00004 0.00008 0.00004 2.06285 A1 1.94781 0.00001 0.00010 0.00005 0.00015 1.94796 A2 1.91394 -0.00000 -0.00002 -0.00005 -0.00007 1.91387 A3 1.93040 0.00000 0.00014 -0.00006 0.00008 1.93048 A4 1.91598 -0.00000 0.00000 -0.00003 -0.00003 1.91595 A5 1.89403 -0.00001 -0.00020 0.00010 -0.00010 1.89393 A6 1.85951 0.00000 -0.00003 -0.00000 -0.00004 1.85948 A7 1.93902 -0.00001 -0.00007 -0.00003 -0.00010 1.93893 A8 1.91042 0.00001 0.00007 -0.00001 0.00006 1.91048 A9 1.91951 -0.00000 -0.00007 0.00002 -0.00005 1.91946 A10 1.91052 -0.00000 -0.00000 0.00000 -0.00000 1.91052 A11 1.91941 0.00001 0.00006 0.00001 0.00006 1.91947 A12 1.86339 -0.00000 0.00002 0.00001 0.00003 1.86342 A13 1.94804 0.00000 -0.00007 0.00005 -0.00001 1.94803 A14 1.91387 -0.00000 -0.00000 0.00001 0.00001 1.91388 A15 1.93045 0.00000 0.00013 -0.00010 0.00003 1.93048 A16 1.91579 0.00000 -0.00003 0.00011 0.00008 1.91587 A17 1.89400 -0.00001 -0.00005 -0.00004 -0.00009 1.89391 A18 1.85952 -0.00000 0.00003 -0.00005 -0.00002 1.85950 A19 1.99715 -0.00000 -0.00001 -0.00003 -0.00003 1.99712 A20 1.91444 -0.00000 -0.00005 0.00005 -0.00000 1.91443 A21 1.94684 0.00002 0.00007 0.00007 0.00014 1.94699 A22 1.82866 0.00001 -0.00001 0.00004 0.00003 1.82869 A23 1.92167 -0.00002 -0.00010 -0.00010 -0.00021 1.92146 A24 1.84526 0.00000 0.00011 -0.00003 0.00008 1.84533 A25 1.98669 -0.00000 0.00002 -0.00004 -0.00002 1.98667 A26 1.80062 -0.00001 -0.00012 -0.00001 -0.00013 1.80049 A27 2.00073 0.00000 0.00004 -0.00007 -0.00002 2.00071 A28 1.80039 0.00001 0.00004 0.00007 0.00011 1.80050 A29 2.00058 0.00000 -0.00002 0.00006 0.00005 2.00063 A30 1.84274 0.00000 0.00001 -0.00000 0.00001 1.84275 A31 1.99704 0.00000 0.00003 0.00006 0.00009 1.99713 A32 1.94715 -0.00000 -0.00007 0.00001 -0.00006 1.94709 A33 1.91444 -0.00001 -0.00002 -0.00004 -0.00006 1.91438 A34 1.92135 -0.00000 0.00017 -0.00011 0.00006 1.92141 A35 1.82879 -0.00000 -0.00023 0.00013 -0.00011 1.82869 A36 1.84524 0.00000 0.00012 -0.00005 0.00008 1.84531 A37 1.95635 0.00001 -0.00012 0.00022 0.00010 1.95646 A38 1.95635 0.00001 -0.00009 0.00022 0.00013 1.95648 A39 1.87637 0.00000 0.00031 -0.00009 0.00024 1.87660 A40 1.95068 -0.00000 0.00003 -0.00005 -0.00002 1.95066 A41 1.95067 -0.00002 0.00000 -0.00006 -0.00006 1.95061 A42 1.88512 -0.00000 -0.00006 -0.00002 -0.00008 1.88504 A43 1.91186 0.00001 0.00013 0.00004 0.00017 1.91203 A44 1.88153 -0.00001 -0.00018 0.00001 -0.00017 1.88136 A45 1.88117 0.00001 0.00007 0.00009 0.00016 1.88133 D1 -0.96968 0.00000 -0.00000 0.00015 0.00015 -0.96953 D2 1.14227 -0.00000 -0.00001 0.00013 0.00013 1.14240 D3 -3.09891 0.00000 0.00002 0.00015 0.00017 -3.09874 D4 1.15727 0.00001 0.00006 0.00011 0.00017 1.15743 D5 -3.01396 0.00000 0.00005 0.00009 0.00014 -3.01382 D6 -0.97196 0.00000 0.00008 0.00011 0.00018 -0.97178 D7 -3.08013 0.00000 0.00009 0.00004 0.00012 -3.08001 D8 -0.96818 -0.00000 0.00008 0.00002 0.00010 -0.96807 D9 1.07382 0.00000 0.00011 0.00003 0.00014 1.07397 D10 0.88061 -0.00000 -0.00025 -0.00007 -0.00032 0.88029 D11 3.07629 0.00000 -0.00005 -0.00017 -0.00022 3.07608 D12 -1.16831 0.00000 0.00005 -0.00025 -0.00020 -1.16850 D13 -1.24516 -0.00000 -0.00029 -0.00002 -0.00031 -1.24547 D14 0.95052 0.00000 -0.00009 -0.00012 -0.00021 0.95031 D15 2.98911 0.00000 0.00000 -0.00019 -0.00019 2.98892 D16 3.01213 0.00000 -0.00014 -0.00005 -0.00019 3.01194 D17 -1.07537 0.00000 0.00006 -0.00015 -0.00009 -1.07546 D18 0.96321 0.00001 0.00016 -0.00023 -0.00007 0.96314 D19 0.96935 0.00000 0.00021 -0.00005 0.00015 0.96950 D20 -1.15746 -0.00000 0.00030 -0.00025 0.00005 -1.15741 D21 3.07994 -0.00000 0.00018 -0.00014 0.00005 3.07999 D22 -1.14255 0.00000 0.00017 -0.00003 0.00014 -1.14240 D23 3.01383 -0.00000 0.00026 -0.00022 0.00004 3.01387 D24 0.96805 -0.00000 0.00015 -0.00011 0.00003 0.96808 D25 3.09863 0.00000 0.00012 -0.00005 0.00007 3.09871 D26 0.97182 -0.00000 0.00020 -0.00024 -0.00003 0.97179 D27 -1.07396 -0.00000 0.00009 -0.00013 -0.00004 -1.07399 D28 -0.87992 -0.00001 -0.00023 -0.00007 -0.00029 -0.88021 D29 1.16890 -0.00000 -0.00028 -0.00000 -0.00028 1.16862 D30 -3.07586 0.00001 -0.00014 0.00004 -0.00010 -3.07596 D31 1.24579 -0.00001 -0.00030 0.00007 -0.00023 1.24555 D32 -2.98858 -0.00000 -0.00035 0.00013 -0.00022 -2.98880 D33 -0.95016 0.00001 -0.00021 0.00017 -0.00004 -0.95020 D34 -3.01162 -0.00001 -0.00031 0.00005 -0.00026 -3.01188 D35 -0.96280 -0.00000 -0.00036 0.00012 -0.00024 -0.96305 D36 1.07562 0.00001 -0.00022 0.00016 -0.00007 1.07555 D37 0.78195 -0.00000 -0.00002 0.00005 0.00003 0.78198 D38 -1.15587 -0.00000 -0.00001 -0.00001 -0.00002 -1.15589 D39 3.13324 -0.00000 0.00002 0.00003 0.00005 3.13329 D40 -1.31533 0.00000 0.00005 -0.00002 0.00003 -1.31529 D41 3.03004 -0.00000 0.00006 -0.00008 -0.00002 3.03002 D42 1.03596 0.00000 0.00010 -0.00004 0.00006 1.03602 D43 2.99098 0.00000 -0.00002 0.00004 0.00002 2.99100 D44 1.05316 0.00000 -0.00001 -0.00002 -0.00003 1.05313 D45 -0.94092 0.00000 0.00003 0.00002 0.00005 -0.94087 D46 -0.78235 0.00001 0.00030 0.00000 0.00030 -0.78205 D47 -2.99144 0.00001 0.00023 0.00003 0.00027 -2.99117 D48 1.31496 0.00000 0.00013 0.00007 0.00021 1.31517 D49 1.15561 0.00000 0.00020 0.00001 0.00021 1.15582 D50 -1.05348 -0.00000 0.00013 0.00005 0.00017 -1.05331 D51 -3.03027 -0.00000 0.00003 0.00009 0.00011 -3.03015 D52 -3.13371 0.00001 0.00023 0.00008 0.00031 -3.13340 D53 0.94039 0.00001 0.00016 0.00012 0.00028 0.94066 D54 -1.03640 0.00000 0.00006 0.00016 0.00022 -1.03618 D55 3.12054 -0.00001 -0.00039 -0.00005 -0.00043 3.12011 D56 -1.05070 0.00000 -0.00011 0.00015 0.00004 -1.05066 D57 1.04820 -0.00000 -0.00038 -0.00002 -0.00041 1.04780 D58 -3.12304 0.00001 -0.00010 0.00018 0.00007 -3.12297 D59 -1.05709 -0.00001 -0.00039 -0.00013 -0.00051 -1.05760 D60 1.05486 0.00000 -0.00011 0.00007 -0.00004 1.05482 D61 0.89365 -0.00001 0.00008 0.00021 0.00029 0.89394 D62 3.04350 -0.00000 0.00028 0.00018 0.00046 3.04396 D63 -1.17324 0.00000 0.00032 0.00025 0.00057 -1.17267 D64 -3.04460 -0.00001 0.00014 0.00014 0.00028 -3.04431 D65 -0.89475 -0.00000 0.00034 0.00011 0.00045 -0.89430 D66 1.17169 0.00000 0.00039 0.00018 0.00056 1.17226 D67 -1.07565 0.00000 0.00019 0.00026 0.00045 -1.07520 D68 1.07420 0.00001 0.00039 0.00023 0.00062 1.07482 D69 3.14064 0.00001 0.00043 0.00030 0.00073 3.14137 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-4.282100D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5333 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5312 -DE/DX = 0.0 ! ! R6 R(2,20) 1.096 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,18) 1.094 -DE/DX = 0.0 ! ! R10 R(3,19) 1.092 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5182 -DE/DX = 0.0 ! ! R12 R(4,16) 1.095 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5184 -DE/DX = 0.0 ! ! R15 R(5,9) 1.6281 -DE/DX = 0.0 ! ! R16 R(5,12) 1.5098 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R18 R(6,8) 1.095 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9755 -DE/DX = 0.0 ! ! R20 R(9,11) 0.9755 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0909 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6014 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.6606 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6039 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.7775 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5201 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5423 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0978 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4592 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.9795 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4649 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9742 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7646 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6145 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.6564 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6067 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.7666 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.5183 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.5427 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4284 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.6891 -DE/DX = 0.0 ! ! A21 A(3,4,17) 111.5459 -DE/DX = 0.0 ! ! A22 A(5,4,16) 104.7748 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.1037 -DE/DX = 0.0 ! ! A24 A(16,4,17) 105.7254 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.829 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.1681 -DE/DX = 0.0 ! ! A27 A(4,5,12) 114.6334 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.1546 -DE/DX = 0.0 ! ! A29 A(6,5,12) 114.625 -DE/DX = 0.0 ! ! A30 A(9,5,12) 105.5812 -DE/DX = 0.0 ! ! A31 A(1,6,5) 114.4221 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5635 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.6895 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0854 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7822 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.7242 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.0907 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.0905 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.5078 -DE/DX = 0.0 ! ! A40 A(5,12,13) 111.7656 -DE/DX = 0.0 ! ! A41 A(5,12,14) 111.765 -DE/DX = 0.0 ! ! A42 A(5,12,15) 108.0097 -DE/DX = 0.0 ! ! A43 A(13,12,14) 109.5416 -DE/DX = 0.0 ! ! A44 A(13,12,15) 107.8038 -DE/DX = 0.0 ! ! A45 A(14,12,15) 107.7829 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5587 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.4474 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5546 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.3065 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.6874 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.6894 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.4785 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.4724 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.5256 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.4553 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.2586 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.939 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.3425 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.4608 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.2632 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.5824 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.6143 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.1881 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5396 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.3177 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 176.4678 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.4631 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.6796 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 55.4651 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.5387 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.6814 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -61.5331 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -50.4154 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 66.9732 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.2338 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 71.3782 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -171.2332 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.4402 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.5532 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -55.1646 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.6284 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 44.8024 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -66.2263 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) 179.5214 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -75.3626 -DE/DX = 0.0 ! ! D41 D(16,4,5,9) 173.6087 -DE/DX = 0.0 ! ! D42 D(16,4,5,12) 59.3564 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 171.3705 -DE/DX = 0.0 ! ! D44 D(17,4,5,9) 60.3418 -DE/DX = 0.0 ! ! D45 D(17,4,5,12) -53.9105 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -44.8253 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -171.397 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 75.3417 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 66.2116 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.3601 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.6214 -DE/DX = 0.0 ! ! D52 D(12,5,6,1) -179.5481 -DE/DX = 0.0 ! ! D53 D(12,5,6,7) 53.8801 -DE/DX = 0.0 ! ! D54 D(12,5,6,8) -59.3811 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) 178.7938 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) -60.2007 -DE/DX = 0.0 ! ! D57 D(6,5,9,10) 60.0575 -DE/DX = 0.0 ! ! D58 D(6,5,9,11) -178.937 -DE/DX = 0.0 ! ! D59 D(12,5,9,10) -60.5665 -DE/DX = 0.0 ! ! D60 D(12,5,9,11) 60.4389 -DE/DX = 0.0 ! ! D61 D(4,5,12,13) 51.2025 -DE/DX = 0.0 ! ! D62 D(4,5,12,14) 174.3797 -DE/DX = 0.0 ! ! D63 D(4,5,12,15) -67.2219 -DE/DX = 0.0 ! ! D64 D(6,5,12,13) -174.4426 -DE/DX = 0.0 ! ! D65 D(6,5,12,14) -51.2654 -DE/DX = 0.0 ! ! D66 D(6,5,12,15) 67.133 -DE/DX = 0.0 ! ! D67 D(9,5,12,13) -61.6302 -DE/DX = 0.0 ! ! D68 D(9,5,12,14) 61.547 -DE/DX = 0.0 ! ! D69 D(9,5,12,15) 179.9454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031079 -0.002510 0.014694 2 6 0 -0.002638 0.008687 1.545690 3 6 0 1.435688 -0.015312 2.070445 4 6 0 2.265389 1.139735 1.497251 5 6 0 2.193134 1.275596 -0.013167 6 6 0 0.787313 1.152984 -0.573547 7 1 0 0.821055 1.106474 -1.665337 8 1 0 0.306083 2.106394 -0.331876 9 8 0 2.922678 -0.080089 -0.542819 10 1 0 2.931401 -0.135479 -1.516690 11 1 0 3.846871 -0.142778 -0.237028 12 6 0 2.999452 2.418570 -0.581493 13 1 0 4.029038 2.405591 -0.221415 14 1 0 2.994315 2.414105 -1.672323 15 1 0 2.541596 3.352330 -0.249768 16 1 0 1.886534 2.092434 1.881760 17 1 0 3.308449 1.083672 1.820046 18 1 0 1.904716 -0.970129 1.815048 19 1 0 1.448505 0.055787 3.160042 20 1 0 -0.510719 0.907307 1.913731 21 1 0 -0.556474 -0.848443 1.935592 22 1 0 0.357553 -0.956525 -0.353705 23 1 0 -1.056823 0.077466 -0.351185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531300 0.000000 3 C 2.525407 1.531249 0.000000 4 C 2.962510 2.534870 1.533327 0.000000 5 C 2.565435 2.975988 2.565465 1.518236 0.000000 6 C 1.533284 2.534680 2.962432 2.544227 1.518352 7 H 2.185974 3.492033 3.948702 3.476948 2.154267 8 H 2.163623 2.832125 3.398351 2.849388 2.086327 9 O 3.006912 3.595445 3.007405 2.466148 1.628081 10 H 3.337530 4.243529 3.888334 3.339698 2.190149 11 H 3.888642 4.244967 3.339833 2.674631 2.190148 12 C 3.924435 4.398294 3.924528 2.548616 1.509813 13 H 4.726442 5.012207 4.223608 2.768873 2.165826 14 H 4.223632 5.012322 4.726490 3.493072 2.165847 15 H 4.235983 4.569108 4.236442 2.832656 2.119017 16 H 3.398818 2.832651 2.163668 1.094995 2.086139 17 H 3.948611 3.492013 2.185795 1.093303 2.154398 18 H 2.815113 2.160702 1.094025 2.163933 2.910126 19 H 3.476460 2.171213 1.091989 2.146420 3.480181 20 H 2.159668 1.095956 2.159695 2.816781 3.340568 21 H 2.163675 1.092442 2.163562 3.479642 3.983660 22 H 1.094028 2.160803 2.815095 3.385289 2.909929 23 H 1.091977 2.171214 3.476422 3.947433 3.480229 6 7 8 9 10 6 C 0.000000 7 H 1.093301 0.000000 8 H 1.094979 1.744463 0.000000 9 O 2.466008 2.661728 3.416398 0.000000 10 H 2.673344 2.453183 3.649942 0.975484 0.000000 11 H 3.339632 3.571591 4.195826 0.975485 1.573427 12 C 2.548595 2.764367 2.722866 2.500138 2.720734 13 H 3.493109 3.750170 3.736592 2.739697 3.056073 14 H 2.769223 2.536338 3.019616 2.738962 2.555104 15 H 2.831867 3.163537 2.560589 3.465920 3.731200 16 H 2.849454 3.832656 2.719964 3.416436 4.195808 17 H 3.477099 4.282002 3.832874 2.662008 3.572436 18 H 3.385496 4.195197 4.077978 2.718079 3.584857 19 H 3.947240 4.978144 4.207565 3.987835 4.909927 20 H 2.816344 3.824005 2.673522 4.335643 4.970250 21 H 3.479547 4.322727 3.823149 4.340206 4.959016 22 H 2.164035 2.488207 3.063428 2.717309 2.941317 23 H 2.146397 2.512424 2.444265 3.987226 4.160490 11 12 13 14 15 11 H 0.000000 12 C 2.719795 0.000000 13 H 2.554920 1.090813 0.000000 14 H 3.053617 1.090851 1.782094 0.000000 15 H 3.730910 1.091596 1.763407 1.763203 0.000000 16 H 3.650803 2.722603 3.018565 3.736597 2.561222 17 H 2.454716 2.764927 2.536588 3.750383 3.165281 18 H 2.944060 4.292451 4.478327 4.980163 4.832467 19 H 4.163133 4.689059 4.859525 5.594904 4.867119 20 H 4.971623 4.564138 5.235752 5.235980 4.469395 21 H 4.960614 5.445521 6.022320 6.022406 5.658651 22 H 3.584848 4.292177 4.980073 4.477992 4.831881 23 H 4.909965 4.689049 5.594907 4.859733 4.866584 16 17 18 19 20 16 H 0.000000 17 H 1.744492 0.000000 18 H 3.063343 2.487687 0.000000 19 H 2.444137 2.512276 1.752039 0.000000 20 H 2.674391 3.824385 3.060855 2.473243 0.000000 21 H 3.823603 4.322504 2.467143 2.517310 1.756482 22 H 4.078141 4.194684 2.664092 3.815936 3.060888 23 H 4.208264 4.978181 3.815853 4.313450 2.473199 21 22 23 21 H 0.000000 22 H 2.467389 0.000000 23 H 2.517341 1.752028 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 -1.342581 -1.262769 0.157072 2 6 0 -2.108510 -0.000067 -0.247674 3 6 0 -1.342886 1.262638 0.157442 4 6 0 0.076987 1.272338 -0.421312 5 6 0 0.866446 0.000219 -0.169298 6 6 0 0.077035 -1.271889 -0.422209 7 1 0 0.645279 -2.140784 -0.079536 8 1 0 0.029966 -1.359341 -1.512675 9 8 0 1.062537 -0.000551 1.446930 10 1 0 1.547589 -0.787949 1.757250 11 1 0 1.549477 0.785477 1.757768 12 6 0 2.261342 0.000358 -0.747051 13 1 0 2.819324 0.891550 -0.456696 14 1 0 2.819663 -0.890544 -0.456313 15 1 0 2.175902 -0.000117 -1.835298 16 1 0 0.030313 1.360623 -1.511744 17 1 0 0.644701 2.141217 -0.077711 18 1 0 -1.298240 1.331837 1.248363 19 1 0 -1.865030 2.156672 -0.189704 20 1 0 -2.265107 0.000018 -1.332384 21 1 0 -3.098764 -0.000189 0.213658 22 1 0 -1.297706 -1.332255 1.247968 23 1 0 -1.864656 -2.156778 -0.190202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9437285 1.6693847 1.4742752 ********************************************************************** 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 -- -19.27218 -10.29634 -10.19613 -10.19612 -10.19150 Alpha occ. eigenvalues -- -10.17743 -10.17742 -10.17198 -1.16062 -0.87626 Alpha occ. eigenvalues -- -0.79902 -0.77439 -0.71537 -0.66854 -0.63756 Alpha occ. eigenvalues -- -0.63395 -0.59331 -0.51879 -0.51103 -0.47979 Alpha occ. eigenvalues -- -0.46807 -0.46067 -0.44785 -0.41338 -0.40867 Alpha occ. eigenvalues -- -0.40780 -0.40361 -0.38785 -0.36637 -0.33822 Alpha occ. eigenvalues -- -0.33239 -0.33039 Alpha virt. eigenvalues -- -0.03537 -0.00215 0.01128 0.01695 0.01816 Alpha virt. eigenvalues -- 0.03645 0.03789 0.04043 0.04827 0.05750 Alpha virt. eigenvalues -- 0.07072 0.07581 0.08145 0.08306 0.08728 Alpha virt. eigenvalues -- 0.09646 0.09723 0.11267 0.12028 0.12046 Alpha virt. eigenvalues -- 0.13072 0.13189 0.13674 0.13990 0.16033 Alpha virt. eigenvalues -- 0.16512 0.16849 0.17059 0.17186 0.17758 Alpha virt. eigenvalues -- 0.18001 0.18302 0.19313 0.20392 0.21075 Alpha virt. eigenvalues -- 0.21310 0.21952 0.22897 0.22957 0.24289 Alpha virt. eigenvalues -- 0.24392 0.25374 0.25537 0.26786 0.27309 Alpha virt. eigenvalues -- 0.27551 0.28200 0.29531 0.29616 0.30516 Alpha virt. eigenvalues -- 0.30748 0.31897 0.32161 0.34486 0.35788 Alpha virt. eigenvalues -- 0.39856 0.40302 0.42189 0.42963 0.43890 Alpha virt. eigenvalues -- 0.44695 0.46951 0.48306 0.50502 0.51831 Alpha virt. eigenvalues -- 0.51929 0.52376 0.53441 0.54343 0.55798 Alpha virt. eigenvalues -- 0.56010 0.57019 0.57621 0.58791 0.59708 Alpha virt. eigenvalues -- 0.60522 0.62010 0.62711 0.63734 0.64880 Alpha virt. eigenvalues -- 0.66464 0.66549 0.66770 0.68617 0.70088 Alpha virt. eigenvalues -- 0.71225 0.71256 0.71901 0.72630 0.73953 Alpha virt. eigenvalues -- 0.74014 0.76388 0.79526 0.83197 0.83256 Alpha virt. eigenvalues -- 0.84903 0.86034 0.87107 0.90975 0.91547 Alpha virt. eigenvalues -- 0.94169 0.95036 0.95097 0.97920 0.99095 Alpha virt. eigenvalues -- 0.99525 1.00937 1.05996 1.07555 1.09325 Alpha virt. eigenvalues -- 1.10381 1.12884 1.14775 1.17549 1.19454 Alpha virt. eigenvalues -- 1.20760 1.22359 1.23247 1.24289 1.25994 Alpha virt. eigenvalues -- 1.28052 1.29346 1.29984 1.31659 1.34360 Alpha virt. eigenvalues -- 1.34787 1.38217 1.38640 1.38912 1.39484 Alpha virt. eigenvalues -- 1.39802 1.42128 1.44966 1.45772 1.47684 Alpha virt. eigenvalues -- 1.48468 1.50636 1.54717 1.57497 1.62233 Alpha virt. eigenvalues -- 1.63884 1.71968 1.72664 1.73970 1.74989 Alpha virt. eigenvalues -- 1.78394 1.79383 1.81004 1.82363 1.86252 Alpha virt. eigenvalues -- 1.89839 1.90780 1.92896 1.94482 1.99424 Alpha virt. eigenvalues -- 1.99916 2.03899 2.04280 2.08822 2.09645 Alpha virt. eigenvalues -- 2.15628 2.18904 2.20098 2.20115 2.20609 Alpha virt. eigenvalues -- 2.24382 2.25162 2.28827 2.30197 2.31403 Alpha virt. eigenvalues -- 2.32717 2.33412 2.34392 2.37035 2.37671 Alpha virt. eigenvalues -- 2.38781 2.40777 2.42319 2.45360 2.47003 Alpha virt. eigenvalues -- 2.51145 2.52482 2.55246 2.55469 2.61644 Alpha virt. eigenvalues -- 2.61797 2.64750 2.68604 2.70976 2.74403 Alpha virt. eigenvalues -- 2.75130 2.77078 2.79453 2.82336 2.85038 Alpha virt. eigenvalues -- 2.86469 2.86546 2.87946 2.90785 2.91871 Alpha virt. eigenvalues -- 2.92283 2.95496 2.96033 2.99570 3.04250 Alpha virt. eigenvalues -- 3.17192 3.19934 3.21089 3.27754 3.28522 Alpha virt. eigenvalues -- 3.30333 3.31565 3.33167 3.34513 3.37659 Alpha virt. eigenvalues -- 3.43693 3.44925 3.46214 3.48703 3.49217 Alpha virt. eigenvalues -- 3.51012 3.53171 3.54334 3.56067 3.56816 Alpha virt. eigenvalues -- 3.58080 3.61184 3.63084 3.66480 3.68234 Alpha virt. eigenvalues -- 3.68562 3.68586 3.70043 3.71259 3.71400 Alpha virt. eigenvalues -- 3.74756 3.77980 3.80174 3.81431 3.87263 Alpha virt. eigenvalues -- 3.93160 3.97952 4.01096 4.05895 4.09330 Alpha virt. eigenvalues -- 4.21697 4.21896 4.24366 4.26875 4.27358 Alpha virt. eigenvalues -- 4.29210 4.32574 4.38591 4.43315 4.50920 Alpha virt. eigenvalues -- 4.52348 4.58269 4.58881 5.13283 5.50656 Alpha virt. eigenvalues -- 5.76102 6.88078 6.96961 6.99097 7.12996 Alpha virt. eigenvalues -- 7.17362 23.71202 23.87185 23.95469 23.97195 Alpha virt. eigenvalues -- 24.01309 24.01472 24.13744 49.88552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.492364 0.092933 -0.023837 0.214142 -0.045116 -0.003372 2 C 0.092933 5.284779 0.092626 -0.075573 0.075362 -0.075713 3 C -0.023837 0.092626 5.493261 -0.003659 -0.045319 0.214220 4 C 0.214142 -0.075573 -0.003659 6.004386 0.084202 -0.506235 5 C -0.045116 0.075362 -0.045319 0.084202 5.633507 0.084119 6 C -0.003372 -0.075713 0.214220 -0.506235 0.084119 6.003476 7 H 0.002409 0.003868 -0.007971 0.018683 0.023538 0.335302 8 H -0.048522 -0.003606 0.010645 -0.011116 -0.060886 0.461689 9 O 0.027058 -0.046422 0.027062 -0.011721 0.157797 -0.011926 10 H -0.019099 0.002434 0.005116 -0.001744 0.021451 0.002770 11 H 0.005103 0.002464 -0.019119 0.002761 0.021558 -0.001777 12 C -0.153183 0.028728 -0.153303 -0.062361 -0.256788 -0.061623 13 H -0.001374 -0.000065 0.005470 -0.060823 -0.027348 0.042352 14 H 0.005459 -0.000068 -0.001381 0.042354 -0.027289 -0.060844 15 H -0.003210 -0.001908 -0.003189 -0.015110 0.025551 -0.014997 16 H 0.010645 -0.003565 -0.048622 0.461707 -0.060855 -0.011179 17 H -0.007967 0.003838 0.002477 0.335265 0.023485 0.018678 18 H -0.020787 -0.036064 0.453683 -0.077028 0.010061 0.005750 19 H 0.017596 -0.043290 0.420460 -0.023246 -0.002837 -0.004716 20 H -0.075552 0.476890 -0.075562 -0.009983 0.026600 -0.009991 21 H -0.032204 0.408640 -0.032199 0.012863 -0.008859 0.012883 22 H 0.453700 -0.036071 -0.020809 0.005803 0.009988 -0.076999 23 H 0.420504 -0.043308 0.017598 -0.004730 -0.002818 -0.023272 7 8 9 10 11 12 1 C 0.002409 -0.048522 0.027058 -0.019099 0.005103 -0.153183 2 C 0.003868 -0.003606 -0.046422 0.002434 0.002464 0.028728 3 C -0.007971 0.010645 0.027062 0.005116 -0.019119 -0.153303 4 C 0.018683 -0.011116 -0.011721 -0.001744 0.002761 -0.062361 5 C 0.023538 -0.060886 0.157797 0.021451 0.021558 -0.256788 6 C 0.335302 0.461689 -0.011926 0.002770 -0.001777 -0.061623 7 H 0.534648 -0.025644 -0.005034 0.000371 0.000925 -0.025387 8 H -0.025644 0.509282 0.006614 -0.000239 -0.000192 -0.003899 9 O -0.005034 0.006614 7.620400 0.325295 0.325262 -0.173346 10 H 0.000371 -0.000239 0.325295 0.307173 -0.019397 0.011332 11 H 0.000925 -0.000192 0.325262 -0.019397 0.307162 0.011284 12 C -0.025387 -0.003899 -0.173346 0.011332 0.011284 5.992079 13 H -0.000390 -0.000174 -0.007028 0.000526 0.000136 0.414783 14 H 0.003750 0.000345 -0.007036 0.000135 0.000526 0.414770 15 H 0.000050 0.001117 0.005533 -0.000227 -0.000227 0.384482 16 H -0.000088 -0.001816 0.006609 -0.000193 -0.000238 -0.003851 17 H -0.000278 -0.000087 -0.005017 0.000925 0.000366 -0.025341 18 H -0.000023 -0.000319 0.001995 -0.000113 -0.000120 0.009783 19 H 0.000112 -0.000012 -0.001156 0.000015 0.000130 -0.001811 20 H -0.000004 0.000735 -0.000261 0.000019 0.000019 0.011972 21 H -0.000283 0.000006 0.000349 -0.000001 -0.000001 0.000140 22 H -0.005949 0.005949 0.002034 -0.000124 -0.000109 0.009780 23 H -0.004518 -0.007424 -0.001161 0.000131 0.000015 -0.001807 13 14 15 16 17 18 1 C -0.001374 0.005459 -0.003210 0.010645 -0.007967 -0.020787 2 C -0.000065 -0.000068 -0.001908 -0.003565 0.003838 -0.036064 3 C 0.005470 -0.001381 -0.003189 -0.048622 0.002477 0.453683 4 C -0.060823 0.042354 -0.015110 0.461707 0.335265 -0.077028 5 C -0.027348 -0.027289 0.025551 -0.060855 0.023485 0.010061 6 C 0.042352 -0.060844 -0.014997 -0.011179 0.018678 0.005750 7 H -0.000390 0.003750 0.000050 -0.000088 -0.000278 -0.000023 8 H -0.000174 0.000345 0.001117 -0.001816 -0.000087 -0.000319 9 O -0.007028 -0.007036 0.005533 0.006609 -0.005017 0.001995 10 H 0.000526 0.000135 -0.000227 -0.000193 0.000925 -0.000113 11 H 0.000136 0.000526 -0.000227 -0.000238 0.000366 -0.000120 12 C 0.414783 0.414770 0.384482 -0.003851 -0.025341 0.009783 13 H 0.509296 -0.020602 -0.022535 0.000345 0.003751 0.000006 14 H -0.020602 0.509297 -0.022556 -0.000173 -0.000391 0.000002 15 H -0.022535 -0.022556 0.481550 0.001112 0.000051 0.000007 16 H 0.000345 -0.000173 0.001112 0.509340 -0.025657 0.005951 17 H 0.003751 -0.000391 0.000051 -0.025657 0.534665 -0.005963 18 H 0.000006 0.000002 0.000007 0.005951 -0.005963 0.559421 19 H -0.000011 0.000013 0.000009 -0.007428 -0.004513 -0.034675 20 H 0.000001 0.000001 0.000005 0.000735 -0.000004 0.006789 21 H -0.000003 -0.000003 0.000002 0.000005 -0.000283 -0.007021 22 H 0.000002 0.000006 0.000007 -0.000319 -0.000023 0.000456 23 H 0.000013 -0.000011 0.000009 -0.000012 0.000112 -0.000096 19 20 21 22 23 1 C 0.017596 -0.075552 -0.032204 0.453700 0.420504 2 C -0.043290 0.476890 0.408640 -0.036071 -0.043308 3 C 0.420460 -0.075562 -0.032199 -0.020809 0.017598 4 C -0.023246 -0.009983 0.012863 0.005803 -0.004730 5 C -0.002837 0.026600 -0.008859 0.009988 -0.002818 6 C -0.004716 -0.009991 0.012883 -0.076999 -0.023272 7 H 0.000112 -0.000004 -0.000283 -0.005949 -0.004518 8 H -0.000012 0.000735 0.000006 0.005949 -0.007424 9 O -0.001156 -0.000261 0.000349 0.002034 -0.001161 10 H 0.000015 0.000019 -0.000001 -0.000124 0.000131 11 H 0.000130 0.000019 -0.000001 -0.000109 0.000015 12 C -0.001811 0.011972 0.000140 0.009780 -0.001807 13 H -0.000011 0.000001 -0.000003 0.000002 0.000013 14 H 0.000013 0.000001 -0.000003 0.000006 -0.000011 15 H 0.000009 0.000005 0.000002 0.000007 0.000009 16 H -0.007428 0.000735 0.000005 -0.000319 -0.000012 17 H -0.004513 -0.000004 -0.000283 -0.000023 0.000112 18 H -0.034675 0.006789 -0.007021 0.000456 -0.000096 19 H 0.569471 -0.006408 -0.004234 -0.000095 -0.000287 20 H -0.006408 0.574584 -0.037184 0.006788 -0.006407 21 H -0.004234 -0.037184 0.581839 -0.007010 -0.004236 22 H -0.000095 0.006788 -0.007010 0.559380 -0.034668 23 H -0.000287 -0.006407 -0.004236 -0.034668 0.569456 Mulliken charges: 1 1 C -0.307688 2 C -0.106912 3 C -0.307649 4 C -0.318834 5 C 0.340893 6 C -0.318593 7 H 0.151912 8 H 0.167554 9 O -0.235899 10 H 0.363442 11 H 0.363470 12 C -0.366432 13 H 0.163671 14 H 0.163699 15 H 0.184476 16 H 0.167545 17 H 0.151912 18 H 0.128303 19 H 0.126913 20 H 0.116217 21 H 0.116795 22 H 0.128284 23 H 0.126918 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052486 2 C 0.126101 3 C -0.052432 4 C 0.000623 5 C 0.340893 6 C 0.000874 9 O 0.491014 12 C 0.145414 Electronic spatial extent (au): = 994.8889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7988 Y= -0.0031 Z= 3.0319 Tot= 6.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9237 YY= -43.6956 ZZ= -39.2381 XY= -0.0027 XZ= 7.2033 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0288 YY= -3.7431 ZZ= 0.7143 XY= -0.0027 XZ= 7.2033 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.1861 YYY= -0.0106 ZZZ= 20.4843 XYY= 8.5843 XXY= -0.0019 XXZ= 15.3058 XZZ= 20.7727 YZZ= -0.0138 YYZ= 6.9126 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.3329 YYYY= -352.2511 ZZZZ= -179.1149 XXXY= 0.0040 XXXZ= 27.6308 YYYX= -0.0178 YYYZ= -0.0222 ZZZX= 37.8865 ZZZY= -0.0239 XXYY= -166.2951 XXZZ= -127.0194 YYZZ= -88.3279 XXYZ= 0.0013 YYXZ= 15.7787 ZZXY= -0.0080 N-N= 4.305445006441D+02 E-N=-1.664618950720D+03 KE= 3.492527353404D+02 B after Tr= 0.014237 -0.000261 0.001340 Rot= 0.999990 0.002504 0.003577 0.001197 Ang= 0.52 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 O,5,B8,6,A7,1,D6,0 H,9,B9,5,A8,6,D7,0 H,9,B10,5,A9,6,D8,0 C,5,B11,6,A10,1,D9,0 H,12,B12,5,A11,6,D10,0 H,12,B13,5,A12,6,D11,0 H,12,B14,5,A13,6,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=1.53130037 B2=1.53124941 B3=1.5333269 B4=1.51823628 B5=1.53328372 B6=1.09330055 B7=1.09497856 B8=1.6280806 B9=0.97548387 B10=0.9754855 B11=1.5098126 B12=1.09081299 B13=1.09085095 B14=1.09159607 B15=1.09499491 B16=1.09330335 B17=1.09402484 B18=1.09198909 B19=1.09595598 B20=1.09244205 B21=1.09402759 B22=1.09197714 A1=111.09779703 A2=111.61448508 A3=114.4284044 A4=111.60141632 A5=111.56350667 A6=109.68949997 A7=103.15464594 A8=112.09072008 A9=112.09051045 A10=114.62501377 A11=111.76561754 A12=111.76500891 A13=108.00969221 A14=109.68909054 A15=111.54586958 A16=109.65639061 A17=110.60670778 A18=109.45923856 A19=109.97953578 A20=109.66063798 A21=110.6039439 D1=55.53962656 D2=-50.41544369 D3=-55.5586864 D4=176.25857143 D5=-66.93898302 D6=66.21163171 D7=60.05750441 D8=-178.93702201 D9=-179.54810771 D10=-174.44258403 D11=-51.26540869 D12=67.13300191 D13=66.9731533 D14=-176.23384806 D15=-66.31768231 D16=176.46783456 D17=65.44735194 D18=-177.55462829 D19=66.30654926 D20=-176.47845248 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 4-Feb-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C7H15O(+1) protonated 1-methycyclohexanol\\1,1\C,- 0.0310790375,-0.002510376,0.0146943535\C,-0.0026378143,0.0086869481,1. 5456896339\C,1.4356877116,-0.0153123673,2.0704452696\C,2.2653893241,1. 1397351877,1.4972509078\C,2.1931341221,1.2755958992,-0.0131670646\C,0. 7873126783,1.1529835044,-0.5735469792\H,0.8210546904,1.1064744696,-1.6 653365559\H,0.3060828491,2.1063935944,-0.3318755021\O,2.9226778057,-0. 0800888655,-0.5428190983\H,2.9314014232,-0.1354788776,-1.5166900508\H, 3.8468713861,-0.1427784296,-0.2370279945\C,2.9994521287,2.4185703281,- 0.5814933846\H,4.0290384115,2.4055908198,-0.2214147902\H,2.9943153695, 2.4141049603,-1.6723230962\H,2.5415958287,3.3523303616,-0.2497679195\H ,1.8865337459,2.0924340263,1.8817599812\H,3.3084485996,1.0836718764,1. 8200456995\H,1.9047164298,-0.9701289255,1.8150480187\H,1.4485045032,0. 0557869354,3.1600418891\H,-0.5107186155,0.9073074316,1.9137312587\H,-0 .5564738579,-0.8484428296,1.9355919485\H,0.3575532666,-0.9565246436,-0 .3537049975\H,-1.0568226308,0.0774657967,-0.3511853561\\Version=ES64L- G16RevC.01\State=1-A\HF=-350.934717\RMSD=4.122e-09\RMSF=1.955e-05\Dipo le=2.0945345,-0.0403275,-1.4963227\Quadrupole=3.1572377,-3.4214206,0.2 641829,-2.0364348,-4.2544562,1.452619\PG=C01 [X(C7H15O1)]\\@ The archive entry for this job was punched. FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 1 hours 52 minutes 30.7 seconds. Elapsed time: 0 days 1 hours 52 minutes 35.5 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 09:30:20 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-13362/562420/Gau-4319.chk" ----------------------------------------- C7H15O(+1) protonated 1-methycyclohexanol ----------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0310790375,-0.002510376,0.0146943535 C,0,-0.0026378143,0.0086869481,1.5456896339 C,0,1.4356877116,-0.0153123673,2.0704452696 C,0,2.2653893241,1.1397351877,1.4972509078 C,0,2.1931341221,1.2755958992,-0.0131670646 C,0,0.7873126783,1.1529835044,-0.5735469792 H,0,0.8210546904,1.1064744696,-1.6653365559 H,0,0.3060828491,2.1063935944,-0.3318755021 O,0,2.9226778057,-0.0800888655,-0.5428190983 H,0,2.9314014232,-0.1354788776,-1.5166900508 H,0,3.8468713861,-0.1427784296,-0.2370279945 C,0,2.9994521287,2.4185703281,-0.5814933846 H,0,4.0290384115,2.4055908198,-0.2214147902 H,0,2.9943153695,2.4141049603,-1.6723230962 H,0,2.5415958287,3.3523303616,-0.2497679195 H,0,1.8865337459,2.0924340263,1.8817599812 H,0,3.3084485996,1.0836718764,1.8200456995 H,0,1.9047164298,-0.9701289255,1.8150480187 H,0,1.4485045032,0.0557869354,3.1600418891 H,0,-0.5107186155,0.9073074316,1.9137312587 H,0,-0.5564738579,-0.8484428296,1.9355919485 H,0,0.3575532666,-0.9565246436,-0.3537049975 H,0,-1.0568226308,0.0774657967,-0.3511853561 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5333 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5312 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.096 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5333 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.094 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.092 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5182 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5184 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.6281 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.5098 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.095 calculate D2E/DX2 analytically ! ! R19 R(9,10) 0.9755 calculate D2E/DX2 analytically ! ! R20 R(9,11) 0.9755 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0908 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0909 calculate D2E/DX2 analytically ! ! R23 R(12,15) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.6014 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.6606 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.6039 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 109.7775 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 108.5201 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.5423 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0978 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.4592 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.9795 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.4649 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.9742 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.7646 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6145 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.6564 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 110.6067 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 109.7666 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.5183 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.5427 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.4284 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 109.6891 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 111.5459 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 104.7748 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 110.1037 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 105.7254 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.829 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 103.1681 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 114.6334 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 103.1546 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 114.625 calculate D2E/DX2 analytically ! ! A30 A(9,5,12) 105.5812 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 114.4221 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.5635 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.6895 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.0854 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 104.7822 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 105.7242 calculate D2E/DX2 analytically ! ! A37 A(5,9,10) 112.0907 calculate D2E/DX2 analytically ! ! A38 A(5,9,11) 112.0905 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 107.5078 calculate D2E/DX2 analytically ! ! A40 A(5,12,13) 111.7656 calculate D2E/DX2 analytically ! ! A41 A(5,12,14) 111.765 calculate D2E/DX2 analytically ! ! A42 A(5,12,15) 108.0097 calculate D2E/DX2 analytically ! ! A43 A(13,12,14) 109.5416 calculate D2E/DX2 analytically ! ! A44 A(13,12,15) 107.8038 calculate D2E/DX2 analytically ! ! A45 A(14,12,15) 107.7829 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.5587 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.4474 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.5546 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.3065 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.6874 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -55.6894 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.4785 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.4724 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 61.5256 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 50.4553 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 176.2586 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.939 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -71.3425 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 54.4608 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,8) 171.2632 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 172.5824 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -61.6143 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,8) 55.1881 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.5396 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -66.3177 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 176.4678 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -65.4631 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 172.6796 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 55.4651 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 177.5387 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 55.6814 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -61.5331 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -50.4154 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,16) 66.9732 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,17) -176.2338 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 71.3782 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,16) -171.2332 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,17) -54.4402 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -172.5532 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,16) -55.1646 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,17) 61.6284 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 44.8024 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -66.2263 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) 179.5214 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -75.3626 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,9) 173.6087 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,12) 59.3564 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) 171.3705 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,9) 60.3418 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,12) -53.9105 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -44.8253 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -171.397 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 75.3417 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 66.2116 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -60.3601 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -173.6214 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,1) -179.5481 calculate D2E/DX2 analytically ! ! D53 D(12,5,6,7) 53.8801 calculate D2E/DX2 analytically ! ! D54 D(12,5,6,8) -59.3811 calculate D2E/DX2 analytically ! ! D55 D(4,5,9,10) 178.7938 calculate D2E/DX2 analytically ! ! D56 D(4,5,9,11) -60.2007 calculate D2E/DX2 analytically ! ! D57 D(6,5,9,10) 60.0575 calculate D2E/DX2 analytically ! ! D58 D(6,5,9,11) -178.937 calculate D2E/DX2 analytically ! ! D59 D(12,5,9,10) -60.5665 calculate D2E/DX2 analytically ! ! D60 D(12,5,9,11) 60.4389 calculate D2E/DX2 analytically ! ! D61 D(4,5,12,13) 51.2025 calculate D2E/DX2 analytically ! ! D62 D(4,5,12,14) 174.3797 calculate D2E/DX2 analytically ! ! D63 D(4,5,12,15) -67.2219 calculate D2E/DX2 analytically ! ! D64 D(6,5,12,13) -174.4426 calculate D2E/DX2 analytically ! ! D65 D(6,5,12,14) -51.2654 calculate D2E/DX2 analytically ! ! D66 D(6,5,12,15) 67.133 calculate D2E/DX2 analytically ! ! D67 D(9,5,12,13) -61.6302 calculate D2E/DX2 analytically ! ! D68 D(9,5,12,14) 61.547 calculate D2E/DX2 analytically ! ! D69 D(9,5,12,15) 179.9454 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 -0.031079 -0.002510 0.014694 2 6 0 -0.002638 0.008687 1.545690 3 6 0 1.435688 -0.015312 2.070445 4 6 0 2.265389 1.139735 1.497251 5 6 0 2.193134 1.275596 -0.013167 6 6 0 0.787313 1.152984 -0.573547 7 1 0 0.821055 1.106474 -1.665337 8 1 0 0.306083 2.106394 -0.331876 9 8 0 2.922678 -0.080089 -0.542819 10 1 0 2.931401 -0.135479 -1.516690 11 1 0 3.846871 -0.142778 -0.237028 12 6 0 2.999452 2.418570 -0.581493 13 1 0 4.029038 2.405591 -0.221415 14 1 0 2.994315 2.414105 -1.672323 15 1 0 2.541596 3.352330 -0.249768 16 1 0 1.886534 2.092434 1.881760 17 1 0 3.308449 1.083672 1.820046 18 1 0 1.904716 -0.970129 1.815048 19 1 0 1.448505 0.055787 3.160042 20 1 0 -0.510719 0.907307 1.913731 21 1 0 -0.556474 -0.848443 1.935592 22 1 0 0.357553 -0.956525 -0.353705 23 1 0 -1.056823 0.077466 -0.351185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531300 0.000000 3 C 2.525407 1.531249 0.000000 4 C 2.962510 2.534870 1.533327 0.000000 5 C 2.565435 2.975988 2.565465 1.518236 0.000000 6 C 1.533284 2.534680 2.962432 2.544227 1.518352 7 H 2.185974 3.492033 3.948702 3.476948 2.154267 8 H 2.163623 2.832125 3.398351 2.849388 2.086327 9 O 3.006912 3.595445 3.007405 2.466148 1.628081 10 H 3.337530 4.243529 3.888334 3.339698 2.190149 11 H 3.888642 4.244967 3.339833 2.674631 2.190148 12 C 3.924435 4.398294 3.924528 2.548616 1.509813 13 H 4.726442 5.012207 4.223608 2.768873 2.165826 14 H 4.223632 5.012322 4.726490 3.493072 2.165847 15 H 4.235983 4.569108 4.236442 2.832656 2.119017 16 H 3.398818 2.832651 2.163668 1.094995 2.086139 17 H 3.948611 3.492013 2.185795 1.093303 2.154398 18 H 2.815113 2.160702 1.094025 2.163933 2.910126 19 H 3.476460 2.171213 1.091989 2.146420 3.480181 20 H 2.159668 1.095956 2.159695 2.816781 3.340568 21 H 2.163675 1.092442 2.163562 3.479642 3.983660 22 H 1.094028 2.160803 2.815095 3.385289 2.909929 23 H 1.091977 2.171214 3.476422 3.947433 3.480229 6 7 8 9 10 6 C 0.000000 7 H 1.093301 0.000000 8 H 1.094979 1.744463 0.000000 9 O 2.466008 2.661728 3.416398 0.000000 10 H 2.673344 2.453183 3.649942 0.975484 0.000000 11 H 3.339632 3.571591 4.195826 0.975485 1.573427 12 C 2.548595 2.764367 2.722866 2.500138 2.720734 13 H 3.493109 3.750170 3.736592 2.739697 3.056073 14 H 2.769223 2.536338 3.019616 2.738962 2.555104 15 H 2.831867 3.163537 2.560589 3.465920 3.731200 16 H 2.849454 3.832656 2.719964 3.416436 4.195808 17 H 3.477099 4.282002 3.832874 2.662008 3.572436 18 H 3.385496 4.195197 4.077978 2.718079 3.584857 19 H 3.947240 4.978144 4.207565 3.987835 4.909927 20 H 2.816344 3.824005 2.673522 4.335643 4.970250 21 H 3.479547 4.322727 3.823149 4.340206 4.959016 22 H 2.164035 2.488207 3.063428 2.717309 2.941317 23 H 2.146397 2.512424 2.444265 3.987226 4.160490 11 12 13 14 15 11 H 0.000000 12 C 2.719795 0.000000 13 H 2.554920 1.090813 0.000000 14 H 3.053617 1.090851 1.782094 0.000000 15 H 3.730910 1.091596 1.763407 1.763203 0.000000 16 H 3.650803 2.722603 3.018565 3.736597 2.561222 17 H 2.454716 2.764927 2.536588 3.750383 3.165281 18 H 2.944060 4.292451 4.478327 4.980163 4.832467 19 H 4.163133 4.689059 4.859525 5.594904 4.867119 20 H 4.971623 4.564138 5.235752 5.235980 4.469395 21 H 4.960614 5.445521 6.022320 6.022406 5.658651 22 H 3.584848 4.292177 4.980073 4.477992 4.831881 23 H 4.909965 4.689049 5.594907 4.859733 4.866584 16 17 18 19 20 16 H 0.000000 17 H 1.744492 0.000000 18 H 3.063343 2.487687 0.000000 19 H 2.444137 2.512276 1.752039 0.000000 20 H 2.674391 3.824385 3.060855 2.473243 0.000000 21 H 3.823603 4.322504 2.467143 2.517310 1.756482 22 H 4.078141 4.194684 2.664092 3.815936 3.060888 23 H 4.208264 4.978181 3.815853 4.313450 2.473199 21 22 23 21 H 0.000000 22 H 2.467389 0.000000 23 H 2.517341 1.752028 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 -1.342581 -1.262769 0.157072 2 6 0 -2.108510 -0.000067 -0.247674 3 6 0 -1.342886 1.262638 0.157442 4 6 0 0.076987 1.272338 -0.421312 5 6 0 0.866446 0.000219 -0.169298 6 6 0 0.077035 -1.271889 -0.422209 7 1 0 0.645279 -2.140784 -0.079536 8 1 0 0.029966 -1.359341 -1.512675 9 8 0 1.062537 -0.000551 1.446930 10 1 0 1.547589 -0.787949 1.757250 11 1 0 1.549477 0.785477 1.757768 12 6 0 2.261342 0.000358 -0.747051 13 1 0 2.819324 0.891550 -0.456696 14 1 0 2.819663 -0.890544 -0.456313 15 1 0 2.175902 -0.000117 -1.835298 16 1 0 0.030313 1.360623 -1.511744 17 1 0 0.644701 2.141217 -0.077711 18 1 0 -1.298240 1.331837 1.248363 19 1 0 -1.865030 2.156672 -0.189704 20 1 0 -2.265107 0.000018 -1.332384 21 1 0 -3.098764 -0.000189 0.213658 22 1 0 -1.297706 -1.332255 1.247968 23 1 0 -1.864656 -2.156778 -0.190202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9437285 1.6693847 1.4742752 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 430.5445006441 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= 1.36D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/562420/Gau-4319.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= 6642432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1394 161. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1466 501. Error on total polarization charges = 0.01069 SCF Done: E(RB3LYP) = -350.934717045 A.U. after 1 cycles NFock= 1 Conv=0.26D-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 0.73810184D+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= 5.37D+01 2.34D+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= 3.23D+00 2.26D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 4.48D-02 3.03D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 7.34D-05 1.14D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 8.97D-08 3.50D-05. 35 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 1.06D-10 9.46D-07. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 8.60D-14 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 384 with 72 vectors. Isotropic polarizability for W= 0.000000 107.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.27218 -10.29634 -10.19613 -10.19612 -10.19150 Alpha occ. eigenvalues -- -10.17743 -10.17742 -10.17198 -1.16062 -0.87626 Alpha occ. eigenvalues -- -0.79902 -0.77439 -0.71537 -0.66854 -0.63756 Alpha occ. eigenvalues -- -0.63395 -0.59331 -0.51879 -0.51103 -0.47979 Alpha occ. eigenvalues -- -0.46807 -0.46067 -0.44785 -0.41338 -0.40867 Alpha occ. eigenvalues -- -0.40780 -0.40361 -0.38785 -0.36637 -0.33822 Alpha occ. eigenvalues -- -0.33239 -0.33039 Alpha virt. eigenvalues -- -0.03537 -0.00215 0.01128 0.01695 0.01816 Alpha virt. eigenvalues -- 0.03645 0.03789 0.04043 0.04827 0.05750 Alpha virt. eigenvalues -- 0.07072 0.07581 0.08145 0.08306 0.08728 Alpha virt. eigenvalues -- 0.09646 0.09723 0.11267 0.12028 0.12046 Alpha virt. eigenvalues -- 0.13072 0.13189 0.13674 0.13990 0.16033 Alpha virt. eigenvalues -- 0.16512 0.16849 0.17059 0.17186 0.17758 Alpha virt. eigenvalues -- 0.18001 0.18302 0.19313 0.20392 0.21075 Alpha virt. eigenvalues -- 0.21310 0.21952 0.22897 0.22957 0.24289 Alpha virt. eigenvalues -- 0.24392 0.25374 0.25537 0.26786 0.27309 Alpha virt. eigenvalues -- 0.27551 0.28200 0.29531 0.29616 0.30516 Alpha virt. eigenvalues -- 0.30748 0.31897 0.32161 0.34486 0.35788 Alpha virt. eigenvalues -- 0.39856 0.40302 0.42189 0.42963 0.43890 Alpha virt. eigenvalues -- 0.44695 0.46951 0.48306 0.50502 0.51831 Alpha virt. eigenvalues -- 0.51929 0.52376 0.53441 0.54343 0.55798 Alpha virt. eigenvalues -- 0.56010 0.57019 0.57621 0.58791 0.59708 Alpha virt. eigenvalues -- 0.60522 0.62010 0.62711 0.63734 0.64880 Alpha virt. eigenvalues -- 0.66464 0.66549 0.66770 0.68617 0.70088 Alpha virt. eigenvalues -- 0.71225 0.71256 0.71901 0.72630 0.73953 Alpha virt. eigenvalues -- 0.74014 0.76388 0.79526 0.83197 0.83256 Alpha virt. eigenvalues -- 0.84903 0.86034 0.87107 0.90975 0.91547 Alpha virt. eigenvalues -- 0.94169 0.95036 0.95097 0.97920 0.99095 Alpha virt. eigenvalues -- 0.99525 1.00937 1.05996 1.07555 1.09325 Alpha virt. eigenvalues -- 1.10381 1.12884 1.14775 1.17549 1.19454 Alpha virt. eigenvalues -- 1.20760 1.22359 1.23247 1.24289 1.25994 Alpha virt. eigenvalues -- 1.28052 1.29346 1.29984 1.31659 1.34360 Alpha virt. eigenvalues -- 1.34787 1.38217 1.38640 1.38912 1.39484 Alpha virt. eigenvalues -- 1.39802 1.42128 1.44966 1.45772 1.47684 Alpha virt. eigenvalues -- 1.48468 1.50636 1.54717 1.57497 1.62233 Alpha virt. eigenvalues -- 1.63884 1.71968 1.72664 1.73970 1.74989 Alpha virt. eigenvalues -- 1.78394 1.79383 1.81004 1.82363 1.86252 Alpha virt. eigenvalues -- 1.89839 1.90780 1.92896 1.94482 1.99424 Alpha virt. eigenvalues -- 1.99916 2.03899 2.04280 2.08822 2.09645 Alpha virt. eigenvalues -- 2.15628 2.18904 2.20098 2.20115 2.20609 Alpha virt. eigenvalues -- 2.24382 2.25162 2.28827 2.30197 2.31403 Alpha virt. eigenvalues -- 2.32717 2.33412 2.34392 2.37035 2.37671 Alpha virt. eigenvalues -- 2.38781 2.40777 2.42320 2.45360 2.47003 Alpha virt. eigenvalues -- 2.51145 2.52482 2.55246 2.55469 2.61644 Alpha virt. eigenvalues -- 2.61797 2.64750 2.68604 2.70976 2.74403 Alpha virt. eigenvalues -- 2.75130 2.77078 2.79453 2.82336 2.85038 Alpha virt. eigenvalues -- 2.86469 2.86546 2.87946 2.90785 2.91871 Alpha virt. eigenvalues -- 2.92283 2.95496 2.96033 2.99570 3.04250 Alpha virt. eigenvalues -- 3.17192 3.19934 3.21089 3.27754 3.28522 Alpha virt. eigenvalues -- 3.30333 3.31565 3.33167 3.34513 3.37659 Alpha virt. eigenvalues -- 3.43693 3.44925 3.46214 3.48703 3.49217 Alpha virt. eigenvalues -- 3.51012 3.53171 3.54334 3.56067 3.56816 Alpha virt. eigenvalues -- 3.58080 3.61184 3.63084 3.66480 3.68234 Alpha virt. eigenvalues -- 3.68562 3.68586 3.70043 3.71259 3.71400 Alpha virt. eigenvalues -- 3.74756 3.77980 3.80174 3.81431 3.87263 Alpha virt. eigenvalues -- 3.93160 3.97952 4.01096 4.05895 4.09330 Alpha virt. eigenvalues -- 4.21697 4.21896 4.24366 4.26875 4.27358 Alpha virt. eigenvalues -- 4.29210 4.32574 4.38591 4.43315 4.50920 Alpha virt. eigenvalues -- 4.52348 4.58269 4.58881 5.13283 5.50656 Alpha virt. eigenvalues -- 5.76102 6.88078 6.96961 6.99097 7.12996 Alpha virt. eigenvalues -- 7.17362 23.71202 23.87185 23.95469 23.97195 Alpha virt. eigenvalues -- 24.01309 24.01472 24.13744 49.88552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.492364 0.092933 -0.023837 0.214142 -0.045116 -0.003372 2 C 0.092933 5.284779 0.092626 -0.075574 0.075362 -0.075713 3 C -0.023837 0.092626 5.493261 -0.003659 -0.045319 0.214220 4 C 0.214142 -0.075574 -0.003659 6.004385 0.084202 -0.506235 5 C -0.045116 0.075362 -0.045319 0.084202 5.633506 0.084119 6 C -0.003372 -0.075713 0.214220 -0.506235 0.084119 6.003475 7 H 0.002409 0.003869 -0.007971 0.018683 0.023538 0.335302 8 H -0.048522 -0.003606 0.010645 -0.011116 -0.060886 0.461689 9 O 0.027058 -0.046422 0.027062 -0.011721 0.157797 -0.011926 10 H -0.019099 0.002434 0.005116 -0.001744 0.021451 0.002770 11 H 0.005103 0.002464 -0.019119 0.002761 0.021558 -0.001777 12 C -0.153183 0.028728 -0.153303 -0.062361 -0.256788 -0.061623 13 H -0.001374 -0.000065 0.005470 -0.060823 -0.027348 0.042352 14 H 0.005459 -0.000068 -0.001381 0.042354 -0.027289 -0.060844 15 H -0.003210 -0.001908 -0.003189 -0.015110 0.025551 -0.014997 16 H 0.010645 -0.003565 -0.048622 0.461707 -0.060855 -0.011179 17 H -0.007967 0.003838 0.002477 0.335265 0.023485 0.018678 18 H -0.020787 -0.036064 0.453683 -0.077028 0.010061 0.005750 19 H 0.017596 -0.043290 0.420460 -0.023246 -0.002837 -0.004716 20 H -0.075552 0.476890 -0.075562 -0.009983 0.026600 -0.009991 21 H -0.032204 0.408640 -0.032199 0.012863 -0.008859 0.012883 22 H 0.453700 -0.036071 -0.020809 0.005803 0.009988 -0.076999 23 H 0.420504 -0.043308 0.017598 -0.004730 -0.002818 -0.023272 7 8 9 10 11 12 1 C 0.002409 -0.048522 0.027058 -0.019099 0.005103 -0.153183 2 C 0.003869 -0.003606 -0.046422 0.002434 0.002464 0.028728 3 C -0.007971 0.010645 0.027062 0.005116 -0.019119 -0.153303 4 C 0.018683 -0.011116 -0.011721 -0.001744 0.002761 -0.062361 5 C 0.023538 -0.060886 0.157797 0.021451 0.021558 -0.256788 6 C 0.335302 0.461689 -0.011926 0.002770 -0.001777 -0.061623 7 H 0.534648 -0.025644 -0.005034 0.000371 0.000925 -0.025387 8 H -0.025644 0.509282 0.006614 -0.000239 -0.000192 -0.003899 9 O -0.005034 0.006614 7.620400 0.325295 0.325262 -0.173346 10 H 0.000371 -0.000239 0.325295 0.307173 -0.019397 0.011332 11 H 0.000925 -0.000192 0.325262 -0.019397 0.307162 0.011284 12 C -0.025387 -0.003899 -0.173346 0.011332 0.011284 5.992079 13 H -0.000390 -0.000174 -0.007028 0.000526 0.000136 0.414783 14 H 0.003750 0.000345 -0.007036 0.000135 0.000526 0.414770 15 H 0.000050 0.001117 0.005533 -0.000227 -0.000227 0.384482 16 H -0.000088 -0.001816 0.006609 -0.000193 -0.000238 -0.003851 17 H -0.000278 -0.000087 -0.005017 0.000925 0.000366 -0.025341 18 H -0.000023 -0.000319 0.001995 -0.000113 -0.000120 0.009783 19 H 0.000112 -0.000012 -0.001156 0.000015 0.000130 -0.001811 20 H -0.000004 0.000735 -0.000261 0.000019 0.000019 0.011972 21 H -0.000283 0.000006 0.000349 -0.000001 -0.000001 0.000140 22 H -0.005949 0.005949 0.002034 -0.000124 -0.000109 0.009780 23 H -0.004518 -0.007424 -0.001161 0.000131 0.000015 -0.001807 13 14 15 16 17 18 1 C -0.001374 0.005459 -0.003210 0.010645 -0.007967 -0.020787 2 C -0.000065 -0.000068 -0.001908 -0.003565 0.003838 -0.036064 3 C 0.005470 -0.001381 -0.003189 -0.048622 0.002477 0.453683 4 C -0.060823 0.042354 -0.015110 0.461707 0.335265 -0.077028 5 C -0.027348 -0.027289 0.025551 -0.060855 0.023485 0.010061 6 C 0.042352 -0.060844 -0.014997 -0.011179 0.018678 0.005750 7 H -0.000390 0.003750 0.000050 -0.000088 -0.000278 -0.000023 8 H -0.000174 0.000345 0.001117 -0.001816 -0.000087 -0.000319 9 O -0.007028 -0.007036 0.005533 0.006609 -0.005017 0.001995 10 H 0.000526 0.000135 -0.000227 -0.000193 0.000925 -0.000113 11 H 0.000136 0.000526 -0.000227 -0.000238 0.000366 -0.000120 12 C 0.414783 0.414770 0.384482 -0.003851 -0.025341 0.009783 13 H 0.509296 -0.020602 -0.022535 0.000345 0.003751 0.000006 14 H -0.020602 0.509297 -0.022556 -0.000173 -0.000391 0.000002 15 H -0.022535 -0.022556 0.481550 0.001112 0.000051 0.000007 16 H 0.000345 -0.000173 0.001112 0.509340 -0.025657 0.005951 17 H 0.003751 -0.000391 0.000051 -0.025657 0.534665 -0.005963 18 H 0.000006 0.000002 0.000007 0.005951 -0.005963 0.559421 19 H -0.000011 0.000013 0.000009 -0.007428 -0.004513 -0.034675 20 H 0.000001 0.000001 0.000005 0.000735 -0.000004 0.006789 21 H -0.000003 -0.000003 0.000002 0.000005 -0.000283 -0.007021 22 H 0.000002 0.000006 0.000007 -0.000319 -0.000023 0.000456 23 H 0.000013 -0.000011 0.000009 -0.000012 0.000112 -0.000096 19 20 21 22 23 1 C 0.017596 -0.075552 -0.032204 0.453700 0.420504 2 C -0.043290 0.476890 0.408640 -0.036071 -0.043308 3 C 0.420460 -0.075562 -0.032199 -0.020809 0.017598 4 C -0.023246 -0.009983 0.012863 0.005803 -0.004730 5 C -0.002837 0.026600 -0.008859 0.009988 -0.002818 6 C -0.004716 -0.009991 0.012883 -0.076999 -0.023272 7 H 0.000112 -0.000004 -0.000283 -0.005949 -0.004518 8 H -0.000012 0.000735 0.000006 0.005949 -0.007424 9 O -0.001156 -0.000261 0.000349 0.002034 -0.001161 10 H 0.000015 0.000019 -0.000001 -0.000124 0.000131 11 H 0.000130 0.000019 -0.000001 -0.000109 0.000015 12 C -0.001811 0.011972 0.000140 0.009780 -0.001807 13 H -0.000011 0.000001 -0.000003 0.000002 0.000013 14 H 0.000013 0.000001 -0.000003 0.000006 -0.000011 15 H 0.000009 0.000005 0.000002 0.000007 0.000009 16 H -0.007428 0.000735 0.000005 -0.000319 -0.000012 17 H -0.004513 -0.000004 -0.000283 -0.000023 0.000112 18 H -0.034675 0.006789 -0.007021 0.000456 -0.000096 19 H 0.569471 -0.006408 -0.004234 -0.000095 -0.000287 20 H -0.006408 0.574584 -0.037184 0.006788 -0.006407 21 H -0.004234 -0.037184 0.581839 -0.007010 -0.004236 22 H -0.000095 0.006788 -0.007010 0.559380 -0.034669 23 H -0.000287 -0.006407 -0.004236 -0.034669 0.569456 Mulliken charges: 1 1 C -0.307688 2 C -0.106911 3 C -0.307649 4 C -0.318834 5 C 0.340893 6 C -0.318592 7 H 0.151912 8 H 0.167554 9 O -0.235899 10 H 0.363442 11 H 0.363470 12 C -0.366432 13 H 0.163671 14 H 0.163699 15 H 0.184476 16 H 0.167545 17 H 0.151912 18 H 0.128303 19 H 0.126913 20 H 0.116217 21 H 0.116795 22 H 0.128284 23 H 0.126918 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052486 2 C 0.126101 3 C -0.052432 4 C 0.000623 5 C 0.340893 6 C 0.000874 9 O 0.491013 12 C 0.145414 APT charges: 1 1 C 0.120987 2 C 0.124789 3 C 0.121069 4 C -0.012507 5 C 0.881063 6 C -0.012405 7 H -0.025211 8 H 0.016124 9 O -0.765961 10 H 0.414520 11 H 0.414560 12 C -0.092968 13 H 0.009486 14 H 0.009485 15 H 0.053976 16 H 0.016068 17 H -0.025115 18 H -0.038814 19 H -0.037489 20 H -0.051116 21 H -0.044286 22 H -0.038778 23 H -0.037476 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044732 2 C 0.029387 3 C 0.044767 4 C -0.021554 5 C 0.881063 6 C -0.021493 9 O 0.063119 12 C -0.020021 Electronic spatial extent (au): = 994.8889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7988 Y= -0.0031 Z= 3.0319 Tot= 6.5435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9237 YY= -43.6956 ZZ= -39.2382 XY= -0.0027 XZ= 7.2033 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0288 YY= -3.7431 ZZ= 0.7143 XY= -0.0027 XZ= 7.2033 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.1861 YYY= -0.0106 ZZZ= 20.4843 XYY= 8.5843 XXY= -0.0019 XXZ= 15.3058 XZZ= 20.7727 YZZ= -0.0138 YYZ= 6.9126 XYZ= -0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -676.3330 YYYY= -352.2511 ZZZZ= -179.1149 XXXY= 0.0040 XXXZ= 27.6308 YYYX= -0.0177 YYYZ= -0.0222 ZZZX= 37.8865 ZZZY= -0.0239 XXYY= -166.2952 XXZZ= -127.0195 YYZZ= -88.3279 XXYZ= 0.0013 YYXZ= 15.7787 ZZXY= -0.0080 N-N= 4.305445006441D+02 E-N=-1.664618941561D+03 KE= 3.492527328385D+02 Exact polarizability: 112.428 0.000 106.777 -0.519 -0.001 102.780 Approx polarizability: 112.989 -0.000 113.530 1.296 -0.003 117.105 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 --- -69.8240 -25.6173 -19.5418 0.0011 0.0012 0.0014 Low frequencies --- 74.7975 134.6427 200.6823 Diagonal vibrational polarizability: 15.8824863 845.4374644 35.3835915 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 -- 48.4839 134.5643 200.6428 Red. masses -- 1.0370 2.8026 2.2662 Frc consts -- 0.0014 0.0299 0.0538 IR Inten -- 73.5210 4.2721 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.07 0.02 -0.02 -0.06 -0.05 -0.16 2 6 -0.00 0.02 -0.00 -0.01 -0.00 -0.20 0.00 0.04 -0.00 3 6 0.01 0.00 0.01 -0.07 -0.02 -0.02 0.06 -0.05 0.16 4 6 0.00 -0.02 0.00 -0.01 0.02 0.13 -0.02 -0.03 -0.03 5 6 -0.00 -0.02 0.00 -0.01 0.00 0.07 -0.00 -0.01 0.00 6 6 -0.01 -0.02 0.00 -0.01 -0.01 0.13 0.02 -0.03 0.03 7 1 -0.03 -0.02 0.04 -0.05 0.01 0.26 -0.01 -0.00 0.16 8 1 0.02 -0.03 0.00 0.09 -0.12 0.14 0.17 -0.10 0.03 9 8 0.00 -0.02 0.00 0.19 0.00 0.04 0.00 0.17 0.00 10 1 0.61 0.32 -0.07 0.22 -0.01 -0.02 -0.11 0.15 0.12 11 1 -0.60 0.32 0.07 0.25 -0.01 -0.03 0.11 0.15 -0.11 12 6 -0.00 0.00 -0.00 -0.08 0.00 -0.11 -0.00 -0.06 -0.00 13 1 0.01 -0.03 0.08 -0.04 0.00 -0.18 0.00 -0.03 -0.11 14 1 -0.01 -0.03 -0.08 -0.04 0.00 -0.18 -0.00 -0.03 0.10 15 1 -0.00 0.09 -0.00 -0.21 -0.00 -0.10 -0.00 -0.19 -0.00 16 1 -0.02 -0.03 0.00 0.09 0.12 0.14 -0.17 -0.10 -0.03 17 1 0.03 -0.02 -0.04 -0.05 -0.01 0.26 0.01 -0.00 -0.16 18 1 0.00 -0.00 0.02 -0.20 -0.11 -0.01 0.20 -0.25 0.17 19 1 0.02 0.01 0.02 -0.03 0.00 -0.01 0.05 0.02 0.38 20 1 0.00 0.03 -0.00 0.23 -0.00 -0.24 0.00 0.21 -0.00 21 1 -0.00 0.02 -0.00 -0.11 -0.00 -0.41 -0.00 0.01 -0.00 22 1 -0.01 0.00 -0.02 -0.20 0.11 -0.01 -0.20 -0.25 -0.17 23 1 -0.02 0.01 -0.02 -0.03 -0.01 -0.01 -0.05 0.02 -0.38 4 5 6 A A A Frequencies -- 252.6074 287.0617 294.9428 Red. masses -- 1.0419 2.1234 2.6055 Frc consts -- 0.0392 0.1031 0.1335 IR Inten -- 0.3534 3.0599 6.1788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.05 0.03 -0.00 -0.07 -0.01 -0.10 2 6 0.00 -0.01 -0.00 0.00 0.07 -0.00 -0.15 0.00 0.09 3 6 -0.00 -0.01 0.00 0.05 0.03 0.01 -0.07 0.01 -0.10 4 6 -0.01 0.01 -0.02 -0.02 -0.08 -0.10 -0.03 -0.05 -0.04 5 6 -0.00 0.01 0.00 -0.00 -0.04 -0.00 0.03 -0.00 0.04 6 6 0.01 0.01 0.02 0.02 -0.09 0.10 -0.03 0.05 -0.04 7 1 0.02 0.02 0.04 -0.04 -0.04 0.31 -0.09 -0.02 -0.09 8 1 0.03 -0.02 0.02 0.13 -0.29 0.11 0.03 0.15 -0.05 9 8 -0.00 0.03 -0.00 -0.00 -0.10 -0.00 0.20 -0.00 0.06 10 1 -0.09 -0.02 0.01 -0.09 -0.18 -0.06 0.25 -0.00 -0.02 11 1 0.09 -0.02 -0.01 0.08 -0.18 0.06 0.26 -0.01 -0.02 12 6 -0.00 -0.03 -0.00 -0.00 0.20 -0.00 0.06 0.00 0.09 13 1 0.22 -0.30 0.44 -0.17 0.27 0.10 0.04 0.00 0.14 14 1 -0.22 -0.30 -0.44 0.17 0.27 -0.10 0.04 0.01 0.13 15 1 -0.00 0.55 -0.00 -0.00 0.33 -0.00 0.14 0.01 0.09 16 1 -0.03 -0.02 -0.02 -0.13 -0.28 -0.11 0.02 -0.16 -0.05 17 1 -0.02 0.02 -0.04 0.04 -0.04 -0.31 -0.09 0.02 -0.11 18 1 0.01 -0.01 0.00 0.13 0.01 0.01 -0.08 0.18 -0.11 19 1 -0.01 -0.01 0.01 0.08 0.07 0.05 -0.03 -0.02 -0.24 20 1 0.00 -0.01 -0.00 0.01 0.10 -0.00 -0.46 0.00 0.13 21 1 0.00 -0.01 -0.00 0.00 0.08 -0.00 -0.03 0.00 0.36 22 1 -0.01 -0.01 -0.00 -0.12 0.01 -0.00 -0.09 -0.18 -0.11 23 1 0.01 -0.01 -0.01 -0.08 0.06 -0.05 -0.03 0.02 -0.24 7 8 9 A A A Frequencies -- 344.6654 407.6651 412.6369 Red. masses -- 1.9665 3.5831 2.2655 Frc consts -- 0.1376 0.3508 0.2273 IR Inten -- 0.9434 48.5455 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.08 0.04 0.02 0.01 -0.08 -0.05 0.04 2 6 -0.04 0.00 -0.09 0.04 -0.00 -0.05 -0.00 -0.01 -0.00 3 6 -0.02 -0.08 0.08 0.04 -0.02 0.01 0.08 -0.05 -0.04 4 6 -0.06 -0.03 -0.05 -0.03 -0.04 -0.10 0.11 -0.07 0.07 5 6 0.01 0.00 -0.04 -0.04 -0.00 -0.10 0.00 -0.11 0.00 6 6 -0.06 0.03 -0.05 -0.03 0.04 -0.10 -0.11 -0.07 -0.07 7 1 -0.08 -0.02 -0.14 0.01 -0.01 -0.34 -0.13 -0.17 -0.29 8 1 -0.18 0.10 -0.05 -0.15 0.25 -0.12 -0.25 0.15 -0.09 9 8 0.07 -0.00 -0.07 0.02 0.00 0.36 0.00 0.13 -0.00 10 1 0.09 -0.00 -0.10 0.12 0.02 0.25 -0.08 0.15 0.19 11 1 0.09 -0.00 -0.10 0.11 -0.02 0.25 0.08 0.15 -0.19 12 6 0.09 0.00 0.12 -0.07 0.00 -0.08 0.00 0.12 0.00 13 1 0.04 -0.00 0.23 -0.06 0.01 -0.15 -0.17 0.18 0.13 14 1 0.04 0.00 0.22 -0.06 -0.01 -0.16 0.17 0.18 -0.13 15 1 0.30 0.00 0.10 -0.19 0.00 -0.08 0.00 0.30 0.00 16 1 -0.18 -0.10 -0.05 -0.15 -0.25 -0.12 0.25 0.15 0.09 17 1 -0.08 0.02 -0.15 0.02 0.01 -0.33 0.13 -0.17 0.29 18 1 0.07 -0.31 0.09 0.14 -0.12 0.01 0.03 -0.02 -0.04 19 1 -0.01 0.02 0.31 0.03 0.01 0.12 0.14 -0.03 -0.08 20 1 0.17 0.00 -0.12 0.12 -0.00 -0.06 -0.00 -0.05 -0.00 21 1 -0.11 0.00 -0.26 0.01 0.00 -0.12 -0.00 0.10 0.00 22 1 0.07 0.31 0.09 0.14 0.12 0.01 -0.03 -0.02 0.04 23 1 -0.01 -0.02 0.31 0.03 -0.01 0.13 -0.14 -0.03 0.08 10 11 12 A A A Frequencies -- 463.2872 468.2657 477.7762 Red. masses -- 2.3661 2.7174 3.1608 Frc consts -- 0.2992 0.3511 0.4251 IR Inten -- 14.9716 89.8664 1.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 0.01 0.09 -0.01 -0.14 -0.12 0.06 2 6 0.15 -0.00 0.00 -0.10 -0.00 -0.03 -0.00 -0.09 0.00 3 6 0.03 0.08 0.01 0.01 -0.09 -0.01 0.14 -0.12 -0.06 4 6 -0.03 -0.01 -0.04 0.03 -0.12 0.01 0.10 0.14 -0.11 5 6 -0.07 0.00 0.18 0.14 0.00 0.24 -0.00 0.13 -0.00 6 6 -0.03 0.01 -0.04 0.03 0.12 0.01 -0.10 0.14 0.11 7 1 0.03 -0.06 -0.31 -0.08 -0.02 -0.18 -0.01 0.17 0.02 8 1 -0.12 0.31 -0.06 0.01 0.37 -0.00 -0.18 0.15 0.11 9 8 0.06 -0.00 -0.08 -0.07 -0.00 -0.05 -0.00 -0.06 0.00 10 1 0.08 -0.01 -0.12 -0.17 -0.02 0.07 0.10 -0.09 -0.21 11 1 0.08 0.01 -0.12 -0.18 0.02 0.08 -0.09 -0.09 0.20 12 6 -0.15 0.00 0.09 0.03 -0.00 -0.10 0.00 0.03 -0.00 13 1 -0.12 -0.00 0.05 0.12 0.00 -0.27 0.02 0.03 -0.03 14 1 -0.12 0.00 0.05 0.12 -0.00 -0.27 -0.02 0.03 0.03 15 1 -0.21 0.00 0.10 -0.33 -0.00 -0.07 0.00 -0.01 -0.00 16 1 -0.12 -0.31 -0.06 0.01 -0.37 -0.00 0.19 0.16 -0.11 17 1 0.03 0.06 -0.31 -0.08 0.02 -0.18 0.01 0.17 -0.02 18 1 -0.00 0.22 -0.00 0.01 -0.17 0.00 0.30 -0.28 -0.06 19 1 -0.03 -0.00 -0.13 0.11 -0.00 0.07 0.00 -0.11 0.19 20 1 0.37 -0.00 -0.03 -0.17 -0.00 -0.02 -0.00 -0.17 0.00 21 1 0.05 0.00 -0.22 -0.06 0.00 0.06 0.00 0.14 0.00 22 1 -0.00 -0.22 0.00 0.01 0.17 0.00 -0.30 -0.28 0.06 23 1 -0.03 0.00 -0.13 0.11 0.00 0.07 -0.00 -0.11 -0.19 13 14 15 A A A Frequencies -- 574.2231 749.2573 774.2182 Red. masses -- 1.8836 2.7913 1.5110 Frc consts -- 0.3659 0.9233 0.5336 IR Inten -- 1.5824 16.0083 2.2968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.05 0.05 0.10 -0.00 0.06 0.03 0.04 2 6 0.03 0.00 0.03 0.03 0.00 0.03 -0.00 0.06 -0.00 3 6 -0.08 0.06 0.05 0.05 -0.10 -0.00 -0.06 0.04 -0.04 4 6 -0.04 -0.03 0.03 0.01 -0.20 0.07 -0.07 -0.02 -0.08 5 6 0.08 0.00 -0.05 -0.05 -0.00 -0.15 0.00 -0.07 0.00 6 6 -0.04 0.03 0.03 0.01 0.20 0.07 0.07 -0.02 0.08 7 1 -0.03 -0.03 -0.13 0.04 0.24 0.10 0.08 -0.16 -0.30 8 1 -0.18 0.12 0.03 -0.02 0.08 0.08 -0.18 0.31 0.06 9 8 -0.02 -0.00 0.02 0.03 -0.00 -0.04 0.01 -0.01 -0.00 10 1 -0.08 -0.00 0.09 -0.15 -0.02 0.15 -0.02 -0.00 0.04 11 1 -0.08 0.00 0.09 -0.15 0.02 0.15 -0.05 0.01 0.05 12 6 0.17 0.00 -0.08 -0.12 -0.00 0.02 -0.00 -0.02 -0.00 13 1 0.17 -0.00 -0.06 -0.21 -0.01 0.20 -0.07 0.01 0.04 14 1 0.17 0.00 -0.06 -0.21 0.01 0.20 0.06 0.02 -0.03 15 1 0.20 -0.00 -0.09 0.17 0.00 -0.00 0.00 0.04 -0.00 16 1 -0.18 -0.12 0.03 -0.02 -0.08 0.08 0.18 0.31 -0.06 17 1 -0.03 0.03 -0.13 0.04 -0.24 0.10 -0.07 -0.16 0.29 18 1 -0.21 0.31 0.04 -0.10 0.14 -0.01 0.18 -0.24 -0.03 19 1 -0.05 -0.04 -0.24 0.22 -0.12 -0.30 -0.09 0.16 0.31 20 1 0.37 0.00 -0.02 0.14 -0.00 0.01 -0.01 -0.04 -0.00 21 1 -0.12 0.00 -0.31 -0.01 0.00 -0.06 0.00 -0.04 0.00 22 1 -0.21 -0.31 0.04 -0.10 -0.14 -0.01 -0.18 -0.23 0.03 23 1 -0.05 0.04 -0.24 0.22 0.12 -0.30 0.08 0.15 -0.29 16 17 18 A A A Frequencies -- 775.5416 844.6591 864.9340 Red. masses -- 1.2408 2.6417 1.4332 Frc consts -- 0.4397 1.1104 0.6317 IR Inten -- 305.6897 24.0940 7.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.01 0.16 -0.06 -0.02 0.01 0.01 2 6 -0.01 -0.00 -0.02 0.22 -0.00 0.08 -0.09 -0.00 0.10 3 6 -0.01 0.03 0.00 -0.01 -0.16 -0.06 -0.02 -0.01 0.01 4 6 0.01 0.04 -0.01 -0.12 0.03 -0.03 0.02 -0.02 -0.09 5 6 0.01 0.01 -0.00 0.02 -0.00 0.06 0.03 -0.00 0.03 6 6 -0.00 -0.04 -0.02 -0.12 -0.03 -0.03 0.02 0.02 -0.09 7 1 0.04 -0.02 -0.03 -0.33 -0.09 0.18 -0.08 0.07 0.21 8 1 0.01 -0.01 -0.02 0.00 -0.13 -0.02 0.26 -0.18 -0.07 9 8 0.09 0.00 -0.04 0.02 -0.00 0.00 0.02 -0.00 0.00 10 1 -0.42 -0.07 0.53 -0.08 -0.02 0.12 -0.03 -0.01 0.05 11 1 -0.42 0.07 0.53 -0.08 0.02 0.12 -0.03 0.01 0.05 12 6 -0.02 0.00 -0.01 0.05 -0.00 -0.01 -0.02 -0.00 0.03 13 1 -0.05 -0.01 0.07 0.07 0.00 -0.06 0.01 0.01 -0.06 14 1 -0.06 0.01 0.07 0.07 -0.00 -0.06 0.01 -0.01 -0.06 15 1 0.05 -0.00 -0.02 -0.05 0.00 -0.00 -0.19 0.00 0.05 16 1 -0.02 -0.03 -0.01 0.00 0.13 -0.02 0.26 0.18 -0.07 17 1 0.05 0.04 -0.08 -0.33 0.09 0.18 -0.07 -0.07 0.21 18 1 0.00 -0.03 0.01 0.03 -0.05 -0.06 0.21 0.12 -0.01 19 1 -0.04 0.03 0.06 -0.24 -0.31 -0.10 -0.02 -0.01 0.01 20 1 -0.07 0.00 -0.01 0.12 -0.00 0.10 0.45 -0.00 0.01 21 1 0.01 0.00 0.03 0.26 -0.00 0.16 -0.33 -0.00 -0.42 22 1 0.03 0.06 0.00 0.03 0.05 -0.06 0.21 -0.12 -0.01 23 1 -0.05 -0.06 0.10 -0.23 0.31 -0.11 -0.01 0.01 0.01 19 20 21 A A A Frequencies -- 877.2024 914.1434 955.2967 Red. masses -- 2.0410 1.3174 1.4031 Frc consts -- 0.9253 0.6486 0.7544 IR Inten -- 2.9129 0.0058 10.5130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.05 -0.01 -0.00 -0.08 0.05 0.05 0.01 2 6 -0.00 0.12 0.00 0.00 -0.04 -0.00 -0.00 -0.04 -0.00 3 6 0.07 -0.07 -0.05 0.01 -0.00 0.08 -0.05 0.05 -0.01 4 6 -0.10 -0.09 0.04 0.01 -0.00 -0.07 0.07 -0.05 0.03 5 6 0.00 0.11 0.00 0.00 -0.02 -0.00 0.00 0.05 -0.00 6 6 0.10 -0.09 -0.04 -0.01 -0.00 0.07 -0.07 -0.05 -0.03 7 1 0.25 -0.06 -0.19 -0.07 -0.12 -0.13 -0.19 -0.09 0.07 8 1 0.03 0.05 -0.05 0.01 0.24 0.05 -0.06 -0.15 -0.02 9 8 0.00 0.03 0.00 0.00 0.04 -0.00 0.00 0.06 -0.00 10 1 0.03 -0.07 -0.32 0.01 -0.10 -0.38 0.01 -0.12 -0.48 11 1 -0.03 -0.07 0.33 -0.01 -0.10 0.38 -0.01 -0.12 0.48 12 6 -0.00 0.04 0.00 -0.00 -0.03 -0.00 -0.00 0.02 -0.00 13 1 0.28 -0.11 -0.09 -0.13 0.04 0.05 0.09 -0.03 -0.02 14 1 -0.28 -0.11 0.09 0.13 0.04 -0.05 -0.09 -0.03 0.02 15 1 -0.00 -0.15 0.00 0.00 0.05 -0.00 0.00 -0.06 -0.00 16 1 -0.03 0.05 0.05 -0.01 0.24 -0.05 0.06 -0.15 0.02 17 1 -0.25 -0.06 0.19 0.07 -0.12 0.13 0.19 -0.09 -0.07 18 1 0.04 0.02 -0.05 -0.01 0.31 0.06 -0.05 -0.19 0.01 19 1 0.21 -0.01 -0.12 -0.04 -0.14 -0.20 0.03 0.16 0.17 20 1 0.00 0.13 0.00 -0.00 0.25 0.00 0.00 -0.26 -0.00 21 1 -0.00 0.33 -0.00 0.00 -0.17 0.00 -0.00 -0.19 -0.00 22 1 -0.04 0.01 0.05 0.01 0.31 -0.06 0.05 -0.19 -0.01 23 1 -0.21 -0.01 0.12 0.04 -0.14 0.20 -0.03 0.16 -0.17 22 23 24 A A A Frequencies -- 964.2363 1011.2124 1025.9202 Red. masses -- 2.1403 1.3481 1.5886 Frc consts -- 1.1724 0.8122 0.9851 IR Inten -- 19.6842 0.5073 1.1145 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.05 0.00 -0.03 0.04 -0.08 0.05 -0.01 2 6 0.06 -0.00 0.00 0.00 0.06 -0.00 0.02 -0.00 0.06 3 6 0.02 0.11 -0.05 -0.00 -0.03 -0.04 -0.08 -0.05 -0.01 4 6 -0.10 -0.10 0.01 -0.02 0.04 0.03 0.09 0.02 0.00 5 6 -0.09 0.00 0.08 -0.00 -0.05 -0.00 -0.04 -0.00 0.04 6 6 -0.10 0.10 0.01 0.02 0.04 -0.03 0.09 -0.02 0.00 7 1 -0.10 0.17 0.20 0.05 0.09 0.06 0.18 -0.02 -0.13 8 1 0.23 0.03 0.01 0.23 -0.01 -0.04 0.23 0.19 -0.03 9 8 -0.00 0.00 0.01 0.00 0.03 0.00 -0.02 0.00 0.01 10 1 -0.00 -0.00 0.00 0.00 -0.05 -0.23 0.04 0.01 -0.06 11 1 -0.00 0.00 0.00 -0.00 -0.05 0.23 0.04 -0.01 -0.05 12 6 0.07 0.00 -0.10 0.00 -0.11 0.00 -0.04 -0.00 -0.10 13 1 0.03 -0.04 0.11 -0.44 0.13 0.13 -0.12 -0.05 0.23 14 1 0.03 0.04 0.11 0.44 0.13 -0.13 -0.12 0.05 0.23 15 1 0.41 -0.00 -0.12 -0.00 0.19 0.00 0.48 0.00 -0.13 16 1 0.23 -0.03 0.01 -0.24 -0.01 0.04 0.23 -0.19 -0.03 17 1 -0.10 -0.17 0.20 -0.05 0.09 -0.06 0.18 0.02 -0.13 18 1 0.29 -0.09 -0.04 -0.16 -0.16 -0.02 -0.03 -0.10 -0.01 19 1 0.03 0.23 0.24 0.02 0.00 0.01 -0.30 -0.15 0.07 20 1 0.02 -0.00 0.01 -0.00 -0.12 -0.00 0.12 -0.00 0.04 21 1 0.07 -0.00 0.03 0.00 0.32 0.00 -0.04 0.00 -0.06 22 1 0.29 0.09 -0.04 0.16 -0.16 0.02 -0.03 0.10 -0.01 23 1 0.03 -0.23 0.24 -0.02 0.00 -0.01 -0.30 0.15 0.07 25 26 27 A A A Frequencies -- 1042.3247 1082.3607 1121.1553 Red. masses -- 1.9294 1.9182 1.1193 Frc consts -- 1.2350 1.3240 0.8289 IR Inten -- 4.2871 0.0000 2.3681 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.05 -0.02 0.11 -0.09 -0.00 -0.02 0.01 -0.01 2 6 -0.12 0.00 0.02 0.00 0.16 0.00 0.00 -0.01 -0.00 3 6 0.12 -0.05 -0.02 -0.12 -0.09 0.00 0.02 0.01 0.01 4 6 -0.04 0.10 0.04 0.08 -0.01 -0.03 -0.02 0.02 -0.03 5 6 -0.03 -0.00 0.06 0.00 0.01 -0.00 0.00 -0.05 -0.00 6 6 -0.04 -0.10 0.04 -0.08 -0.01 0.03 0.02 0.02 0.03 7 1 -0.23 -0.26 -0.06 -0.09 -0.00 0.05 -0.30 -0.19 0.03 8 1 -0.12 0.05 0.03 -0.24 -0.13 0.05 0.27 0.22 -0.01 9 8 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.03 11 1 0.01 -0.00 -0.01 0.01 -0.01 0.02 0.01 -0.00 -0.03 12 6 -0.02 0.00 -0.09 -0.00 0.03 0.00 -0.00 0.06 0.00 13 1 -0.08 -0.05 0.19 0.08 -0.02 -0.02 0.21 -0.06 -0.05 14 1 -0.08 0.05 0.19 -0.08 -0.02 0.02 -0.21 -0.06 0.05 15 1 0.42 0.00 -0.11 -0.00 -0.04 0.00 -0.00 -0.12 0.00 16 1 -0.12 -0.05 0.03 0.24 -0.13 -0.05 -0.27 0.22 0.01 17 1 -0.23 0.26 -0.06 0.09 -0.00 -0.05 0.30 -0.19 -0.03 18 1 0.12 0.14 -0.04 -0.16 -0.09 0.00 -0.23 -0.10 0.02 19 1 0.27 -0.00 -0.14 -0.33 -0.22 -0.00 -0.10 -0.07 -0.02 20 1 0.13 0.00 -0.03 -0.00 0.47 0.00 -0.00 -0.27 0.00 21 1 -0.21 0.00 -0.19 0.00 0.36 0.00 0.00 0.38 0.00 22 1 0.12 -0.14 -0.04 0.16 -0.09 -0.00 0.23 -0.10 -0.02 23 1 0.27 -0.00 -0.14 0.33 -0.22 0.00 0.10 -0.07 0.02 28 29 30 A A A Frequencies -- 1154.6624 1177.1485 1180.2016 Red. masses -- 2.2349 2.4317 1.3642 Frc consts -- 1.7555 1.9853 1.1195 IR Inten -- 24.8520 38.8185 6.5397 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.13 -0.05 -0.05 0.03 0.04 -0.05 -0.03 2 6 -0.01 0.00 -0.13 0.06 -0.00 -0.03 0.00 0.07 -0.00 3 6 0.02 -0.02 0.13 -0.05 0.05 0.02 -0.04 -0.05 0.03 4 6 -0.00 -0.01 -0.13 0.01 -0.03 -0.03 0.06 -0.01 -0.06 5 6 -0.06 -0.00 0.14 0.29 -0.00 -0.02 0.00 0.04 -0.00 6 6 -0.00 0.01 -0.13 0.01 0.03 -0.03 -0.06 -0.01 0.06 7 1 0.10 0.19 0.16 -0.40 -0.19 0.10 0.09 0.05 -0.02 8 1 0.04 -0.26 -0.10 0.01 -0.09 -0.02 0.10 0.18 0.04 9 8 0.01 -0.00 0.02 -0.03 0.00 0.02 -0.00 -0.02 0.00 10 1 0.00 -0.02 0.01 0.09 0.04 -0.05 -0.00 0.02 0.11 11 1 0.00 0.02 0.01 0.09 -0.04 -0.05 0.00 0.02 -0.11 12 6 0.01 0.00 -0.07 -0.15 -0.00 -0.03 -0.00 0.01 -0.00 13 1 0.02 -0.06 0.10 -0.27 -0.02 0.26 0.01 0.01 -0.01 14 1 0.02 0.06 0.10 -0.27 0.02 0.26 -0.01 0.01 0.02 15 1 0.25 -0.00 -0.08 0.20 0.00 -0.05 0.00 0.02 -0.00 16 1 0.04 0.27 -0.10 0.02 0.08 -0.02 -0.10 0.18 -0.04 17 1 0.10 -0.19 0.16 -0.40 0.19 0.10 -0.10 0.06 0.03 18 1 -0.23 0.21 0.12 -0.05 -0.00 0.03 -0.34 -0.11 0.04 19 1 0.07 -0.12 -0.22 0.07 0.14 0.06 0.44 0.19 -0.10 20 1 -0.28 -0.00 -0.08 -0.09 0.00 -0.00 -0.00 -0.11 0.00 21 1 0.12 -0.00 0.17 0.12 0.00 0.10 0.00 -0.29 0.00 22 1 -0.23 -0.21 0.12 -0.06 0.01 0.03 0.34 -0.11 -0.04 23 1 0.07 0.12 -0.22 0.08 -0.14 0.05 -0.44 0.19 0.10 31 32 33 A A A Frequencies -- 1278.7189 1282.1763 1310.9034 Red. masses -- 1.2859 1.4664 1.2762 Frc consts -- 1.2388 1.4204 1.2921 IR Inten -- 9.3172 13.5162 3.7739 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.06 -0.00 0.03 -0.08 -0.05 0.02 0.02 2 6 -0.02 0.00 -0.10 -0.00 -0.04 -0.00 0.05 -0.00 0.03 3 6 0.01 -0.00 0.06 0.00 0.03 0.08 -0.05 -0.02 0.02 4 6 -0.02 0.01 0.03 -0.02 -0.05 -0.03 0.03 0.02 -0.02 5 6 -0.00 -0.00 -0.07 0.00 0.13 -0.00 -0.10 0.00 -0.03 6 6 -0.02 -0.01 0.03 0.02 -0.05 0.03 0.03 -0.02 -0.02 7 1 -0.15 -0.11 -0.01 0.06 -0.05 -0.06 -0.22 -0.17 -0.00 8 1 0.37 0.25 -0.02 -0.35 -0.07 0.05 0.30 0.15 -0.06 9 8 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 10 1 -0.01 0.01 0.00 -0.00 0.02 0.09 -0.04 -0.01 0.01 11 1 -0.01 -0.01 0.00 0.00 0.02 -0.09 -0.03 0.01 0.01 12 6 0.01 0.00 0.03 -0.00 -0.05 0.00 0.03 -0.00 0.01 13 1 -0.01 0.04 -0.07 -0.14 0.05 -0.01 0.04 0.02 -0.09 14 1 -0.01 -0.04 -0.07 0.14 0.05 0.00 0.04 -0.02 -0.09 15 1 -0.07 -0.00 0.03 -0.00 0.15 0.00 -0.01 0.00 0.01 16 1 0.36 -0.25 -0.01 0.36 -0.08 -0.05 0.30 -0.15 -0.06 17 1 -0.15 0.11 -0.01 -0.06 -0.05 0.06 -0.22 0.17 -0.00 18 1 0.29 0.28 0.03 -0.15 0.06 0.08 -0.24 -0.09 0.04 19 1 -0.18 -0.15 -0.04 -0.02 -0.02 -0.02 0.40 0.22 -0.03 20 1 -0.19 0.00 -0.07 -0.00 -0.51 -0.00 0.06 0.00 0.03 21 1 0.06 -0.00 0.07 0.00 0.52 0.00 0.06 -0.00 0.06 22 1 0.29 -0.29 0.03 0.15 0.05 -0.08 -0.24 0.09 0.04 23 1 -0.18 0.15 -0.04 0.01 -0.02 0.02 0.40 -0.22 -0.03 34 35 36 A A A Frequencies -- 1320.8594 1368.5722 1375.2739 Red. masses -- 1.5111 1.5336 1.3820 Frc consts -- 1.5533 1.6923 1.5401 IR Inten -- 8.5509 9.1839 0.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 0.02 0.03 0.01 0.10 -0.03 -0.01 2 6 -0.00 -0.03 0.00 0.00 0.02 -0.00 0.00 -0.09 -0.00 3 6 -0.02 -0.02 -0.04 -0.02 0.03 -0.01 -0.10 -0.03 0.01 4 6 -0.03 -0.03 0.02 0.10 -0.09 0.00 0.03 0.02 -0.00 5 6 0.00 0.17 0.00 0.00 0.09 0.00 -0.00 -0.04 -0.00 6 6 0.03 -0.03 -0.02 -0.10 -0.09 -0.00 -0.03 0.02 0.00 7 1 -0.43 -0.27 0.11 0.23 0.10 -0.07 -0.00 0.04 -0.00 8 1 0.06 0.12 -0.03 0.43 0.22 -0.06 0.09 0.01 -0.00 9 8 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.03 0.15 0.01 0.02 0.07 -0.00 -0.01 -0.03 11 1 0.01 0.03 -0.15 -0.01 0.02 -0.07 0.00 -0.01 0.03 12 6 0.00 -0.07 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.00 13 1 -0.15 0.06 -0.05 -0.03 0.02 -0.07 0.04 -0.02 0.02 14 1 0.15 0.06 0.05 0.03 0.02 0.07 -0.04 -0.02 -0.02 15 1 -0.00 0.24 -0.00 0.00 0.14 -0.00 -0.00 -0.08 0.00 16 1 -0.06 0.12 0.03 -0.43 0.22 0.06 -0.09 0.01 0.00 17 1 0.44 -0.27 -0.11 -0.23 0.10 0.07 0.00 0.04 0.00 18 1 0.11 -0.05 -0.05 0.21 0.06 -0.02 0.30 0.22 -0.02 19 1 0.09 0.05 -0.01 -0.27 -0.10 0.05 0.30 0.22 0.04 20 1 -0.00 0.38 -0.00 0.00 -0.18 -0.00 -0.00 0.07 0.00 21 1 -0.00 -0.05 -0.00 0.00 0.05 0.00 -0.00 0.60 -0.00 22 1 -0.11 -0.05 0.05 -0.21 0.06 0.02 -0.30 0.22 0.02 23 1 -0.10 0.06 0.01 0.27 -0.10 -0.05 -0.30 0.22 -0.04 37 38 39 A A A Frequencies -- 1384.2894 1385.2362 1409.9400 Red. masses -- 1.4493 1.5055 1.5910 Frc consts -- 1.6363 1.7021 1.8634 IR Inten -- 0.0937 9.2683 11.8249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 -0.11 0.05 -0.00 -0.04 0.05 -0.00 2 6 0.00 -0.16 -0.00 0.06 0.00 -0.03 0.02 0.00 0.00 3 6 0.03 0.07 -0.01 -0.11 -0.05 -0.00 -0.04 -0.05 -0.00 4 6 0.02 -0.03 -0.01 0.07 -0.00 0.00 -0.11 0.06 0.02 5 6 -0.00 0.00 0.00 -0.05 -0.00 0.03 0.11 -0.00 -0.00 6 6 -0.02 -0.03 0.01 0.07 0.00 0.00 -0.11 -0.06 0.02 7 1 0.21 0.11 -0.01 -0.00 -0.03 0.04 0.44 0.21 -0.17 8 1 -0.01 0.07 0.01 -0.33 -0.07 0.03 0.27 0.01 -0.01 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.03 0.02 -0.01 11 1 0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 -0.02 -0.01 12 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.05 0.00 0.01 13 1 0.01 -0.00 0.00 0.03 -0.02 0.03 0.07 -0.07 0.00 14 1 -0.00 -0.00 -0.00 0.03 0.02 0.03 0.07 0.07 0.00 15 1 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.07 -0.00 0.00 16 1 0.00 0.07 -0.01 -0.33 0.07 0.03 0.27 -0.01 -0.01 17 1 -0.21 0.11 0.01 0.00 0.02 0.04 0.44 -0.21 -0.17 18 1 -0.27 -0.26 0.02 0.48 0.23 -0.04 0.09 0.07 -0.02 19 1 0.00 0.06 0.01 0.22 0.14 -0.00 0.29 0.13 -0.03 20 1 -0.00 0.68 0.00 -0.14 -0.01 -0.00 0.08 -0.00 0.00 21 1 0.00 0.27 0.00 0.07 -0.00 0.00 0.05 -0.00 0.07 22 1 0.28 -0.27 -0.02 0.47 -0.23 -0.04 0.09 -0.07 -0.02 23 1 0.00 0.06 -0.01 0.22 -0.14 -0.00 0.29 -0.13 -0.03 40 41 42 A A A Frequencies -- 1432.0658 1469.5082 1480.8231 Red. masses -- 1.2094 1.0759 1.0858 Frc consts -- 1.4613 1.3688 1.4028 IR Inten -- 11.1689 6.9202 1.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.02 3 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 4 6 0.01 -0.01 -0.00 0.02 0.04 -0.03 0.01 -0.04 0.02 5 6 0.01 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 6 6 0.01 0.01 -0.00 -0.02 0.04 0.03 0.01 0.04 0.02 7 1 -0.05 -0.01 0.05 -0.01 -0.16 -0.44 -0.08 -0.14 -0.27 8 1 -0.06 0.02 0.00 0.20 -0.40 0.05 0.10 -0.27 0.04 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 10 1 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.04 -0.04 -0.03 11 1 -0.02 0.01 0.02 -0.01 0.01 -0.02 -0.04 0.04 -0.03 12 6 -0.11 0.00 0.07 -0.00 -0.02 0.00 -0.04 -0.00 -0.02 13 1 0.32 -0.11 -0.41 0.04 0.02 -0.17 0.34 -0.30 0.20 14 1 0.32 0.11 -0.41 -0.04 0.02 0.17 0.34 0.30 0.20 15 1 0.62 -0.00 -0.00 0.00 0.25 -0.00 -0.18 0.00 -0.00 16 1 -0.06 -0.02 0.00 -0.21 -0.40 -0.05 0.10 0.27 0.04 17 1 -0.05 0.01 0.05 0.01 -0.16 0.45 -0.08 0.14 -0.27 18 1 0.00 -0.01 -0.00 -0.05 0.00 -0.00 0.03 -0.00 0.00 19 1 -0.04 -0.02 0.01 0.01 0.02 0.03 -0.04 -0.02 -0.00 20 1 -0.02 -0.00 0.00 0.00 0.06 0.00 0.21 0.00 -0.04 21 1 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.09 0.00 0.21 22 1 0.00 0.01 -0.00 0.05 0.00 0.00 0.03 0.00 0.00 23 1 -0.04 0.02 0.01 -0.01 0.02 -0.03 -0.04 0.02 -0.00 43 44 45 A A A Frequencies -- 1485.3069 1491.6829 1491.7472 Red. masses -- 1.0765 1.0803 1.0756 Frc consts -- 1.3993 1.4162 1.4102 IR Inten -- 3.7613 20.9524 31.2650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.02 -0.03 0.03 0.01 0.02 -0.02 2 6 -0.04 -0.00 -0.03 -0.01 -0.01 -0.00 -0.04 0.00 -0.02 3 6 -0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.00 -0.01 -0.01 4 6 0.00 -0.02 0.01 -0.00 -0.01 0.00 0.01 0.03 -0.02 5 6 -0.01 -0.00 0.02 0.00 -0.01 -0.00 0.01 0.00 -0.01 6 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 7 1 0.00 -0.07 -0.19 0.01 0.05 0.13 0.00 0.09 0.26 8 1 0.03 -0.22 0.03 -0.06 0.12 -0.01 -0.12 0.26 -0.03 9 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.03 0.03 0.02 11 1 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.03 -0.03 0.02 12 6 0.03 -0.00 0.02 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 13 1 -0.27 0.26 -0.21 0.06 -0.00 -0.14 0.09 -0.10 0.11 14 1 -0.28 -0.26 -0.21 -0.03 0.03 0.17 0.11 0.10 0.06 15 1 0.21 0.00 -0.00 -0.01 0.22 -0.00 -0.09 -0.03 -0.00 16 1 0.03 0.22 0.03 0.02 0.04 0.00 -0.13 -0.28 -0.03 17 1 0.00 0.07 -0.19 -0.01 0.02 -0.04 0.01 -0.10 0.29 18 1 0.03 0.06 -0.01 -0.28 0.41 -0.04 -0.07 0.13 -0.01 19 1 -0.01 0.01 0.04 -0.06 0.12 0.46 -0.02 0.04 0.13 20 1 0.42 -0.00 -0.08 0.06 0.05 -0.01 0.43 -0.01 -0.08 21 1 0.17 0.00 0.40 0.02 -0.02 0.06 0.17 0.00 0.39 22 1 0.03 -0.06 -0.01 0.25 0.35 0.03 -0.14 -0.24 -0.02 23 1 -0.01 -0.01 0.04 0.05 0.11 -0.40 -0.04 -0.07 0.26 46 47 48 A A A Frequencies -- 1498.9463 1504.3622 1664.6860 Red. masses -- 1.0839 1.0898 1.0834 Frc consts -- 1.4348 1.4531 1.7688 IR Inten -- 8.1910 4.0396 188.4414 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 0.04 -0.03 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.03 0.00 0.01 -0.00 -0.00 0.00 3 6 -0.01 0.01 0.02 0.02 -0.04 -0.03 -0.00 0.00 -0.00 4 6 -0.01 0.01 0.01 -0.00 -0.02 0.00 -0.00 0.01 -0.00 5 6 0.00 -0.07 -0.00 -0.01 0.00 0.00 0.02 -0.00 -0.01 6 6 0.01 0.01 -0.01 -0.00 0.02 0.00 -0.00 -0.01 -0.00 7 1 0.03 0.08 0.15 -0.01 -0.04 -0.12 0.01 0.02 0.06 8 1 -0.10 0.09 -0.01 0.04 -0.12 0.01 -0.01 0.06 -0.00 9 8 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.04 -0.00 0.05 10 1 0.01 -0.01 -0.07 -0.02 -0.02 -0.02 -0.40 -0.41 -0.40 11 1 -0.01 -0.01 0.07 -0.02 0.02 -0.02 -0.40 0.41 -0.40 12 6 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 0.15 0.03 -0.43 -0.01 0.01 -0.02 -0.02 0.01 0.01 14 1 -0.15 0.03 0.43 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 15 1 -0.00 0.58 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 16 1 0.10 0.09 0.01 0.04 0.12 0.01 -0.01 -0.06 -0.00 17 1 -0.03 0.08 -0.14 -0.01 0.04 -0.12 0.01 -0.02 0.06 18 1 0.11 -0.13 0.02 -0.23 0.39 -0.03 0.01 -0.01 0.00 19 1 0.05 -0.03 -0.17 -0.04 0.11 0.42 0.00 -0.00 -0.01 20 1 0.00 -0.04 -0.00 -0.25 -0.00 0.04 0.00 0.00 -0.00 21 1 0.00 0.02 0.00 -0.08 0.00 -0.22 0.00 -0.00 0.00 22 1 -0.11 -0.13 -0.02 -0.23 -0.39 -0.03 0.01 0.01 0.00 23 1 -0.05 -0.04 0.17 -0.04 -0.11 0.43 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 3011.5306 3026.4295 3030.6844 Red. masses -- 1.0689 1.0632 1.0639 Frc consts -- 5.7118 5.7378 5.7575 IR Inten -- 32.1096 13.3501 13.1324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.04 2 6 -0.03 0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.02 -0.00 0.00 0.02 0.01 -0.02 -0.04 4 6 -0.00 -0.00 -0.00 0.01 0.03 -0.04 0.01 0.02 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 -0.01 0.03 0.03 -0.01 0.02 -0.00 7 1 0.01 -0.02 0.01 0.19 -0.30 0.13 0.12 -0.19 0.08 8 1 -0.00 0.00 0.01 -0.03 -0.04 -0.55 -0.01 -0.00 -0.07 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -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 0.01 0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 -0.00 0.01 0.03 -0.04 0.56 0.01 -0.00 0.07 17 1 0.01 0.02 0.01 -0.20 -0.30 -0.13 -0.12 -0.19 -0.08 18 1 -0.01 -0.01 -0.19 -0.01 -0.01 -0.21 0.03 0.03 0.59 19 1 -0.02 0.03 -0.01 0.01 -0.01 0.01 -0.15 0.26 -0.11 20 1 0.12 -0.00 0.90 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.26 0.00 -0.14 -0.00 0.00 0.00 0.01 -0.00 -0.00 22 1 -0.01 0.01 -0.19 0.01 -0.01 0.21 -0.03 0.03 -0.57 23 1 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.15 0.24 0.11 52 53 54 A A A Frequencies -- 3031.2582 3031.8066 3045.0062 Red. masses -- 1.0651 1.0594 1.0379 Frc consts -- 5.7661 5.7375 5.6701 IR Inten -- 37.0919 27.5103 17.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 -0.02 -0.04 0.00 -0.01 0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.01 0.02 0.03 -0.03 0.01 0.01 -0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.01 0.01 0.02 -0.03 -0.03 0.01 -0.01 -0.01 7 1 -0.05 0.08 -0.03 -0.23 0.35 -0.15 -0.08 0.12 -0.05 8 1 -0.01 -0.01 -0.11 0.03 0.04 0.50 0.01 0.01 0.14 9 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 -0.02 13 1 -0.01 -0.01 -0.00 0.08 0.14 0.05 -0.28 -0.46 -0.15 14 1 -0.01 0.01 -0.00 0.08 -0.14 0.05 -0.28 0.46 -0.15 15 1 0.00 0.00 0.02 -0.02 -0.00 -0.19 0.05 0.00 0.54 16 1 -0.01 0.01 -0.11 0.03 -0.04 0.49 0.01 -0.01 0.14 17 1 -0.04 -0.07 -0.03 -0.22 -0.34 -0.15 -0.08 -0.12 -0.05 18 1 0.03 0.03 0.56 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 19 1 -0.14 0.24 -0.11 -0.04 0.08 -0.03 -0.01 0.03 -0.01 20 1 0.01 -0.00 0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.29 0.00 -0.14 -0.01 -0.00 0.00 -0.03 -0.00 0.01 22 1 0.03 -0.03 0.58 -0.00 0.00 -0.01 -0.00 0.00 -0.03 23 1 -0.15 -0.25 -0.11 -0.04 -0.08 -0.03 -0.01 -0.03 -0.01 55 56 57 A A A Frequencies -- 3061.7045 3063.8366 3066.7281 Red. masses -- 1.0986 1.1016 1.0914 Frc consts -- 6.0674 6.0926 6.0476 IR Inten -- 60.8521 18.6600 53.1358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 2 6 -0.00 0.00 0.00 -0.03 -0.00 0.03 -0.05 -0.00 0.04 3 6 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.00 4 6 -0.02 -0.03 -0.05 -0.02 -0.03 -0.04 0.01 0.02 0.02 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.02 -0.03 0.04 -0.02 0.03 -0.04 0.01 -0.02 0.02 7 1 -0.27 0.42 -0.16 0.23 -0.36 0.14 -0.13 0.20 -0.08 8 1 -0.02 -0.04 -0.38 0.02 0.04 0.38 -0.01 -0.02 -0.15 9 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 1 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 0.01 0.01 0.00 14 1 0.01 -0.02 0.01 -0.02 0.04 -0.01 0.01 -0.01 0.00 15 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 0.00 0.04 16 1 0.02 -0.04 0.38 0.02 -0.04 0.37 -0.01 0.02 -0.14 17 1 0.28 0.43 0.17 0.23 0.35 0.14 -0.13 -0.19 -0.08 18 1 0.00 -0.00 0.04 -0.00 -0.00 -0.03 -0.01 -0.00 -0.09 19 1 -0.12 0.20 -0.08 -0.05 0.09 -0.04 0.16 -0.27 0.11 20 1 -0.00 0.00 -0.00 -0.04 0.00 -0.21 -0.04 0.00 -0.21 21 1 0.00 -0.00 -0.00 0.44 0.00 -0.20 0.67 0.00 -0.32 22 1 -0.00 -0.00 -0.04 -0.00 0.00 -0.03 -0.01 0.00 -0.09 23 1 0.12 0.20 0.08 -0.06 -0.10 -0.04 0.16 0.27 0.11 58 59 60 A A A Frequencies -- 3073.9574 3076.8978 3111.6689 Red. masses -- 1.1015 1.1031 1.1015 Frc consts -- 6.1324 6.1531 6.2835 IR Inten -- 21.7734 79.1201 11.7831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.04 -0.02 -0.03 -0.04 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 3 6 0.02 -0.04 0.04 -0.02 0.03 -0.04 -0.00 0.00 -0.00 4 6 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.01 7 1 0.06 -0.09 0.03 0.06 -0.09 0.03 0.02 -0.03 0.01 8 1 0.01 0.02 0.18 0.01 0.02 0.21 0.00 0.01 0.06 9 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 -0.08 13 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.19 0.32 0.09 14 1 -0.00 0.00 -0.00 -0.02 0.03 -0.01 0.21 -0.35 0.10 15 1 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.06 0.00 0.81 16 1 -0.01 0.02 -0.19 0.01 -0.02 0.21 0.00 -0.01 0.06 17 1 -0.06 -0.09 -0.03 0.06 0.09 0.03 0.02 0.03 0.01 18 1 -0.01 -0.03 -0.33 0.01 0.03 0.35 -0.00 0.00 0.01 19 1 -0.28 0.48 -0.19 0.25 -0.42 0.17 0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.00 0.04 -0.00 0.22 0.00 -0.00 0.00 21 1 0.00 0.00 -0.00 -0.14 -0.00 0.06 -0.00 -0.00 0.00 22 1 0.01 -0.02 0.32 0.01 -0.03 0.36 -0.00 -0.00 0.01 23 1 0.28 0.47 0.18 0.26 0.44 0.17 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3118.3876 3656.2461 3732.7143 Red. masses -- 1.1047 1.0430 1.0869 Frc consts -- 6.3291 8.2153 8.9227 IR Inten -- 16.7758 212.7048 274.9363 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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.01 -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 8 -0.00 -0.00 0.00 0.04 -0.00 0.03 -0.00 -0.07 -0.00 10 1 -0.00 0.00 -0.00 -0.33 0.59 -0.22 -0.35 0.57 -0.22 11 1 0.00 0.00 0.00 -0.33 -0.59 -0.22 0.35 0.57 0.22 12 6 -0.00 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 0.37 0.58 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.36 0.56 -0.19 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 -- 613.080048 1081.081643 1224.154861 X 0.999963 -0.000006 -0.008651 Y 0.000006 1.000000 -0.000007 Z 0.008651 0.000007 0.999963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14128 0.08012 0.07075 Rotational constants (GHZ): 2.94373 1.66938 1.47428 Zero-point vibrational energy 560182.8 (Joules/Mol) 133.88690 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.76 193.61 288.68 363.45 413.02 (Kelvin) 424.36 495.90 586.54 593.69 666.57 673.73 687.41 826.18 1078.01 1113.93 1115.83 1215.28 1244.45 1262.10 1315.25 1374.46 1387.32 1454.91 1476.07 1499.67 1557.28 1613.09 1661.30 1693.65 1698.05 1839.79 1844.77 1886.10 1900.42 1969.07 1978.71 1991.68 1993.05 2028.59 2060.42 2114.29 2130.57 2137.03 2146.20 2146.29 2156.65 2164.44 2395.11 4332.92 4354.36 4360.48 4361.30 4362.09 4381.08 4405.11 4408.18 4412.34 4422.74 4426.97 4477.00 4486.66 5260.52 5370.54 Zero-point correction= 0.213362 (Hartree/Particle) Thermal correction to Energy= 0.222419 Thermal correction to Enthalpy= 0.223363 Thermal correction to Gibbs Free Energy= 0.180130 Sum of electronic and zero-point Energies= -350.721355 Sum of electronic and thermal Energies= -350.712298 Sum of electronic and thermal Enthalpies= -350.711354 Sum of electronic and thermal Free Energies= -350.754587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 139.570 35.590 90.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.186 Vibrational 137.793 29.629 22.669 Vibration 1 0.595 1.978 4.878 Vibration 2 0.613 1.919 2.880 Vibration 3 0.638 1.839 2.127 Vibration 4 0.664 1.758 1.712 Vibration 5 0.684 1.698 1.491 Vibration 6 0.689 1.683 1.445 Vibration 7 0.723 1.586 1.190 Vibration 8 0.772 1.454 0.935 Vibration 9 0.776 1.443 0.917 Vibration 10 0.821 1.331 0.757 Vibration 11 0.825 1.320 0.742 Vibration 12 0.834 1.299 0.716 Vibration 13 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.139954D-82 -82.854015 -190.778421 Total V=0 0.193096D+16 15.285772 35.196791 Vib (Bot) 0.894122D-96 -96.048603 -221.160082 Vib (Bot) 1 0.426436D+01 0.629854 1.450292 Vib (Bot) 2 0.151324D+01 0.179908 0.414253 Vib (Bot) 3 0.993537D+00 -0.002816 -0.006484 Vib (Bot) 4 0.771669D+00 -0.112569 -0.259200 Vib (Bot) 5 0.667237D+00 -0.175720 -0.404610 Vib (Bot) 6 0.646615D+00 -0.189355 -0.436005 Vib (Bot) 7 0.537143D+00 -0.269910 -0.621491 Vib (Bot) 8 0.434745D+00 -0.361765 -0.832995 Vib (Bot) 9 0.427912D+00 -0.368646 -0.848838 Vib (Bot) 10 0.366133D+00 -0.436361 -1.004759 Vib (Bot) 11 0.360736D+00 -0.442811 -1.019610 Vib (Bot) 12 0.350719D+00 -0.455041 -1.047771 Vib (Bot) 13 0.266904D+00 -0.573645 -1.320865 Vib (V=0) 0.123363D+03 2.091184 4.815129 Vib (V=0) 1 0.479357D+01 0.680659 1.567276 Vib (V=0) 2 0.209370D+01 0.320915 0.738935 Vib (V=0) 3 0.161226D+01 0.207434 0.477635 Vib (V=0) 4 0.141950D+01 0.152134 0.350302 Vib (V=0) 5 0.133379D+01 0.125087 0.288024 Vib (V=0) 6 0.131738D+01 0.119711 0.275645 Vib (V=0) 7 0.123384D+01 0.091259 0.210132 Vib (V=0) 8 0.116257D+01 0.065420 0.150636 Vib (V=0) 9 0.115811D+01 0.063750 0.146789 Vib (V=0) 10 0.111972D+01 0.049110 0.113079 Vib (V=0) 11 0.111655D+01 0.047877 0.110241 Vib (V=0) 12 0.111074D+01 0.045612 0.105027 Vib (V=0) 13 0.106678D+01 0.028074 0.064643 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.322442D+06 5.508452 12.683679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004621 -0.000014564 0.000039099 2 6 -0.000010414 -0.000018280 -0.000007601 3 6 -0.000003633 -0.000017673 -0.000017088 4 6 0.000008746 0.000005144 0.000046692 5 6 -0.000021797 0.000025003 -0.000045997 6 6 0.000030027 0.000014068 -0.000018928 7 1 -0.000002267 -0.000001318 0.000012132 8 1 -0.000005494 -0.000003944 0.000011949 9 8 0.000072800 0.000019756 -0.000028241 10 1 -0.000006462 0.000006491 0.000032618 11 1 -0.000033530 0.000005698 -0.000009056 12 6 -0.000001276 0.000001050 -0.000035381 13 1 -0.000016169 0.000021873 0.000019306 14 1 -0.000018618 0.000003599 0.000029195 15 1 -0.000008564 0.000015064 0.000031097 16 1 -0.000008720 -0.000008559 0.000002618 17 1 -0.000008160 0.000008202 -0.000023331 18 1 0.000004790 -0.000004643 -0.000001752 19 1 0.000008760 -0.000008925 -0.000012417 20 1 0.000004112 -0.000023649 -0.000000264 21 1 0.000008431 -0.000015628 -0.000012060 22 1 0.000004474 -0.000000150 -0.000003937 23 1 0.000007586 -0.000008614 -0.000008652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072800 RMS 0.000019550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037323 RMS 0.000008432 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 --- 0.00009 0.00288 0.00423 0.00429 0.00524 Eigenvalues --- 0.01499 0.01519 0.02184 0.02644 0.03524 Eigenvalues --- 0.03603 0.03781 0.03866 0.03897 0.04060 Eigenvalues --- 0.04366 0.04477 0.04513 0.05336 0.05495 Eigenvalues --- 0.05857 0.06273 0.07076 0.07090 0.07360 Eigenvalues --- 0.07647 0.07764 0.07910 0.07957 0.10070 Eigenvalues --- 0.10073 0.10541 0.11280 0.12427 0.12645 Eigenvalues --- 0.13399 0.14764 0.15989 0.17096 0.18781 Eigenvalues --- 0.21398 0.24048 0.24839 0.24842 0.27123 Eigenvalues --- 0.27293 0.28756 0.31445 0.32336 0.32534 Eigenvalues --- 0.32616 0.32673 0.32794 0.33330 0.33378 Eigenvalues --- 0.33474 0.33650 0.33700 0.33741 0.33958 Eigenvalues --- 0.34527 0.49080 0.49190 Angle between quadratic step and forces= 83.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075469 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89374 -0.00002 0.00000 -0.00009 -0.00009 2.89365 R2 2.89749 0.00002 0.00000 0.00011 0.00011 2.89760 R3 2.06741 -0.00001 0.00000 0.00000 0.00000 2.06741 R4 2.06354 -0.00000 0.00000 -0.00000 -0.00000 2.06353 R5 2.89364 0.00000 0.00000 0.00000 0.00000 2.89364 R6 2.07106 -0.00001 0.00000 -0.00003 -0.00003 2.07103 R7 2.06442 -0.00000 0.00000 -0.00001 -0.00001 2.06441 R8 2.89757 0.00001 0.00000 0.00001 0.00001 2.89758 R9 2.06741 -0.00000 0.00000 -0.00002 -0.00002 2.06738 R10 2.06356 -0.00001 0.00000 -0.00002 -0.00002 2.06354 R11 2.86905 0.00001 0.00000 0.00009 0.00009 2.86914 R12 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R13 2.06604 -0.00001 0.00000 -0.00006 -0.00006 2.06598 R14 2.86927 -0.00002 0.00000 -0.00013 -0.00013 2.86914 R15 3.07663 0.00001 0.00000 0.00011 0.00011 3.07673 R16 2.85313 -0.00001 0.00000 -0.00006 -0.00006 2.85308 R17 2.06604 -0.00001 0.00000 -0.00002 -0.00002 2.06602 R18 2.06921 0.00000 0.00000 0.00000 0.00000 2.06921 R19 1.84340 -0.00004 0.00000 -0.00010 -0.00010 1.84330 R20 1.84340 -0.00004 0.00000 -0.00009 -0.00009 1.84331 R21 2.06134 -0.00000 0.00000 0.00000 0.00000 2.06134 R22 2.06141 -0.00002 0.00000 -0.00009 -0.00009 2.06132 R23 2.06282 0.00001 0.00000 0.00004 0.00004 2.06286 A1 1.94781 0.00001 0.00000 0.00009 0.00009 1.94790 A2 1.91394 -0.00000 0.00000 -0.00004 -0.00004 1.91389 A3 1.93040 0.00000 0.00000 0.00009 0.00009 1.93050 A4 1.91598 -0.00000 0.00000 0.00004 0.00004 1.91601 A5 1.89403 -0.00001 0.00000 -0.00011 -0.00011 1.89393 A6 1.85951 0.00000 0.00000 -0.00007 -0.00007 1.85944 A7 1.93902 -0.00001 0.00000 -0.00008 -0.00008 1.93895 A8 1.91042 0.00001 0.00000 0.00006 0.00006 1.91048 A9 1.91951 -0.00000 0.00000 -0.00005 -0.00005 1.91946 A10 1.91052 -0.00000 0.00000 0.00001 0.00001 1.91053 A11 1.91941 0.00001 0.00000 0.00004 0.00004 1.91945 A12 1.86339 -0.00000 0.00000 0.00002 0.00002 1.86341 A13 1.94804 0.00000 0.00000 0.00004 0.00004 1.94808 A14 1.91387 -0.00000 0.00000 0.00001 0.00001 1.91388 A15 1.93045 0.00000 0.00000 0.00001 0.00001 1.93046 A16 1.91579 0.00000 0.00000 0.00001 0.00001 1.91580 A17 1.89400 -0.00001 0.00000 -0.00008 -0.00008 1.89392 A18 1.85952 -0.00000 0.00000 0.00001 0.00001 1.85953 A19 1.99715 -0.00000 0.00000 -0.00004 -0.00004 1.99711 A20 1.91444 -0.00000 0.00000 0.00002 0.00002 1.91446 A21 1.94684 0.00002 0.00000 0.00005 0.00005 1.94689 A22 1.82866 0.00001 0.00000 0.00004 0.00004 1.82871 A23 1.92167 -0.00002 0.00000 -0.00018 -0.00018 1.92149 A24 1.84526 0.00000 0.00000 0.00012 0.00012 1.84538 A25 1.98669 -0.00000 0.00000 -0.00001 -0.00001 1.98668 A26 1.80062 -0.00001 0.00000 -0.00015 -0.00015 1.80048 A27 2.00073 0.00000 0.00000 0.00006 0.00006 2.00079 A28 1.80039 0.00001 0.00000 0.00009 0.00009 1.80048 A29 2.00058 0.00000 0.00000 -0.00002 -0.00002 2.00057 A30 1.84274 0.00000 0.00000 0.00001 0.00001 1.84275 A31 1.99704 0.00000 0.00000 0.00011 0.00011 1.99715 A32 1.94715 -0.00000 0.00000 0.00003 0.00003 1.94718 A33 1.91444 -0.00001 0.00000 -0.00010 -0.00010 1.91435 A34 1.92135 -0.00000 0.00000 0.00003 0.00003 1.92139 A35 1.82879 -0.00000 0.00000 -0.00010 -0.00010 1.82870 A36 1.84524 0.00000 0.00000 0.00000 0.00000 1.84524 A37 1.95635 0.00001 0.00000 0.00018 0.00018 1.95653 A38 1.95635 0.00001 0.00000 0.00028 0.00028 1.95663 A39 1.87637 0.00000 0.00000 0.00021 0.00021 1.87657 A40 1.95068 -0.00000 0.00000 0.00001 0.00001 1.95068 A41 1.95067 -0.00002 0.00000 -0.00012 -0.00012 1.95055 A42 1.88512 -0.00000 0.00000 -0.00006 -0.00006 1.88506 A43 1.91186 0.00001 0.00000 0.00017 0.00017 1.91203 A44 1.88153 -0.00001 0.00000 -0.00023 -0.00023 1.88131 A45 1.88117 0.00001 0.00000 0.00023 0.00023 1.88139 D1 -0.96968 0.00000 0.00000 0.00014 0.00014 -0.96954 D2 1.14227 -0.00000 0.00000 0.00014 0.00014 1.14241 D3 -3.09891 0.00000 0.00000 0.00017 0.00017 -3.09874 D4 1.15727 0.00001 0.00000 0.00021 0.00021 1.15748 D5 -3.01396 0.00000 0.00000 0.00021 0.00021 -3.01375 D6 -0.97196 0.00000 0.00000 0.00024 0.00024 -0.97172 D7 -3.08013 0.00000 0.00000 0.00015 0.00015 -3.07998 D8 -0.96818 -0.00000 0.00000 0.00015 0.00015 -0.96802 D9 1.07382 0.00000 0.00000 0.00018 0.00018 1.07401 D10 0.88061 -0.00000 0.00000 -0.00023 -0.00023 0.88038 D11 3.07629 0.00000 0.00000 -0.00007 -0.00007 3.07623 D12 -1.16831 0.00000 0.00000 -0.00011 -0.00011 -1.16841 D13 -1.24516 -0.00000 0.00000 -0.00025 -0.00025 -1.24541 D14 0.95052 0.00000 0.00000 -0.00009 -0.00009 0.95043 D15 2.98911 0.00000 0.00000 -0.00013 -0.00013 2.98897 D16 3.01213 0.00000 0.00000 -0.00013 -0.00013 3.01200 D17 -1.07537 0.00000 0.00000 0.00003 0.00003 -1.07534 D18 0.96321 0.00001 0.00000 -0.00001 -0.00001 0.96321 D19 0.96935 0.00000 0.00000 0.00010 0.00010 0.96945 D20 -1.15746 -0.00000 0.00000 0.00005 0.00005 -1.15741 D21 3.07994 -0.00000 0.00000 0.00003 0.00003 3.07998 D22 -1.14255 0.00000 0.00000 0.00007 0.00007 -1.14247 D23 3.01383 -0.00000 0.00000 0.00002 0.00002 3.01385 D24 0.96805 -0.00000 0.00000 0.00000 0.00000 0.96805 D25 3.09863 0.00000 0.00000 0.00002 0.00002 3.09866 D26 0.97182 -0.00000 0.00000 -0.00003 -0.00003 0.97179 D27 -1.07396 -0.00000 0.00000 -0.00005 -0.00005 -1.07400 D28 -0.87992 -0.00001 0.00000 -0.00015 -0.00015 -0.88007 D29 1.16890 -0.00000 0.00000 -0.00011 -0.00011 1.16879 D30 -3.07586 0.00001 0.00000 0.00008 0.00008 -3.07578 D31 1.24579 -0.00001 0.00000 -0.00010 -0.00010 1.24568 D32 -2.98858 -0.00000 0.00000 -0.00006 -0.00006 -2.98865 D33 -0.95016 0.00001 0.00000 0.00013 0.00013 -0.95003 D34 -3.01162 -0.00001 0.00000 -0.00014 -0.00014 -3.01176 D35 -0.96280 -0.00000 0.00000 -0.00010 -0.00010 -0.96290 D36 1.07562 0.00001 0.00000 0.00010 0.00010 1.07572 D37 0.78195 -0.00000 0.00000 -0.00005 -0.00005 0.78190 D38 -1.15587 -0.00000 0.00000 -0.00008 -0.00008 -1.15595 D39 3.13324 -0.00000 0.00000 -0.00003 -0.00003 3.13321 D40 -1.31533 0.00000 0.00000 -0.00008 -0.00008 -1.31541 D41 3.03004 -0.00000 0.00000 -0.00011 -0.00011 3.02994 D42 1.03596 0.00000 0.00000 -0.00006 -0.00006 1.03590 D43 2.99098 0.00000 0.00000 -0.00017 -0.00017 2.99081 D44 1.05316 0.00000 0.00000 -0.00019 -0.00019 1.05297 D45 -0.94092 0.00000 0.00000 -0.00015 -0.00015 -0.94106 D46 -0.78235 0.00001 0.00000 0.00024 0.00024 -0.78211 D47 -2.99144 0.00001 0.00000 0.00009 0.00009 -2.99135 D48 1.31496 0.00000 0.00000 0.00012 0.00012 1.31508 D49 1.15561 0.00000 0.00000 0.00012 0.00012 1.15573 D50 -1.05348 -0.00000 0.00000 -0.00003 -0.00003 -1.05352 D51 -3.03027 -0.00000 0.00000 -0.00000 -0.00000 -3.03027 D52 -3.13371 0.00001 0.00000 0.00019 0.00019 -3.13352 D53 0.94039 0.00001 0.00000 0.00003 0.00003 0.94042 D54 -1.03640 0.00000 0.00000 0.00006 0.00006 -1.03633 D55 3.12054 -0.00001 0.00000 -0.00421 -0.00421 3.11633 D56 -1.05070 0.00000 0.00000 -0.00362 -0.00362 -1.05432 D57 1.04820 -0.00000 0.00000 -0.00418 -0.00418 1.04402 D58 -3.12304 0.00001 0.00000 -0.00358 -0.00358 -3.12662 D59 -1.05709 -0.00001 0.00000 -0.00421 -0.00421 -1.06130 D60 1.05486 0.00000 0.00000 -0.00361 -0.00361 1.05125 D61 0.89365 -0.00001 0.00000 -0.00015 -0.00015 0.89350 D62 3.04350 -0.00000 0.00000 -0.00001 -0.00001 3.04349 D63 -1.17324 0.00000 0.00000 0.00016 0.00016 -1.17308 D64 -3.04460 -0.00001 0.00000 -0.00012 -0.00012 -3.04472 D65 -0.89475 -0.00000 0.00000 0.00002 0.00002 -0.89473 D66 1.17169 0.00000 0.00000 0.00019 0.00019 1.17188 D67 -1.07565 0.00000 0.00000 -0.00001 -0.00001 -1.07566 D68 1.07420 0.00001 0.00000 0.00013 0.00013 1.07433 D69 3.14064 0.00001 0.00000 0.00030 0.00030 3.14094 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004801 0.001800 NO RMS Displacement 0.000755 0.001200 YES Predicted change in Energy=-5.083540D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5313 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5333 -DE/DX = 0.0 ! ! R3 R(1,22) 1.094 -DE/DX = 0.0 ! ! R4 R(1,23) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5313 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0959 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,18) 1.094 -DE/DX = 0.0 ! ! R10 R(3,19) 1.092 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5183 -DE/DX = 0.0 ! ! R12 R(4,16) 1.095 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0933 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5183 -DE/DX = 0.0 ! ! R15 R(5,9) 1.6281 -DE/DX = 0.0 ! ! R16 R(5,12) 1.5098 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R18 R(6,8) 1.095 -DE/DX = 0.0 ! ! R19 R(9,10) 0.9754 -DE/DX = 0.0 ! ! R20 R(9,11) 0.9754 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0908 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0908 -DE/DX = 0.0 ! ! R23 R(12,15) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.6063 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.6581 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6093 -DE/DX = 0.0 ! ! A4 A(6,1,22) 109.7795 -DE/DX = 0.0 ! ! A5 A(6,1,23) 108.5139 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0935 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.4627 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.9769 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.4654 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9763 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7657 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.617 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.657 -DE/DX = 0.0 ! ! A15 A(2,3,19) 110.6071 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.7673 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.5136 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.5429 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4259 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.6902 -DE/DX = 0.0 ! ! A21 A(3,4,17) 111.5488 -DE/DX = 0.0 ! ! A22 A(5,4,16) 104.7772 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.0934 -DE/DX = 0.0 ! ! A24 A(16,4,17) 105.7325 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.8284 -DE/DX = 0.0 ! ! A26 A(4,5,9) 103.1596 -DE/DX = 0.0 ! ! A27 A(4,5,12) 114.6367 -DE/DX = 0.0 ! ! A28 A(6,5,9) 103.1601 -DE/DX = 0.0 ! ! A29 A(6,5,12) 114.624 -DE/DX = 0.0 ! ! A30 A(9,5,12) 105.582 -DE/DX = 0.0 ! ! A31 A(1,6,5) 114.4284 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5651 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.684 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.0874 -DE/DX = 0.0 ! ! A35 A(5,6,8) 104.7767 -DE/DX = 0.0 ! ! A36 A(7,6,8) 105.7243 -DE/DX = 0.0 ! ! A37 A(5,9,10) 112.101 -DE/DX = 0.0 ! ! A38 A(5,9,11) 112.1067 -DE/DX = 0.0 ! ! A39 A(10,9,11) 107.5196 -DE/DX = 0.0 ! ! A40 A(5,12,13) 111.7659 -DE/DX = 0.0 ! ! A41 A(5,12,14) 111.7583 -DE/DX = 0.0 ! ! A42 A(5,12,15) 108.0062 -DE/DX = 0.0 ! ! A43 A(13,12,14) 109.5514 -DE/DX = 0.0 ! ! A44 A(13,12,15) 107.7909 -DE/DX = 0.0 ! ! A45 A(14,12,15) 107.7959 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.5508 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.4553 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5448 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.3185 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.6754 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.6755 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.4698 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.4637 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.5362 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 50.4423 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 176.2547 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.9452 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -71.3569 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 54.4555 -DE/DX = 0.0 ! ! D15 D(22,1,6,8) 171.2556 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 172.5752 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -61.6124 -DE/DX = 0.0 ! ! D18 D(23,1,6,8) 55.1877 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.5456 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.3147 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 176.4698 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -65.459 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.6808 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 55.4653 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 177.54 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.6797 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -61.5358 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -50.4243 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 66.9666 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.2291 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 71.3723 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -171.2368 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.4325 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -172.561 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -55.1701 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.6342 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 44.7993 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -66.2308 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) 179.5196 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -75.3673 -DE/DX = 0.0 ! ! D41 D(16,4,5,9) 173.6026 -DE/DX = 0.0 ! ! D42 D(16,4,5,12) 59.3529 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 171.3608 -DE/DX = 0.0 ! ! D44 D(17,4,5,9) 60.3307 -DE/DX = 0.0 ! ! D45 D(17,4,5,12) -53.9189 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -44.8114 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -171.3919 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 75.3486 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 66.2185 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.3621 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -173.6215 -DE/DX = 0.0 ! ! D52 D(12,5,6,1) -179.5375 -DE/DX = 0.0 ! ! D53 D(12,5,6,7) 53.8819 -DE/DX = 0.0 ! ! D54 D(12,5,6,8) -59.3775 -DE/DX = 0.0 ! ! D55 D(4,5,9,10) 178.5523 -DE/DX = 0.0 ! ! D56 D(4,5,9,11) -60.4079 -DE/DX = 0.0 ! ! D57 D(6,5,9,10) 59.8179 -DE/DX = 0.0 ! ! D58 D(6,5,9,11) -179.1423 -DE/DX = 0.0 ! ! D59 D(12,5,9,10) -60.8078 -DE/DX = 0.0 ! ! D60 D(12,5,9,11) 60.232 -DE/DX = 0.0 ! ! D61 D(4,5,12,13) 51.1939 -DE/DX = 0.0 ! ! D62 D(4,5,12,14) 174.3791 -DE/DX = 0.0 ! ! D63 D(4,5,12,15) -67.2127 -DE/DX = 0.0 ! ! D64 D(6,5,12,13) -174.4496 -DE/DX = 0.0 ! ! D65 D(6,5,12,14) -51.2644 -DE/DX = 0.0 ! ! D66 D(6,5,12,15) 67.1438 -DE/DX = 0.0 ! ! D67 D(9,5,12,13) -61.6307 -DE/DX = 0.0 ! ! D68 D(9,5,12,14) 61.5544 -DE/DX = 0.0 ! ! D69 D(9,5,12,15) 179.9627 -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 0.257443D+01 0.654354D+01 0.218269D+02 x 0.209453D+01 0.532378D+01 0.177582D+02 y -0.403273D-01 -0.102502D+00 -0.341910D+00 z -0.149632D+01 -0.380327D+01 -0.126864D+02 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 0.107328D+03 0.159044D+02 0.176961D+02 aniso 0.844350D+01 0.125120D+01 0.139215D+01 xx 0.108973D+03 0.161482D+02 0.179673D+02 yx 0.340026D+01 0.503866D+00 0.560627D+00 yy 0.105145D+03 0.155809D+02 0.173361D+02 zx -0.154694D+01 -0.229232D+00 -0.255055D+00 zy -0.243499D+01 -0.360828D+00 -0.401476D+00 zz 0.107867D+03 0.159842D+02 0.177848D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01159114 0.00565153 -0.06384829 6 2.37367967 0.02938192 -1.70203067 6 4.76032385 0.06835347 -0.06631220 6 4.80820089 -2.14363617 1.80470609 6 2.40867064 -2.44394639 3.34857156 6 0.00073289 -2.20745456 1.80629513 1 -1.64149430 -2.15241170 3.05872306 1 -0.14188689 -3.99437537 0.77275657 8 2.37521291 0.09073859 5.09209756 1 0.88665990 0.16643312 6.17680678 1 3.85976641 0.20416181 6.17900198 6 2.43815786 -4.63262441 5.17864889 1 4.12272332 -4.61312324 6.36649250 1 0.75533267 -4.65639965 6.36900318 1 2.45937306 -6.38010800 4.08271664 1 4.99765167 -3.92654415 0.77169894 1 6.44958966 -2.04403993 3.05549023 1 4.86841455 1.85771123 0.96358500 1 6.45070578 -0.03392512 -1.24547681 1 2.39501539 -1.64986785 -2.91402927 1 2.35161451 1.66884842 -2.95641391 1 -0.16555260 1.79137289 0.96653496 1 -1.69983341 -0.14066558 -1.24139543 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.257443D+01 0.654354D+01 0.218269D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.257443D+01 0.654354D+01 0.218269D+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 0.107328D+03 0.159044D+02 0.176961D+02 aniso 0.844350D+01 0.125120D+01 0.139215D+01 xx 0.106777D+03 0.158227D+02 0.176051D+02 yx 0.165154D-01 0.244733D-02 0.272302D-02 yy 0.105278D+03 0.156006D+02 0.173580D+02 zx 0.563642D-01 0.835231D-02 0.929320D-02 zy -0.425686D+01 -0.630802D+00 -0.701862D+00 zz 0.109930D+03 0.162900D+02 0.181251D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\0 4-Feb-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) protonated 1-methycyclohexanol\\1,1\C,-0 .0310790375,-0.002510376,0.0146943535\C,-0.0026378143,0.0086869481,1.5 456896339\C,1.4356877116,-0.0153123673,2.0704452696\C,2.2653893241,1.1 397351877,1.4972509078\C,2.1931341221,1.2755958992,-0.0131670646\C,0.7 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ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 2 hours 12 minutes 48.9 seconds. Elapsed time: 0 days 2 hours 12 minutes 53.6 seconds. File lengths (MBytes): RWF= 216 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 4 11:43:14 2021.